Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:36:26 UTC
Update Date2022-08-31 06:22:54 UTC
Metabolite IDMMDBc0004738
Metabolite Identification
Common Name10-dehydroxy dihydrobotrydialone
Description10-Dehydroxydihydrobotrydialone belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review very few articles have been published on 10-Dehydroxydihydrobotrydialone.
Structure
SynonymsNot Available
Molecular FormulaC17H26O5
Average Mass310.39
Monoisotopic Mass310.178023937
IUPAC Name(1R,4S,8R,9R,11S,12R)-12-hydroxy-2,2,4,9-tetramethyl-5-oxo-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-11-yl acetate
Traditional Name(1R,4S,8R,9R,11S,12R)-12-hydroxy-2,2,4,9-tetramethyl-5-oxo-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])COC(=O)[C@@](C)(CC1(C)C)[C@]23O)OC(C)=O
InChI Identifier
InChI=1S/C17H26O5/c1-9-6-12(22-10(2)18)13-15(3,4)8-16(5)14(19)21-7-11(9)17(13,16)20/h9,11-13,20H,6-8H2,1-5H3/t9-,11+,12+,13+,16-,17-/m1/s1
InChI KeyMBHVNAKPTPFWNG-MYFMSEKESA-N