Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:08:33 UTC
Update Date2022-08-31 06:30:42 UTC
Metabolite IDMMDBc0009722
Metabolite Identification
Common Name2-epi-botcinin A
DescriptionBotocinin F 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 Botocinin F.
Structure
SynonymsNot Available
Molecular FormulaC22H34O8
Average Mass426.506
Monoisotopic Mass426.225368055
IUPAC Name(2S,3R,4R,4aS,7S,8S,8aS)-8-(acetyloxy)-2,4,7,8a-tetramethyl-6-oxo-octahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxyoct-2-enoate
Traditional Name(2S,3R,4R,4aS,7S,8S,8aS)-8-(acetyloxy)-2,4,7,8a-tetramethyl-6-oxo-hexahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxyoct-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\[H])[C@@]([H])(O)CCCC)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/C22H34O8/c1-7-8-9-16(24)10-11-17(25)28-18-12(2)19-22(6,30-14(18)4)20(27-15(5)23)13(3)21(26)29-19/h10-14,16,18-20,24H,7-9H2,1-6H3/b11-10+/t12-,13+,14+,16+,18-,19+,20+,22+/m1/s1
InChI KeyWLRQVOMHDQWLIH-HODZHOMQSA-N