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CHEBI:202215 - Penicitol B

Default Structure
ChEBI IDCHEBI:202215
ChEBI NamePenicitol B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H26O7
Net Charge0
Average Mass414.454
Monoisotopic Mass414.16785
SMILESCc1c(O)c(O)c(Oc2cc(O)c(C)c3c2C(=O)O[C@H](C)[C@H]3C)c2c1[C@H](C)[C@@H](C)O2
InChIInChI=1S/C23H26O7/c1-8-13(6)29-23(27)18-15(7-14(24)10(3)16(8)18)30-22-20(26)19(25)11(4)17-9(2)12(5)28-21(17)22/h7-9,12-13,24-26H,1-6H3/t8-,9-,12-,13-/m1/s1
InChIKeyAYBJCDJOJFEQJW-NRMKKVEVSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (25611519)
ChEBI Ontology
Outgoing Relation(s)
Penicitol B (CHEBI:202215) is a aromatic ether (CHEBI:35618)
IUPAC Name 
(3R,4S)-8-[[(2R,3S)-5,6-dihydroxy-2,3,4-trimethyl-2,3-dihydro-1-benzouran-7-yl]oxy]-6-hydroxy-3,4,5-trimethyl-3,4-dihydroisochromen-1-one
Manual XrefsDatabases
35516680ChemSpider