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CHEBI:212847 - 22-acetylisocyclocitrinol A

ChEBI IDCHEBI:212847
ChEBI Name22-acetylisocyclocitrinol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H38O5
Net Charge0
Average Mass442.596
Monoisotopic Mass442.27192
SMILESC/C=C/[C@H](OC(C)=O)C(C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C
InChIInChI=1S/C27H38O5/c1-5-6-25(32-16(2)28)27(4,31)24-10-9-22-21-15-23(30)18-13-17(7-8-19(29)14-18)20(21)11-12-26(22,24)3/h5-7,15,18-20,22,24-25,29,31H,8-14H2,1-4H3/b6-5+/t18-,19-,20+,22-,24-,25-,26-,27?/m0/s1
InChIKeyIZVFLWXSSIJELF-RLEDVZOJSA-N
Species of MetaboliteComponentSourceComments
Penicillium citrinum (ncbitaxon:5077) - PubMed (14602008)
ChEBI Ontology
Outgoing Relation(s)
22-acetylisocyclocitrinol A (CHEBI:212847) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
[(E,3S)-2-hydroxy-2-[(2R,5S,6S,9R,13S,15S)-15-hydroxy-5-methyl-12-oxo-6-tetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dienyl]hex-4-en-3-yl] acetate
Manual XrefsDatabases
78438019ChemSpider