EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:229819 - lmst01010250

ChEBI IDCHEBI:229819
ChEBI Namelmst01010250
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@]12C)OO5
InChIInChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27-16-19(28)11-12-25(27,5)26(22,30-31-27)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1
InChIKeySUKPXTNRRMFHTM-BCBAPGJRSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
lmst01010250 (CHEBI:229819) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(1R,2S,5R,8R,9R,12R,13R,16S)-9,13-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol
Manual XrefsDatabases
113385014ChemSpider
LMST01010250LIPID MAPS