Spectrum KO000384 for Citrate

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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/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
KRKNYBCHXYNGOX-UHFFFAOYSA-N
C6H8O7
192.027002596
O=C(O)CC(O)(C(=O)O)CC(=O)O

Mass Spectral Metadata

NameValue
KO000384
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 C005
192.027
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
negative
1.9230458619124378
0.7738905854175658
191
[M-H]-
103.28060732983326 ppm
-0.019726595999998153 Da