CHEBI:198061 - 4-methyl-24-methylene-5alpha-cholest-8(9)-en-12beta-acetoxy-3beta-ol-29-oic acid

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ChEBI Name 4-methyl-24-methylene-5alpha-cholest-8(9)-en-12beta-acetoxy-3beta-ol-29-oic acid
ChEBI ID CHEBI:198061
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C32H50O5
Net Charge 0
Average Mass 514.747
Monoisotopic Mass 514.36582
InChI InChI=1S/C32H50O5/c1-18(2)19(3)9-10-20(4)23-12-13-24-22-11-14-26-30(6,16-15-27(34)32(26,8)29(35)36)25(22)17-28(31(23,24)7)37-21(5)33/h18,20,23-24,26-28,34H,3,9-17H2,1-2,4-8H3,(H,35,36)/t20?,23-,24+,26-,27+,28-,30-,31-,32+/m1/s1
InChIKey QFMUTNVATFFBJY-HPCGQXGASA-N
SMILES O=C(O)[C@@]1([C@@H](O)CC[C@]2([C@H]1CCC3=C2C[C@@H](OC(=O)C)[C@]4([C@H]3CC[C@@H]4C(CCC(=C)C(C)C)C)C)C)C
Metabolite of Species Details
Gloeophyllum odoratum (NCBI:txid139427) See: DOI
ChEBI Ontology
Outgoing 4-methyl-24-methylene-5alpha-cholest-8(9)-en-12beta-acetoxy-3beta-ol-29-oic acid (CHEBI:198061) is a ergostanoid (CHEBI:50403)
IUPAC Name
(3S,4S,5R,10S,12R,13R,14S,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
Manual Xref Database
78436136 ChemSpider
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