CHEBI:212847 - 22-acetylisocyclocitrinol A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 22-acetylisocyclocitrinol A
ChEBI ID CHEBI:212847
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H38O5
Net Charge 0
Average Mass 442.596
Monoisotopic Mass 442.27192
InChI InChI=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
InChIKey IZVFLWXSSIJELF-RLEDVZOJSA-N
SMILES O=C1C=C2[C@H](CC[C@]3([C@H]2CC[C@@H]3C(O)([C@@H](OC(=O)C)/C=C/C)C)C)C=4C[C@H]1C[C@@H](O)CC4
Metabolite of Species Details
Penicillium citrinum (NCBI:txid5077) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78438019 ChemSpider
View more database links