Spectrum KO001746 for Quinate

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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/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
AAWZDTNXLSGCEK-WYWMIBKRSA-N
C7H12O6
192.06338810399998
O=C(O)C1(O)CC(O)C(O)C(O)C1

Mass Spectral Metadata

NameValue
[M-H]-
KO001746
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 Q004
192.06339
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
negative
0.7345470307473473
0.19529591836458227
191
293.78064921462425 ppm
-0.056112103999993224 Da