Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:09:47 UTC
Update Date2022-08-31 06:44:50 UTC
Metabolite IDMMDBc0019037
Metabolite Identification
Common NameGramilaurone
Description4,12,13-trihydroxy-9-(hydroxymethyl)-6,10-dimethyl-3,14-dioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,⁹]tetradecan-5-one belongs to the class of organic compounds known as 1,4-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively. 4,12,13-trihydroxy-9-(hydroxymethyl)-6,10-dimethyl-3,14-dioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,⁹]tetradecan-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC15H22O7
Average Mass314.334
Monoisotopic Mass314.136553048
IUPAC Name4,12,13-trihydroxy-9-(hydroxymethyl)-6,10-dimethyl-3,14-dioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,⁹]tetradecan-5-one
Traditional Name4,12,13-trihydroxy-9-(hydroxymethyl)-6,10-dimethyl-3,14-dioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,⁹]tetradecan-5-one
CAS Registry NumberNot Available
SMILES
CC1CC2OC34COC(O)(C1=O)C2(CO)C3(C)CC(O)C4O
InChI Identifier
InChI=1S/C15H22O7/c1-7-3-9-13(5-16)12(2)4-8(17)11(19)14(12,22-9)6-21-15(13,20)10(7)18/h7-9,11,16-17,19-20H,3-6H2,1-2H3
InChI KeyTYSOJSRFFIKNBS-UHFFFAOYSA-N