Spectrum PM007421 for Quercetin 3-O-glucuronide

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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
478.07
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
DUBCCGAQYVUYEU-ZUGPOPFOSA-N
C21H18O13
478.074740636
O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O

Mass Spectral Metadata

NameValue
PM007421
Parejo I, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QqQ
API 3000
35V
ESI
negative
Foeniculum vulgare
[M-H]-
MS2
1.0986122886681096
0.9999999999999998
477
[M-H]-
141.4352955975075 ppm
-0.06746463600001107 Da