Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:40:45 UTC
Update Date2022-08-31 06:23:05 UTC
Metabolite IDMMDBc0004837
Metabolite Identification
Common NamePestalotiopin B
DescriptionPestalotiopin B belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on Pestalotiopin B.
Structure
SynonymsNot Available
Molecular FormulaC32H49NO6
Average Mass543.745
Monoisotopic Mass543.355988302
IUPAC Name(4aS,5R)-1-(2-hydroxyethyl)-3,4a,5-trimethyl-2-oxo-1H,2H,4H,4aH,5H,6H,7H-cyclohexa[f]indol-8-yl (2S,3R,4E)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
Traditional Name(4aS,5R)-1-(2-hydroxyethyl)-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H-cyclohexa[f]indol-8-yl (2S,3R,4E)-3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\C)[C@]([H])(O)[C@]([H])(C)C(=O)OC1=C2C=C3N(CCO)C(=O)C(C)=C3C[C@@]2(C)[C@]([H])(C)CC1)C([H])(CO)CCCCCC
InChI Identifier
InChI=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
InChI KeyCCZAVWILUKHBRC-GRJCJMFWSA-N