Spectrum KO001237 for 2-Isopropylmalate

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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/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
BITYXLXUCSKTJS-UHFFFAOYSA-N
C7H12O5
176.06847348399998
O=C(O)CC(O)(C(=O)O)C(C)C

Mass Spectral Metadata

NameValue
KO001237
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 I048
176.06847
API3000, Applied Biosystems
LC-ESI-QQ
MS2
175
20 V
negative
1.644188540102308
0.5488436181754396
[M-H]-
349.6999085713729 ppm
-0.061197483999990254 Da