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CHEBI:172320 - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate)

ChEBI IDCHEBI:172320
ChEBI Name(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H40O6
Net Charge0
Average Mass448.600
Monoisotopic Mass448.28249
SMILESC=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C(C(C)O)C(=O)C(OC(=O)C(C)CC)C12
InChIInChI=1S/C26H40O6/c1-9-14(5)11-20(28)31-19-12-18(13(3)4)23-21(16(19)7)25(24(29)22(23)17(8)27)32-26(30)15(6)10-2/h11,13,15,17-19,21-23,25,27H,7,9-10,12H2,1-6,8H3/b14-11+
InChIKeyYTOWGNDHXAGFBR-SDNWHVSQSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) (CHEBI:172320) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[1-(1-hydroxyethyl)-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
Manual XrefsDatabases
35015067ChemSpider
HMDB0040993HMDB