Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:10:29 UTC
Update Date2022-12-15 22:51:43 UTC
Metabolite IDMMDBc0005636
Metabolite Identification
Common NameMelledonol
Description(2R,2aS,4aS,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review very few articles have been published on (2R,2aS,4aS,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate.
Structure
Synonyms
ValueSource
(2R,2AS,4as,7R,7as,7BR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoic acidGenerator
Molecular FormulaC23H30O8
Average Mass434.485
Monoisotopic Mass434.194067926
IUPAC Name(2R,2aS,4aS,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate
Traditional Name(2R,2aS,4aS,7R,7aS,7bR)-2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate
CAS Registry NumberNot Available
SMILES
[H][C@]1(C[C@]2(C)[C@@]3([H])[C@@]([H])(O)C(C)(C)C[C@]3(O)C=C(CO)[C@]12O)OC(=O)C1=C(O)C=C(O)C=C1C
InChI Identifier
InChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3/t15-,17-,18-,21-,22-,23+/m1/s1
InChI KeyVWIPRLLXWTUBOM-GLHKQHFESA-N