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CHEBI:201114 - Pestalotiopin B

ChEBI IDCHEBI:201114
ChEBI NamePestalotiopin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H49NO6
Net Charge0
Average Mass543.745
Monoisotopic Mass543.35599
SMILESCCCCCCC(/C=C(\C)[C@H](O)[C@H](C)C(=O)OC1=C2C=C3C(=C(C)C(=O)N3CCO)C[C@@]2(C)[C@H](C)CC1)CO
InChIInChI=1S/C32H49NO6/c1-7-8-9-10-11-24(19-35)16-20(2)29(36)23(5)31(38)39-28-13-12-21(3)32(6)18-25-22(4)30(37)33(14-15-34)27(25)17-26(28)32/h16-17,21,23-24,29,34-36H,7-15,18-19H2,1-6H3/b20-16+/t21-,23+,24?,29+,32+/m1/s1
InChIKeyCCZAVWILUKHBRC-GRJCJMFWSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.1002/hlca.201100010)
ChEBI Ontology
Outgoing Relation(s)
Pestalotiopin B (CHEBI:201114) is a indoles (CHEBI:24828)
IUPAC Name 
[(4aS,5R)-1-(2-hydroxyethyl)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[]indol-8-yl] (E,2S,3R)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
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