CHEBI:230587 - lmst01010314

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name lmst01010314
ChEBI ID CHEBI:230587
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H40O4
Net Charge 0
Average Mass 428.613
Monoisotopic Mass 428.29266
InChI InChI=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
InChIKey RPOZHMVPPTWLDB-JXGGVMLASA-N
SMILES OC([C@@H]1[C@@]2(C([C@H]3[C@@H]([C@@]4(C(CC3)=CC(=O)CC4)C)CC2)=C(O)C1=O)C)(CCCC(C)C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
29214050 ChemSpider
LMST01010314 LIPID MAPS
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