Spectrum KO001790 for 3,4,5-Trihydroxy-1-cyclohexenecarboxylic 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
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
JXOHGGNKMLTUBP-HSUXUTPPSA-N
C7H10O5
174.05282341999998
O=C(O)C1=CC(O)C(O)C(O)C1

Mass Spectral Metadata

NameValue
KO001790
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 S012
174.05282
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
negative
2.150210288634934
0.5790140193894732
173
[M-H]-
263.27988439301294 ppm
-0.045547419999991234 Da