Spectrum KO000889 for Gallate

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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
170.02152329199998
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
LNTHITQWFMADLM-UHFFFAOYSA-N
C7H6O5
O=C(O)C1=CC(O)=C(O)C(O)=C1

Mass Spectral Metadata

NameValue
KO000889
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID G049
170.02152
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
negative
0.9068813259672739
0.2933901231223716
169
[M-H]-
84.30350295853961 ppm
-0.014247291999993195 Da