CHEBI:185904 - Hippuristanolide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Hippuristanolide
ChEBI ID CHEBI:185904
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H44O6
Net Charge 0
Average Mass 500.676
Monoisotopic Mass 500.31379
InChI InChI=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
InChIKey VTXVCHLLYAKBLO-SIUFOHQSSA-N
SMILES O1[C@@]2([C@@]3([C@@]45[C@]([C@]6([C@]([C@@](O[C@]14[H])(C5)[H])([C@@]7([C@@](CC6)(C[C@H](OC(=O)C)CC7)[H])C)[H])[H])(C[C@@]3(OC82OC(C(C8)C)(C)C)[H])[H])[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 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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113385353 ChemSpider
LMST01090006 LIPID MAPS
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