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CHEBI:210036 - Andrastone C

ChEBI IDCHEBI:210036
ChEBI NameAndrastone C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H36O8
Net Charge0
Average Mass500.588
Monoisotopic Mass500.24102
SMILESCOC(=O)[C@@]12C3=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]4(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](O)[C@H](O3)[C@@]12C
InChIInChI=1S/C28H36O8/c1-13-11-16-26(7)22(36-21-14(2)20(32)25(13,6)28(21,26)23(33)34-8)18(31)19-24(4,5)17(35-15(3)30)9-10-27(16,19)12-29/h11-12,16-19,22,31H,9-10H2,1-8H3/t16-,17+,18-,19-,22+,25+,26-,27-,28+/m1/s1
InChIKeyNNGUCZKIHFDFHF-SCFANIAOSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (32423167)
ChEBI Ontology
Outgoing Relation(s)
Andrastone C (CHEBI:210036) is a steroid ester (CHEBI:47880)
IUPAC Name 
methyl (1R,2R,3R,5S,8R,9R,12R,16R,17S)-5-acetyloxy-8-ormyl-2-hydroxy-4,4,11,12,14,17-hexamethyl-13-oxo-18-oxapentacyclo[13.2.1.03,8.09,17.012,16]octadeca-10,14-diene-16-carboxylate
Manual XrefsDatabases
83986143ChemSpider