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CHEBI:213701 - Pestalotiopen B

ChEBI IDCHEBI:213701
ChEBI NamePestalotiopen B
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FormulaC34H45ClO13
Net Charge0
Average Mass697.174
Monoisotopic Mass696.25487
SMILESCOC(=O)C[C@@H]1C[C@H](C)O[C@H](c2c(O)c(CO[C@]3(C)C[C@@H]4O[C@@]45C(C)(C)[C@@H](Cl)CC[C@]5(C)[C@H]3C(=O)O)c(OC)c3c2[C@@H](OC)OC3=O)O1
InChIInChI=1S/C34H45ClO13/c1-15-11-16(12-20(36)41-6)46-30(45-15)22-21-23(28(40)47-29(21)43-8)25(42-7)17(24(22)37)14-44-33(5)13-19-34(48-19)31(2,3)18(35)9-10-32(34,4)26(33)27(38)39/h15-16,18-19,26,29-30,37H,9-14H2,1-8H3,(H,38,39)/t15-,16-,18-,19-,26+,29-,30-,32+,33+,34+/m0/s1
InChIKeyGRTLMVCOFHTXMV-SDYRXQIXSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsisspecies (ncbitaxon:36460) - PubMed (24123472)
ChEBI Ontology
Outgoing Relation(s)
Pestalotiopen B (CHEBI:213701) is a benzofurans (CHEBI:35259)
IUPAC Name 
(1aS,3R,4R,4aR,7S,8aS)-7-chloro-3-[[(1S)-6-hydroxy-1,4-dimethoxy-7-[(2S,4S,6S)-4-(2-methoxy-2-oxoethyl)-6-methyl-1,3-dioxan-2-yl]-3-oxo-1H-2-benzouran-5-yl]methoxy]-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid
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