Met003941: Stemphyloxin I
Metabolite Information
Name
Stemphyloxin I
IUPAC Name
(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-3-[(2R)-1-hydroxybutan-2-yl]-4-[(Z)-3-hydroxyprop-2-enoyl]-2,4,5,7-tetramethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
Molecular Formula
C21H34O6
Molecular Weight
382.5
Exact Mass
382.2355388
SMILES
CCC(CO)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)C=CO
InChIKey
YRECHDUAXCBBOZ-HOCCXODSSA-N
InChI
InChI=1S/C21H34O6/c1-6-13(11-23)17-20(4,15(24)7-8-22)16-12(2)9-19(3,26)10-14(16)18(25)21(17,5)27/h7-8,12-14,16-17,22-23,26-27H,6,9-11H2,1-5H3/b8-7-/t12-,13+,14+,16+,17-,19-,20-,21+/m1/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Organic oxygen compounds
Class:
Organooxygen compounds
Subclass:
Carbonyl compounds
Crops containing this metabolite
avocado
Metabolite Spectrum Accession Label