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CHEBI:185904 - Hippuristanolide

ChEBI IDCHEBI:185904
ChEBI NameHippuristanolide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O6
Net Charge0
Average Mass500.676
Monoisotopic Mass500.31379
SMILES[H][C@@]12CC[C@@]3([H])[C@]4([H])C[C@]5([H])OC6(CC(C)C(C)(C)O6)[C@]6(C)O[C@@]7([H])O[C@@]([H])(C[C@@]74[C@@]65[H])[C@]3([H])[C@@]1(C)CC[C@@H](OC(C)=O)C2
InChIInChI=1S/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3/t15?,17-,18+,19-,20-,21-,22-,23+,24+,25+,27-,28+,29+,30?/m0/s1
InChIKeyVTXVCHLLYAKBLO-SIUFOHQSSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Hippuristanolide (CHEBI:185904) is a oxaspiro compound (CHEBI:37948)
Hippuristanolide (CHEBI:185904) is a steroid (CHEBI:35341)
IUPAC Name 
[(1R,2S,3S,6S,8R,11S,12S,13S,15R,17R,20S,21R)-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-yl] acetate
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