Consensus flow list

Lithocholic Acid

fo-51bf65cff807af90

Identity

Type
Neutral molecule
CAS
434-13-9
EC
207-099-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Lithocholic Acid

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

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SMEROWZSTRWXGI-HVATVPOCSA-N
InChI2D string chemrof:inchi2d_string 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
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
IUPAC name chemrof:IUPAC_name (3alpha,5beta)-3-hydroxycholan-24-oic acid
Molecular formula chemrof:molecular_formula C24H40O3
Molecular mass chemrof:molecular_mass 376.581
Monoisotopic mass chemrof:monoisotopic_mass 376.297745, 376.29775
SMILES string chemrof:smiles_string CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

Known URLs

29

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=434-13-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16325 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.455 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6020779 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=683770 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1478 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5QU0I8393U enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000761 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.532F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C03990 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C03990 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5371 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMST04010003 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMST04010003 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=36245 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-7235 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:4OA enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/R7T63LWW3BWW enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9903 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=045141 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/20622262 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23639599 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24270587 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24332653 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24399466 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7068113 enrich_references.chebi_xrefs
reaxys reaxys:3217757 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q3323035 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Lithocholic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
4342d499-0bca-4679-a541-fc445cda2905 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
1a4b4633-e9a6-4e0d-a319-10baec4824d5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
7890d9a3-a21e-4254-9284-562a60319381 Environmental → Air → Indoor EF 3.1 kg 0
a4a04d3e-6f88-4e5c-b488-e6917b25466d Environmental → Air → Long-term EF 3.1 kg 0
0a6ce3ff-ad1a-4bcd-82ab-005a64305ca7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
bb12d493-abaf-4ef4-911a-728adecdd110 Environmental → Air → Unknown EF 3.1 kg 0
87cd4683-fa78-45be-a256-7f91b2c6c99d Environmental → Ground → Agricultural EF 3.1 kg 0
32a6fc5d-ada5-4e47-bf6d-45e4aeb5656f Environmental → Ground → Non-agricultural EF 3.1 kg 0
f45990a6-5f13-418e-a7cf-d3468155e85c Environmental → Ground → Unknown EF 3.1 kg 0
7e7f675a-7928-4254-af6a-f8e3a4f1ef5d Environmental → Water → Long-term EF 3.1 kg 0
205bb742-0736-48da-af11-6520bddbaddf Environmental → Water → Ocean EF 3.1 kg 0
51edbf20-a7a2-4eb2-8b8f-4d564f825881 Environmental → Water → Surface water EF 3.1 kg 0
f9250c69-6a37-4930-92ec-5d1dcae45306 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-51bf65cff807af90",
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    },
    {
      "@value": "MeSH ID: D008095",
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