Met006747: Grandilobatin A
Metabolite Information
Name
Grandilobatin A
IUPAC Name
(3E,7R,8E,10R,13S)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one
Molecular Formula
C21H36O4
Molecular Weight
352.5
Exact Mass
352.2613596
SMILES
CC1CCC(C=CC(CCC=C(CC(=O)C1)C)(C)O)(C(C)(C)O)OC
InChIKey
PUAPJGQBSUWLAY-MBUZTULVSA-N
InChI
InChI=1S/C21H36O4/c1-16-8-7-10-20(5,24)12-13-21(25-6,19(3,4)23)11-9-17(2)15-18(22)14-16/h8,12-13,17,23-24H,7,9-11,14-15H2,1-6H3/b13-12+,16-8+/t17-,20+,21+/m0/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Lipids and lipid-like molecules
Class:
Prenol lipids
Subclass:
Diterpenoids
Crops containing this metabolite
leonurus
mango
turnip
yam
mango
turnip
yam
Metabolite Spectrum Accession Label