Consensus flow list

3-hydroxy-7-oxocholan-24-oic Acid

fo-360630725f8ed4a0

Identity

Type
Neutral molecule
CAS
4651-67-6
EC
225-083-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 3-hydroxy-7-oxocholan-24-oic Acid

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

24

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DXOCDBGWDZAYRQ-AURDAFMXSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
IUPAC name chemrof:IUPAC_name (3alpha,5beta)-3-hydroxy-7-oxocholan-24-oic acid
Molecular formula chemrof:molecular_formula C24H38O4
Molecular mass chemrof:molecular_mass 390.564
Monoisotopic mass chemrof:monoisotopic_mass 390.27701
SMILES string chemrof:smiles_string CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C

Known URLs

31

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=4651-67-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82679 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.022.803 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID501032263 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1254169 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y1357H1A28 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000467 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J297.868G enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMST04010150 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMST04010150 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=36391 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/444262 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/13525374 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21453287 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23933573 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/2401860 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/2811609 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/2912152 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3480039 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3943698 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3943699 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/4016150 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/4063074 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/4090568 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/520764 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6631218 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7084613 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7380227 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7435569 enrich_references.chebi_xrefs
reaxys reaxys:3222783 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27156201 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
46b05b35-7fb0-4ecd-b7c1-eb3c62602464 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
03b5ec67-7fb6-46b6-a2c1-52f48ac904a2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1af32fe9-8eec-4b2a-8d51-b7d7ada5efbb Environmental → Air → Indoor EF 3.1 kg 2
e1a57ce3-c4e3-4788-a501-aa404de8cc4a Environmental → Air → Long-term EF 3.1 kg 0
f0e5f08b-bad7-4b61-9a6e-b1f8cb41296f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
069eb1da-b060-4927-8720-0bb156f79139 Environmental → Air → Unknown EF 3.1 kg 2
6a490afc-0bac-4b93-980a-98fe63bdeb9a Environmental → Ground → Agricultural EF 3.1 kg 2
babf4dad-49af-4443-86d1-74827fbe5700 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b6ea3752-2eac-4212-900d-c4adfcffc445 Environmental → Ground → Unknown EF 3.1 kg 2
2ab1c103-9588-4182-8f6e-203963aa50ed Environmental → Water → Long-term EF 3.1 kg 0
ced51dd0-06fa-4171-a3de-deb5f4c78596 Environmental → Water → Ocean EF 3.1 kg 2
0ef000ef-4569-4f4d-a6fe-c0975249e0e8 Environmental → Water → Surface water EF 3.1 kg 2
c8f0d521-1e48-4b91-a73a-346ef8b1ce14 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-360630725f8ed4a0",
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  "altLabel": [
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    {
      "@value": "3α-Hydroxy-7-oxo-5β-cholan-24-oic acid",
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      "@value": "3α-Hydroxy-7-oxo-5β-cholanic acid",
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    },
    {
      "@value": "3α-Hydroxy-7-oxo-5β-cholanoic acid",
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      }
    },
    {
      "@value": "3α-Hydroxy-7-oxo-5β-cholic acid",
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    },
    {
      "@value": "5β-Cholan-24-oic acid, 3α-hydroxy-7-oxo-",
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      }
    },
    {
      "@value": "5β-Cholanic acid, 3α-hydroxy-7-oxo-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5β-Cholanic acid-3α-ol-7-one",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-keto-Lithocholic acid",
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      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-Ketochenodeoxycholic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-Ketolithocholic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    },
    {
      "@value": "7-oxo-3alpha-hydroxycholan-24-oic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "7-Oxo-3α-hydroxycholan-24-oic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=4651-67-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "7-oxolithocholic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "7K-LCA",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cholan-24-oic acid, 3-hydroxy-7-oxo-, (3α,5β)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "keto-Lithocholic acid",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nutriacholic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C24H38O4"
      ],
      "attested_by": {
        "C24H38O4": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C"
      ],
      "provenance": [
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        },
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        },
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          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1"
      ],
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          ]
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_82679"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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