Spectrum KO001124 for 3-Hydroxy-3-methylglutarate

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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/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
NPOAOTPXWNWTSH-UHFFFAOYSA-N
C6H10O5
162.05282341999998
O=C(O)CC(O)(C)CC(=O)O

Mass Spectral Metadata

NameValue
KO001124
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 H084
162.05282
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
0.8722102238485138
0.5419346823571407
161
[M-H]-
282.90322981361015 ppm
-0.045547419999991234 Da