← Back to consensus flows

Methyl 3,7-diacetoxy-12-oxocholan-24-oate

UUID bca64bb5-86cc-469a-84cb-b77c0a6fcfa9
Flow Object IDfo-14ad42d92cf79bf4
Source EF 3.1
Context Environmental → Water → Surface water
CAS Numbers 28535-81-1
EC Numbers 249-070-6
prefLabel
Language Value Provenance
en Methyl 3,7-diacetoxy-12-oxocholan-24-oate
altLabel
Language Value Provenance
en 3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester
en 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate
en 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate
en Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,5β,7α)-
en Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate
en Methyl 3α,7α-diacetoxy-12-oxo-5β-cholan-24-oate
en Methyl 3α,7α-diacetoxy-12-oxo-5β-cholanate
References
Shared Properties
Predicate Value
InChIKey GEPJGFUWAZWPFO-UHFFFAOYSA-N, GVIZCQOBODPSLY-UHFFFAOYSA-N, GVIZCQOBODPSLY-ZNYVGMLLSA-N
InChI InChI=1S/C16H24O2/c1-4-15(5-2)12-17-16(6-3,18-13-15)14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3, InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3, InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1
IUPAC name (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetoxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester, (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester, 2,5,5-triethyl-2-phenyl-1,3-dioxane, 4-(3,7-diacetoxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)valeric acid methyl ester, 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester, methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate, methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate, methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate, methyl 4-(3,7-diacetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate, methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate, methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Molecular formula C16H24O2, C29H44O7
SMILES CC(CCC(=O)OC)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C, CCC1(COC(OC1)(CC)C2=CC=CC=C2)CC, C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 bca64bb5-86cc-469a-84cb-b77c0a6fcfa9 methyl 3,7-diacetoxy-12-oxocholan-24-oate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 methyl 3,7-diacetoxy-12-oxocholan-24-oate Emissions/Emissions to water/Emissions to fresh water kg exactMatch

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 consensus_match group_key=methyl3,7-diacetoxy-12-oxocholan-24-oate||dimension=Environmental > media=Water > water_body=Unknown; cas=28535-81-1; added Common Chemistry CAS names as altLabel: 3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester, 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate, 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate, Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,5β,7α)-, Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate, Methyl 3α,7α-diacetoxy-12-oxo-5β-cholan-24-oate, Methyl 3α,7α-diacetoxy-12-oxo-5β-cholanate; object_uuid=fo-14ad42d92cf79bf4
cas_match_labels 1 consensus_match group_key=methyl3,7-diacetoxy-12-oxocholan-24-oate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'28535-81-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-14ad42d92cf79bf4: {'28535-81-1': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodySurface water

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,5β,7α)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl 3α,7α-diacetoxy-12-oxo-5β-cholan-24-oate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl 3α,7α-diacetoxy-12-oxo-5β-cholanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=methyl3,7-diacetoxy-12-oxocholan-24-oate||dimension=Environmental > media=Water > water_body=Unknown; cas=28535-81-1; added Common Chemistry CAS names as altLabel: 3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester, 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate, 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate, Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,5β,7α)-, Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate, Methyl 3α,7α-diacetoxy-12-oxo-5β-cholan-24-oate, Methyl 3α,7α-diacetoxy-12-oxo-5β-cholanate; object_uuid=fo-14ad42d92cf79bf4
cas_match_labels None {'28535-81-1': 'exactMatch'} group_key=methyl3,7-diacetoxy-12-oxocholan-24-oate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'28535-81-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-14ad42d92cf79bf4: {'28535-81-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "bca64bb5-86cc-469a-84cb-b77c0a6fcfa9",
  "name": null,
  "cas_numbers": [
    "28535-81-1"
  ],
  "ec_numbers": [
    "249-070-6"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Surface water"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 367.57
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 367.57
    }
  ],
  "source": "EF 3.1",
  "identifier": "bca64bb5-86cc-469a-84cb-b77c0a6fcfa9",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "bca64bb5-86cc-469a-84cb-b77c0a6fcfa9",
      "source_flow_name": "methyl 3,7-diacetoxy-12-oxocholan-24-oate",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to water",
          "Emissions to fresh water"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Methyl 3,7-diacetoxy-12-oxocholan-24-oate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "normalize_name_case",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-suwa",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C16H24O2",
        "C29H44O7"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:119834",
          "CID:233655",
          "CID:10553555"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GEPJGFUWAZWPFO-UHFFFAOYSA-N",
        "GVIZCQOBODPSLY-UHFFFAOYSA-N",
        "GVIZCQOBODPSLY-ZNYVGMLLSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:119834",
          "CID:233655",
          "CID:10553555"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC(CCC(=O)OC)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C",
        "CCC1(COC(OC1)(CC)C2=CC=CC=C2)CC",
        "C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:119834",
          "CID:233655",
          "CID:10553555"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C16H24O2/c1-4-15(5-2)12-17-16(6-3,18-13-15)14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3",
        "InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3",
        "InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:119834",
          "CID:233655",
          "CID:10553555"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetoxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester",
        "(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester",
        "2,5,5-triethyl-2-phenyl-1,3-dioxane",
        "4-(3,7-diacetoxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)valeric acid methyl ester",
        "4-(3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester",
        "methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate",
        "methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate",
        "methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate",
        "methyl 4-(3,7-diacetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate",
        "methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate",
        "methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:119834",
          "CID:233655",
          "CID:10553555"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J130.604I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10553555;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.044.594",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10553555;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=28535-81-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10553555;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID30283622",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:233655;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID80951223",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10553555;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=32530",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:233655;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/61WHO74ZK2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10553555;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10553555",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10553555;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[28535-81-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/119834",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:119834;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[28535-81-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/233655",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:233655;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[28535-81-1]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3618378",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10553555;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126610269",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:119834;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27263387",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10553555;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82018255",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:233655;CAS:28535-81-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[28535-81-1]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:28535-81-1",
          "https://commonchemistry.cas.org/detail?cas_rn=28535-81-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:28535-81-1",
          "https://commonchemistry.cas.org/detail?cas_rn=28535-81-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:28535-81-1",
          "https://commonchemistry.cas.org/detail?cas_rn=28535-81-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,5β,7α)-",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:28535-81-1",
          "https://commonchemistry.cas.org/detail?cas_rn=28535-81-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:28535-81-1",
          "https://commonchemistry.cas.org/detail?cas_rn=28535-81-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 3α,7α-diacetoxy-12-oxo-5β-cholan-24-oate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:28535-81-1",
          "https://commonchemistry.cas.org/detail?cas_rn=28535-81-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 3α,7α-diacetoxy-12-oxo-5β-cholanate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:28535-81-1",
          "https://commonchemistry.cas.org/detail?cas_rn=28535-81-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "28535-81-1": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/bca64bb5-86cc-469a-84cb-b77c0a6fcfa9",
        "skos:prefLabel": "methyl 3,7-diacetoxy-12-oxocholan-24-oate",
        "context": "Emissions/Emissions to water/Emissions to fresh water",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/bca64bb5-86cc-469a-84cb-b77c0a6fcfa9"
      },
      "xkos:mapType": {
        "@id": "http://www.w3.org/2004/02/skos/core#exactMatch"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "flow_object_id": "fo-14ad42d92cf79bf4"
}