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12-Ketochenodeoxycholic acid

UUID 3232e737-d3fa-48b5-817f-e3b04b96bdf8
Flow Object IDfo-07445e4e7a446ead
Source EF 3.1
Context Environmental → Air → Unknown
CAS Numbers 2458-08-4
EC Numbers 219-542-6
prefLabel
Language Value Provenance
en 12-Ketochenodeoxycholic acid
altLabel
Language Value Provenance
en (3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid
en 3,7-dihydroxy-12-oxocholanoic acid
en 3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate
en 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid
en (3α,5β,7α)-3,7-Dihydroxy-12-oxocholan-24-oic acid
en 12-<em>keto</em>-Chenodeoxycholic acid
en 12-Keto-3α,7α-dihydroxy-5β-cholanic acid
en 12-Ketocholic acid
en 12-Oxo-3α,7α-dihydroxy-5β-cholan-24-oic acid
en 12-Oxochenodeoxycholic acid
en 12-Oxocholic acid
en 3α,7α-Dihydroxy-12-<em>keto</em>-5β-cholanic acid
en 3α,7α-Dihydroxy-12-ketocholanic acid
en 3α,7α-Dihydroxy-12-ketocholic acid
en 3α,7α-Dihydroxy-12-oxo-5β-cholan-24-oic acid
en 3α,7α-Dihydroxy-12-oxo-5β-cholanic acid
en 3α,7α-Dihydroxy-12-oxo-5β-cholanoic acid
en 3α,7α-Dihydroxy-12-oxocholic acid
en 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-
en 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-
en 5β-Cholanic acid-3α,7α-diol-12-one
en Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, (3α,5β,7α)-
en 3,7-dihydroxy-12-oxocholan-24-oic Acid
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey MIHNUBCEFJLAGN-DMMBONCOSA-N
InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
IUPAC name (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid, (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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, (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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
Molecular formula C24H38O5
Molecular mass 406.563
Monoisotopic mass 406.27192
SMILES CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)O)C, C[C@H](CCC(=O)O)[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)O)C)O)C, [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[C@H](O)C2

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 3232e737-d3fa-48b5-817f-e3b04b96bdf8 3,7-dihydroxy-12-oxocholan-24-oic acid

