EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:187050 - Stoloniferone J

ChEBI IDCHEBI:187050
ChEBI NameStoloniferone J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H46O4
Net Charge0
Average Mass458.683
Monoisotopic Mass458.33961
SMILES[H][C@@]12CC[C@]([H])([C@H](C)[C@@]3([H])C[C@]3([H])[C@H](C)C(C)C)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C
InChIInChI=1S/C29H46O4/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25(32)29(33)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30,32-33H,9-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29+/m1/s1
InChIKeyJYZSWLOOMLRWOG-QJOASFLFSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Stoloniferone J (CHEBI:187050) has parent hydride gorgostane (CHEBI:24424)
Stoloniferone J (CHEBI:187050) is a steroid (CHEBI:35341)
IUPAC Name 
(5R,6R,8S,9S,10R,11R,13R,14S,17R)-5,6,11-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-1-one
Manual XrefsDatabases
LMST01060014LIPID MAPS
20565218ChemSpider