Spectrum PM012910 for Verbascoside

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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
624.21
C29H36O15
624.205420452
O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)CO)C=CC4=CC=C(O)C(O)=C4
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+
FBSKJMQYURKNSU-QPJJXVBHSA-N

Mass Spectral Metadata

NameValue
PM012910
Guo H, Liu AH, Ye M, Yang M, & Guo DA
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COOH
QIT
LCQ
45%
ESI
negative
Forsythia suspensa
[M-H]-
MS2
0.9327368473784599
0.672827412083655
623
[M-H]-
318.04887961468916 ppm
-0.19814445199995134 Da