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Lithocholic Acid

UUID 51edbf20-a7a2-4eb2-8b8f-4d564f825881
Flow Object IDfo-51bf65cff807af90
Source EF 3.1
Context Environmental → Water → Surface water
CAS Numbers 434-13-9
EC Numbers 207-099-1
prefLabel
Language Value Provenance
en Lithocholic Acid
altLabel
Language Value Provenance
en (3alpha,5beta)-3-hydroxycholan-24-oic acid
en 3alpha-Hydroxy-5beta-cholanate
en 3alpha-Hydroxy-5beta-cholanic acid
en 3alpha-hydroxy-5beta-cholan-24-oic acid
en 3alpha-hydroxy-5beta-cholanoic acid
en 5beta-cholanic acid-3alpha-ol
en (3α,5β)-3-Hydroxycholan-24-oic acid
en 17β-(1-Methyl-3-carboxypropyl)etiocholan-3α-ol
en 3-Hydroxycholan-24-oic acid
en 3α-Hydroxy-5β-cholan-24-oate
en 3α-Hydroxy-5β-cholan-24-oic acid
en 3α-Hydroxy-5β-cholanic acid
en 3α-Hydroxy-5β-cholanoic acid
en 3α-Hydroxycholanic acid
en 5β-Cholan-24-oic acid, 3α-hydroxy-
en 5β-Cholanic acid, 3α-hydroxy-
en Cholan-24-oic acid, 3-hydroxy-, (3α,5β)-
en MeSH ID: D008095
en NSC 683770
Definitions
Language Value Provenance
en A monohydroxy-5β-cholanic acid with a α-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey SMEROWZSTRWXGI-HVATVPOCSA-N
InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
IUPAC name (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid
Molecular formula C24H40O3
Molecular mass 376.581
Monoisotopic mass 376.29775
SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C, C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C, [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CC[C@@H](O)C2

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 51edbf20-a7a2-4eb2-8b8f-4d564f825881 lithocholic acid

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 lithocholic acid 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=lithocholicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=434-13-9; added Common Chemistry CAS names as altLabel: (3α,5β)-3-Hydroxycholan-24-oic acid, 17β-(1-Methyl-3-carboxypropyl)etiocholan-3α-ol, 3-Hydroxycholan-24-oic acid, 3α-Hydroxy-5β-cholan-24-oate, 3α-Hydroxy-5β-cholan-24-oic acid, 3α-Hydroxy-5β-cholanic acid, 3α-Hydroxy-5β-cholanoic acid, 3α-Hydroxycholanic acid, 5β-Cholan-24-oic acid, 3α-hydroxy-, 5β-Cholanic acid, 3α-hydroxy-, Cholan-24-oic acid, 3-hydroxy-, (3α,5β)-, MeSH ID: D008095, NSC 683770; object_uuid=fo-51bf65cff807af90
cas_match_labels 1 consensus_match group_key=lithocholicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'434-13-9': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-51bf65cff807af90: {'434-13-9': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodySurface water

Consensus Changes

Field Old Value New Value Comment
altLabel [{'@value': '(3alpha,5beta)-3-hydroxycholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(3alpha,5beta)-3-hydroxycholan-24-oic acid', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha-Hydroxy-5beta-cholanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha-Hydroxy-5beta-cholanate', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha-Hydroxy-5beta-cholanic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha-Hydroxy-5beta-cholanic acid', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha-hydroxy-5beta-cholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha-hydroxy-5beta-cholan-24-oic acid', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha-hydroxy-5beta-cholanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha-hydroxy-5beta-cholanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '5beta-cholanic acid-3alpha-ol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:5beta-cholanic acid-3alpha-ol', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '(3alpha,5beta)-3-hydroxycholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(3alpha,5beta)-3-hydroxycholan-24-oic acid', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha-Hydroxy-5beta-cholanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha-Hydroxy-5beta-cholanate', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha-Hydroxy-5beta-cholanic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha-Hydroxy-5beta-cholanic acid', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha-hydroxy-5beta-cholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha-hydroxy-5beta-cholan-24-oic acid', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha-hydroxy-5beta-cholanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha-hydroxy-5beta-cholanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '5beta-cholanic acid-3alpha-ol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:5beta-cholanic acid-3alpha-ol', 'http://purl.obolibrary.org/obo/CHEBI_16325', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(3α,5β)-3-Hydroxycholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '17β-(1-Methyl-3-carboxypropyl)etiocholan-3α-ol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3-Hydroxycholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α-Hydroxy-5β-cholan-24-oate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α-Hydroxy-5β-cholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α-Hydroxy-5β-cholanic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α-Hydroxy-5β-cholanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α-Hydroxycholanic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '5β-Cholan-24-oic acid, 3α-hydroxy-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '5β-Cholanic acid, 3α-hydroxy-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Cholan-24-oic acid, 3-hydroxy-, (3α,5β)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'MeSH ID: D008095', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 683770', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:434-13-9', 'https://commonchemistry.cas.org/detail?cas_rn=434-13-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=lithocholicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=434-13-9; added Common Chemistry CAS names as altLabel: (3α,5β)-3-Hydroxycholan-24-oic acid, 17β-(1-Methyl-3-carboxypropyl)etiocholan-3α-ol, 3-Hydroxycholan-24-oic acid, 3α-Hydroxy-5β-cholan-24-oate, 3α-Hydroxy-5β-cholan-24-oic acid, 3α-Hydroxy-5β-cholanic acid, 3α-Hydroxy-5β-cholanoic acid, 3α-Hydroxycholanic acid, 5β-Cholan-24-oic acid, 3α-hydroxy-, 5β-Cholanic acid, 3α-hydroxy-, Cholan-24-oic acid, 3-hydroxy-, (3α,5β)-, MeSH ID: D008095, NSC 683770; object_uuid=fo-51bf65cff807af90
cas_match_labels None {'434-13-9': 'exactMatch'} group_key=lithocholicacid||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'434-13-9': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-51bf65cff807af90: {'434-13-9': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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    "water_body": "Surface water"
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  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [],
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        "original_context": [
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      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/51edbf20-a7a2-4eb2-8b8f-4d564f825881",
        "skos:prefLabel": "lithocholic acid",
        "context": "Emissions/Emissions to water/Emissions to fresh water",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/51edbf20-a7a2-4eb2-8b8f-4d564f825881"
      },
      "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-51bf65cff807af90"
}