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 3,7-dihydroxy-12-oxocholan-24-oic acid Emissions/Emissions to air/Emissions to air, unspecified 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=3,7-dihydroxy-12-oxocholan-24-oicacid||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); cas=2458-08-4; added Common Chemistry CAS names as altLabel: (3α,5β,7α)-3,7-Dihydroxy-12-oxocholan-24-oic acid, 12-<em>keto</em>-Chenodeoxycholic acid, 12-Keto-3α,7α-dihydroxy-5β-cholanic acid, 12-Ketochenodeoxycholic acid, 12-Ketocholic acid, 12-Oxo-3α,7α-dihydroxy-5β-cholan-24-oic acid, 12-Oxochenodeoxycholic acid, 12-Oxocholic acid, 3α,7α-Dihydroxy-12-<em>keto</em>-5β-cholanic acid, 3α,7α-Dihydroxy-12-ketocholanic acid, 3α,7α-Dihydroxy-12-ketocholic acid, 3α,7α-Dihydroxy-12-oxo-5β-cholan-24-oic acid, 3α,7α-Dihydroxy-12-oxo-5β-cholanic acid, 3α,7α-Dihydroxy-12-oxo-5β-cholanoic acid, 3α,7α-Dihydroxy-12-oxocholic acid, 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, 5β-Cholanic acid-3α,7α-diol-12-one, Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, (3α,5β,7α)-; object_uuid=fo-07445e4e7a446ead
cas_match_labels 1 consensus_match group_key=3,7-dihydroxy-12-oxocholan-24-oicacid||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); group_sources=['chebi', 'ec_inventory']; cas_sources={'2458-08-4': ['chebi', 'ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-07445e4e7a446ead: {'2458-08-4': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel [{'@value': '(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid', 'http://purl.obolibrary.org/obo/CHEBI_16312', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3,7-dihydroxy-12-oxocholanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3,7-dihydroxy-12-oxocholanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_16312', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate', 'http://purl.obolibrary.org/obo/CHEBI_16312', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid', 'http://purl.obolibrary.org/obo/CHEBI_16312', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid', 'http://purl.obolibrary.org/obo/CHEBI_16312', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3,7-dihydroxy-12-oxocholanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3,7-dihydroxy-12-oxocholanoic acid', 'http://purl.obolibrary.org/obo/CHEBI_16312', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate', 'http://purl.obolibrary.org/obo/CHEBI_16312', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic acid', 'http://purl.obolibrary.org/obo/CHEBI_16312', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(3α,5β,7α)-3,7-Dihydroxy-12-oxocholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '12-<em>keto</em>-Chenodeoxycholic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '12-Keto-3α,7α-dihydroxy-5β-cholanic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '12-Ketochenodeoxycholic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '12-Ketocholic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '12-Oxo-3α,7α-dihydroxy-5β-cholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '12-Oxochenodeoxycholic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '12-Oxocholic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α,7α-Dihydroxy-12-<em>keto</em>-5β-cholanic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α,7α-Dihydroxy-12-ketocholanic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α,7α-Dihydroxy-12-ketocholic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α,7α-Dihydroxy-12-oxo-5β-cholan-24-oic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α,7α-Dihydroxy-12-oxo-5β-cholanic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α,7α-Dihydroxy-12-oxo-5β-cholanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3α,7α-Dihydroxy-12-oxocholic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '5β-Cholanic acid-3α,7α-diol-12-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, (3α,5β,7α)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2458-08-4', 'https://commonchemistry.cas.org/detail?cas_rn=2458-08-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=3,7-dihydroxy-12-oxocholan-24-oicacid||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); cas=2458-08-4; added Common Chemistry CAS names as altLabel: (3α,5β,7α)-3,7-Dihydroxy-12-oxocholan-24-oic acid, 12-<em>keto</em>-Chenodeoxycholic acid, 12-Keto-3α,7α-dihydroxy-5β-cholanic acid, 12-Ketochenodeoxycholic acid, 12-Ketocholic acid, 12-Oxo-3α,7α-dihydroxy-5β-cholan-24-oic acid, 12-Oxochenodeoxycholic acid, 12-Oxocholic acid, 3α,7α-Dihydroxy-12-<em>keto</em>-5β-cholanic acid, 3α,7α-Dihydroxy-12-ketocholanic acid, 3α,7α-Dihydroxy-12-ketocholic acid, 3α,7α-Dihydroxy-12-oxo-5β-cholan-24-oic acid, 3α,7α-Dihydroxy-12-oxo-5β-cholanic acid, 3α,7α-Dihydroxy-12-oxo-5β-cholanoic acid, 3α,7α-Dihydroxy-12-oxocholic acid, 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, 5β-Cholanic acid-3α,7α-diol-12-one, Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, (3α,5β,7α)-; object_uuid=fo-07445e4e7a446ead
cas_match_labels None {'2458-08-4': 'exactMatch'} group_key=3,7-dihydroxy-12-oxocholan-24-oicacid||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); group_sources=['chebi', 'ec_inventory']; cas_sources={'2458-08-4': ['chebi', 'ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-07445e4e7a446ead: {'2458-08-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "3232e737-d3fa-48b5-817f-e3b04b96bdf8",
  "name": null,
  "cas_numbers": [
    "2458-08-4"
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  "ec_numbers": [
    "219-542-6"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "Unknown"
  },
  "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": 58.088
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    {
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      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 58.088
    }
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  "source": "EF 3.1",
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  "input_datasets": [
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        "original_context": [
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  "prefLabel": [
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  "properties": {
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