Met009949: Inocalophyllin A

  Metabolite Information

Name
Inocalophyllin A
IUPAC Name
3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid
Molecular Formula
C35H44O6
Molecular Weight
560.7
Exact Mass
560.3137891
SMILES
CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
InChIKey
WMAJMUHAAGXJIK-YMGGUQHFSA-N
InChI
InChI=1S/C35H44O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-14,16,23-24,26-27,39H,5,15,17-19H2,1-4,6-8H3,(H,36,37)/t23-,24-,26?,27?,35?/m1/s1
Other Databases Link
PubChem:10984572

  Structure

  2D Structure
  3D Structure

  Classification 

(data sourced from ClassyFire)

Kingdom: Organic compounds
    Superclass: Phenylpropanoids and polyketides
        Class: Phenylpropanoic acids
            Subclass: NA

  Crops containing this metabolite

eggplant

  Metabolite Spectrum Accession Label

EGG00005p