Spectrum PM007427 for Apigenin 7-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
446.08
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
JBFOLLJCGUCDQP-ZFORQUDYSA-N
C21H18O11
446.084911396
O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O

Mass Spectral Metadata

NameValue
PM007427
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
0.0
NaN
445
[M-H]-
174.46156404495534 ppm
-0.07763539600000513 Da