EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:199756 - Isocyclocitrinol B

ChEBI IDCHEBI:199756
ChEBI NameIsocyclocitrinol B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H36O4
Net Charge0
Average Mass400.559
Monoisotopic Mass400.26136
SMILESC/C=C/[C@@H](O)[C@](C)(O)C1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C
InChIInChI=1S/C25H36O4/c1-4-5-23(28)25(3,29)22-9-8-20-19-14-21(27)16-12-15(6-7-17(26)13-16)18(19)10-11-24(20,22)2/h4-6,14,16-18,20,22-23,26,28-29H,7-13H2,1-3H3/b5-4+/t16-,17-,18+,20-,22?,23+,24-,25+/m0/s1
InChIKeyUVBQBSNVVCZFQB-SRXDVEBDSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (18656987)
ChEBI Ontology
Outgoing Relation(s)
Isocyclocitrinol B (CHEBI:199756) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(2R,5S,9R,13S,15S)-6-[(E,2R,3R)-2,3-dihydroxyhex-4-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
Manual XrefsDatabases
78436538ChemSpider