Spectrum KO000863 for Gluconate

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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/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
RGHNJXZEOKUKBD-SQOUGZDYSA-N
C6H12O7
196.058302724
O=C(O)C(O)C(O)C(O)C(O)CO

Mass Spectral Metadata

NameValue
KO000863
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 G031
196.0583
API3000, Applied Biosystems
LC-ESI-QQ
MS2
10 V
negative
0.23686318405243412
0.08975295132636084
195
[M-H]-
261.6755076922882 ppm
-0.05102672399999619 Da