EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:168310 - Norcholic acid

ChEBI IDCHEBI:168310
ChEBI NameNorcholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H38O5
Net Charge0
Average Mass394.552
Monoisotopic Mass394.27192
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17+,18-,19+,21+,22+,23-/m1/s1
InChIKeySHUYNJFEXPRUGR-RTCCEZQESA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Norcholic acid (CHEBI:168310) is a bile acid (CHEBI:3098)
IUPAC Name 
(3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
Manual XrefsDatabases
139637ChemSpider
LMST04060019LIPID MAPS
Registry NumbersSources
CAS:60696-62-0ChemIDplus