Spectrum PM019101 for Liquiritin apioside

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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
550.17
InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1
FTVKHUHJWDMWIR-DWMQJYMWSA-N
C26H30O13
550.16864102
O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4OC5OCC(O)(CO)C5O)C=C3)C1

Mass Spectral Metadata

NameValue
ESI
PM019101
F. Matsuda and M. Suzuki.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/CH3COOH
QIT
LTQ-XL
35%
negative
Glycyrrhiza glabra
[M-H]-
MS2
0.9670106354564537
0.6975507241299556
549
[M-H]-
293.92535519116274 ppm
-0.16136501999994834 Da