Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:25:06 UTC
Update Date2022-08-31 06:45:12 UTC
Metabolite IDMMDBc0019322
Metabolite Identification
Common NameDihydrobotrydial
DescriptionDihydrobotrydial belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on Dihydrobotrydial.
Structure
SynonymsNot Available
Molecular FormulaC17H28O5
Average Mass312.406
Monoisotopic Mass312.193674002
IUPAC Name(1R,4R,7S,8S,9R,11S,12S)-7,12-dihydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-11-yl acetate
Traditional Name(1R,4R,7S,8S,9R,11S,12S)-7,12-dihydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-11-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@]([H])(C[C@@]([H])(C)[C@]3([H])[C@@]([H])(O)OC[C@@](C)(CC1(C)C)[C@]23O)OC(C)=O
InChI Identifier
InChI=1S/C17H28O5/c1-9-6-11(22-10(2)18)13-15(3,4)7-16(5)8-21-14(19)12(9)17(13,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12-,13+,14+,16-,17-/m1/s1
InChI KeyQUGYVDURDBEQRB-CJNHKLDISA-N