EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:226206 - Penicixanthone H

ChEBI IDCHEBI:226206
ChEBI NamePenicixanthone H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H36O18
Net Charge0
Average Mass792.699
Monoisotopic Mass792.19016
SMILESCOC(=O)CCC(=O)O[C@H]1[C@]2(C)O[C@@H]2C(=O)C2=C(O)c3c(ccc(-c4ccc5c(c4O)C(O)=C4C(=O)[C@H]6O[C@@]6(C)[C@H](OC(=O)CCC(=O)O)[C@]4(C)O5)c3O)O[C@]21C
InChIInChI=1S/C39H36O18/c1-36-24(30(49)32-38(3,56-32)34(36)52-20(43)11-10-18(40)41)28(47)22-16(54-36)8-6-14(26(22)45)15-7-9-17-23(27(15)46)29(48)25-31(50)33-39(4,57-33)35(37(25,2)55-17)53-21(44)13-12-19(42)51-5/h6-9,32-35,45-48H,10-13H2,1-5H3,(H,40,41)/t32-,33-,34-,35-,36-,37-,38-,39-/m1/s1
InChIKeyBEPIGESTNKXQNY-KCVARHBBSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (32293887)
ChEBI Ontology
Outgoing Relation(s)
Penicixanthone H (CHEBI:226206) is a diterpenoid (CHEBI:23849)
IUPAC Name 
4-[[(1R,12S,14S,15R)-6-[(1R,12S,14S,15R)-7,9-dihydroxy-15-(4-methoxy-4-oxobutanoyl)oxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-6-yl]-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-15-yl]oxy]-4-oxobutanoic acid