EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:187101 - 12beta-hydroxy-24-norcholesta-1,4,22E-trien-3-one

ChEBI IDCHEBI:187101
ChEBI Name12beta-hydroxy-24-norcholesta-1,4,22E-trien-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H38O2
Net Charge0
Average Mass382.588
Monoisotopic Mass382.28718
SMILES[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@@H](O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)/C=C/C(C)C
InChIInChI=1S/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)23(20)15-24(28)26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3/b7-6+/t17-,20+,21-,22+,23+,24-,25+,26-/m1/s1
InChIKeyXMEFQALTQIECQX-YIEBSULKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Biological Role:
hormone  Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds.
ChEBI Ontology
Outgoing Relation(s)
12beta-hydroxy-24-norcholesta-1,4,22E-trien-3-one (CHEBI:187101) is a corticosteroid hormone (CHEBI:36699)
IUPAC Name 
(8R,9S,10R,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
29214054ChemSpider
LMST01010311LIPID MAPS