Met006685: 3'-O-beta-Glucopyranosyl plumbagic acid
Metabolite Information
Name
3'-O-beta-Glucopyranosyl plumbagic acid
IUPAC Name
(3S)-4-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-4-oxobutanoic acid
Molecular Formula
C17H22O10
Molecular Weight
386.3
Exact Mass
386.1212969
SMILES
CC(CC(=O)O)C(=O)C1=C(C(=CC=C1)OC2C(C(C(C(O2)CO)O)O)O)O
InChIKey
UCLRISWUPMTSAO-RBSWKTNZSA-N
InChI
InChI=1S/C17H22O10/c1-7(5-11(19)20)12(21)8-3-2-4-9(13(8)22)26-17-16(25)15(24)14(23)10(6-18)27-17/h2-4,7,10,14-18,22-25H,5-6H2,1H3,(H,19,20)/t7-,10+,14+,15-,16+,17+/m0/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:
Carbohydrates and carbohydrate conjugates
Crops containing this metabolite
morus
Metabolite Spectrum Accession Label
MALB00925n
ADZ00636p
ASP00067n
ASP00233n
BAN00293n
BAN00313n
CAB00038n
CAB00155n
CAB00161n
CAB00310n
CAB00319p
CAB00368n
CAB00416p
CAR00350n
CAU00111n
CAU00168n
CAU00192n
CAU00548n
CHE00089n
CHE00179n
CHE00237n
CHE00248n
CHE00625n
CHE00631n
CHE00687n
CUC00048n
CUC00122n
FIG00380n
FIG00525n
LEM00769n
LOQ00022n
LOQ00192n
LOQ00225n
LOQ00304n
OKR00214n
OKR00250n
OKR00580n
OKR00672n
OKR00738n
ONI00008n
ONI00015n
ONI00294n
ONI00496n
PAP00061n
PAR00516n
PEA00016n
PEAR00192n
PER01731n
PIN00440n
PIN00594n
TAR00038p
TAR00293p
TUR00313n
WAT00156n
ADZ00636p
ASP00067n
ASP00233n
BAN00293n
BAN00313n
CAB00038n
CAB00155n
CAB00161n
CAB00310n
CAB00319p
CAB00368n
CAB00416p
CAR00350n
CAU00111n
CAU00168n
CAU00192n
CAU00548n
CHE00089n
CHE00179n
CHE00237n
CHE00248n
CHE00625n
CHE00631n
CHE00687n
CUC00048n
CUC00122n
FIG00380n
FIG00525n
LEM00769n
LOQ00022n
LOQ00192n
LOQ00225n
LOQ00304n
OKR00214n
OKR00250n
OKR00580n
OKR00672n
OKR00738n
ONI00008n
ONI00015n
ONI00294n
ONI00496n
PAP00061n
PAR00516n
PEA00016n
PEAR00192n
PER01731n
PIN00440n
PIN00594n
TAR00038p
TAR00293p
TUR00313n
WAT00156n