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CHEBI:230559 - lmst01010385

Default Structure
ChEBI IDCHEBI:230559
ChEBI Namelmst01010385
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H46O3
Net Charge0
Average Mass442.684
Monoisotopic Mass442.34470
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22+,23-,24+,25+,27+,28+,29-/m1/s1
InChIKeyPMBSWZWCNKVWLV-OLVLZXMISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
lmst01010385 (CHEBI:230559) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Manual XrefsDatabases
92031ChemSpider
LMST01010385LIPID MAPS