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CHEBI:216950 - Simpterpenoid A

Default Structure
ChEBI IDCHEBI:216950
ChEBI NameSimpterpenoid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H36O7
Net Charge0
Average Mass472.578
Monoisotopic Mass472.24610
SMILESCOC(=O)[C@@]1(C(=O)C(C)=O)C(C)=C(C)C=C2[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H36O7/c1-15-13-20-25(7,27(16(15)2,23(32)33-8)22(31)17(3)29)11-9-19-24(5,6)21(34-18(4)30)10-12-26(19,20)14-28/h13-14,19,21H,9-12H2,1-8H3/t19-,21+,25+,26+,27+/m1/s1
InChIKeyNTILUGQMUZBHBH-GZDNXMLJSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (29450994)
ChEBI Ontology
Outgoing Relation(s)
Simpterpenoid A (CHEBI:216950) is a 16-oxo steroid (CHEBI:47786)
IUPAC Name 
methyl (1S,4bS,7S,8aR,10aS)-7-acetyloxy-4b-ormyl-2,3,8,8,10a-pentamethyl-1-(2-oxopropanoyl)-5,6,7,8a,9,10-hexahydrophenanthrene-1-carboxylate
Manual XrefsDatabases
78441755ChemSpider