Spectrum PM012521 for Apiopaeonoside

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
460.16
InChI=1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3
IRLNKOAURQPXIQ-UHFFFAOYSA-N
C20H28O12
460.15807633599997
O=C(C1=CC=C(OC)C=C1OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C

Mass Spectral Metadata

NameValue
PM012521
Xu SJ, Yang L, Zeng X, Zhang M, & Wang ZT
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/CH3COOH
Q-TOF
API QSTAR
20->80V
ESI
negative
Paeonia suffruticosa ANDREWS
[M-H]-
MS2
0.6931471805599453
1.0
459
[M-H]-
328.5410370369821 ppm
-0.15080033599997478 Da