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CHEBI:212698 - Penicacid B

ChEBI IDCHEBI:212698
ChEBI NamePenicacid B
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FormulaC23H30O12
Net Charge0
Average Mass498.481
Monoisotopic Mass498.17373
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)[C@H](CC(=O)O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2
InChIInChI=1S/C23H30O12/c1-9(4-5-11-17(27)16-12(8-33-22(16)31)10(2)21(11)32-3)13(6-15(25)26)34-23-20(30)19(29)18(28)14(7-24)35-23/h4,13-14,18-20,23-24,27-30H,5-8H2,1-3H3,(H,25,26)/t13-,14+,18+,19-,20+,23-/m0/s1
InChIKeyWYXRFIJAMXLLNA-PAXYZUOBSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (22464133)
ChEBI Ontology
Outgoing Relation(s)
Penicacid B (CHEBI:212698) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
(3S)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzouran-5-yl)-4-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-enoic acid
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