Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 07:44:27 UTC
Update Date2022-08-31 06:42:10 UTC
Metabolite IDMMDBc0017325
Metabolite Identification
Common NameBotcinin B
DescriptionBOTCININ B belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on BOTCININ B.
Structure
SynonymsNot Available
Molecular FormulaC24H38O8
Average Mass454.56
Monoisotopic Mass454.256668184
IUPAC Name(2S,3R,4R,4aS,7R,8S,8aS)-8-(acetyloxy)-2,4,7,8a-tetramethyl-6-oxo-octahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxydec-2-enoate
Traditional Name(2S,3R,4R,4aS,7R,8S,8aS)-8-(acetyloxy)-2,4,7,8a-tetramethyl-6-oxo-hexahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxydec-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])[C@@]([H])(O)CCCCCC)C(=O)O[C@@]1([H])[C@]([H])(C)O[C@]2(C)[C@@]([H])(OC(C)=O)[C@@]([H])(C)C(=O)O[C@@]2([H])[C@]1([H])C
InChI Identifier
InChI=1S/C24H38O8/c1-7-8-9-10-11-18(26)12-13-19(27)30-20-14(2)21-24(6,32-16(20)4)22(29-17(5)25)15(3)23(28)31-21/h12-16,18,20-22,26H,7-11H2,1-6H3/b13-12+/t14-,15-,16+,18+,20-,21+,22+,24+/m1/s1
InChI KeyZLZXAWHFKFHHNF-XLWGWGPTSA-N