Spectrum CB000408 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
Tannins
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
CB000408
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
Origin: Plant, Ellagic acids, Benzopyranoids, Pyrans
302.1991
ABSciex API3200 LC/MS system
LC-ESI-QQQ
MS1
positive
4.407532435513008
0.8706073479627519
[M+H]+
303.014237152
0.0 ppm
0.0 Da