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CHEBI:230587 - lmst01010314

Default Structure
ChEBI IDCHEBI:230587
ChEBI Namelmst01010314
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O4
Net Charge0
Average Mass428.613
Monoisotopic Mass428.29266
SMILESCC(C)CCCC(C)(O)[C@H]1C(=O)C(O)=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H40O4/c1-16(2)7-6-12-27(5,31)24-23(30)22(29)21-19-9-8-17-15-18(28)10-13-25(17,3)20(19)11-14-26(21,24)4/h15-16,19-20,24,29,31H,6-14H2,1-5H3/t19-,20+,24+,25+,26+,27?/m1/s1
InChIKeyRPOZHMVPPTWLDB-JXGGVMLASA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
lmst01010314 (CHEBI:230587) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(8R,9S,10R,13R,17S)-15-hydroxy-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,6,7,8,9,11,12,17-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
Manual XrefsDatabases
29214050ChemSpider
LMST01010314LIPID MAPS