CHEBI:185795 - 11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one.

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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 11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one.
ChEBI ID CHEBI:185795
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C29H48O5
Net Charge 0
Average Mass 476.698
Monoisotopic Mass 476.35017
InChI InChI=1S/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24(28(23,5)14-15-34-20(4)30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h17-19,21,23-26,31-32H,7-16H2,1-6H3/t19-,21+,23-,24+,25-,26+,28-,29+/m1/s1
InChIKey QGNCOSRZVDSGPP-PLBDKLRVSA-N
SMILES O[C@@H]1[C@@]2([C@@](C(=O)C([C@H]3[C@@]([C@](CC3)([C@@H](CCCC(C)C)C)[H])(CCOC(=O)C)C)=C1)(CC[C@H](O)C2)C)[H]
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 11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one. (CHEBI:185795) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R)-6-methylheptan-2-yl]cyclopentyl]ethyl acetate
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27024526 ChemSpider
LMST01010336 LIPID MAPS
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