Met010178: Melledonal B
Metabolite Information
Name
Melledonal B
IUPAC Name
[(2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate
Molecular Formula
C23H27ClO8
Molecular Weight
466.9
Exact Mass
466.1394455
SMILES
CC1=C(C(=CC(=C1Cl)O)O)C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)C=O)O)C
InChIKey
HAJBXIZSTZMKOC-VBBGSEJHSA-N
InChI
InChI=1S/C23H27ClO8/c1-10-15(12(26)5-13(27)16(10)24)19(29)32-14-7-21(4)17-18(28)20(2,3)9-22(17,30)6-11(8-25)23(14,21)31/h5-6,8,14,17-18,26-28,30-31H,7,9H2,1-4H3/t14-,17-,18-,21-,22+,23+/m1/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:
Sesquiterpenoids
Crops containing this metabolite
perilla
Metabolite Spectrum Accession Label