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CHEBI:215336 - Neocyclocitrinol C

ChEBI IDCHEBI:215336
ChEBI NameNeocyclocitrinol C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H36O4
Net Charge0
Average Mass400.559
Monoisotopic Mass400.26136
SMILESC/C(=C\[C@@H](O)[C@H](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/C25H36O4/c1-14(10-23(28)15(2)26)21-6-7-22-20-13-24(29)17-11-16(4-5-18(27)12-17)19(20)8-9-25(21,22)3/h4,10,13,15,17-19,21-23,26-28H,5-9,11-12H2,1-3H3/b14-10+/t15-,17-,18-,19+,21+,22-,23+,25+/m0/s1
InChIKeyHDGOYEAHQQCXLC-BFHGYSRFSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (18656987)
ChEBI Ontology
Outgoing Relation(s)
Neocyclocitrinol C (CHEBI:215336) is a polyol (CHEBI:26191)
IUPAC Name 
(2R,5R,6R,9R,13S,15S)-6-[(E,4R,5S)-4,5-dihydroxyhex-2-en-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
Manual XrefsDatabases
24721103ChemSpider