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CHEBI:230556 - theonellasterol b

Default Structure
ChEBI IDCHEBI:230556
ChEBI Nametheonellasterol b
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O
Net Charge0
Average Mass422.697
Monoisotopic Mass422.35487
SMILESC=C1[C@@H](O)CC[C@]2(C)C3=CC[C@@]4(C)C(=CC[C@@H]4[C@H](C)CC[C@H](CC)C(C)C)C3=CC[C@@H]12
InChIInChI=1S/C30H46O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,14-15,19-20,22,24-25,28,31H,5,8-10,12-13,16-18H2,1-4,6-7H3/t20-,22+,24-,25+,28+,29-,30+/m1/s1
InChIKeyGCDLGQKWZFXBSJ-RWSIXSPXSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
theonellasterol b (CHEBI:230556) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-3-ol
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