Spectrum KO001132 for 2-Hydroxy-4-methylpentanoate

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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/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1
LVRFTAZAXQPQHI-RXMQYKEDSA-N
C6H12O3
132.078644244
O=C(O)C(O)CC(C)C

Mass Spectral Metadata

NameValue
KO001132
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 H091
132.07864
API3000, Applied Biosystems
LC-ESI-QQ
MS2
30 V
negative
1.0407753317781023
0.3943739001417731
131
[M-H]-
544.795755725288 ppm
-0.07136824400001274 Da