Spectrum PM008605 for Ellagic acid

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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
302.01
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
AFSDNFLWKVMVRB-UHFFFAOYSA-N
C14H6O8
302.006267152
O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23

Mass Spectral Metadata

NameValue
PM008605
McDougall G, Martinussen I, & Stewart D
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QIT
LCQ Deca
45%
ESI
negative
Fragaria ananassa cv. Elsanta
[M-H]-
MS2
0.0
NaN
257.1