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CHEBI:205870 - Penicitrinine A

ChEBI IDCHEBI:205870
ChEBI NamePenicitrinine A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H39NO6
Net Charge0
Average Mass485.621
Monoisotopic Mass485.27774
SMILESCCCCCCC(C)C(=O)C1=C(O)[C@]2(Oc3cc(O)c(C)c4c3[C@H](O[C@H](C)[C@H]4C)[C@H]2C)N(C)C1=O
InChIInChI=1S/C28H39NO6/c1-8-9-10-11-12-14(2)24(31)23-26(32)28(29(7)27(23)33)17(5)25-22-20(35-28)13-19(30)16(4)21(22)15(3)18(6)34-25/h13-15,17-18,25,30,32H,8-12H2,1-7H3/t14?,15-,17-,18-,25-,28+/m1/s1
InChIKeyYSKWCQSQBCPRCU-RSBNGFNNSA-N
Species of MetaboliteComponentSourceComments
Penicillium citrinum (ncbitaxon:5077) - PubMed (26264002)
ChEBI Ontology
Outgoing Relation(s)
Penicitrinine A (CHEBI:205870) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
(3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-(2-methyloctanoyl)spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one
Manual XrefsDatabases
78441263ChemSpider