Spectrum KO001593 for Pyruvate

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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/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
LCTONWCANYUPML-UHFFFAOYSA-N
C3H4O3
88.01604398799999
O=C(O)C(=O)C

Mass Spectral Metadata

NameValue
KO001593
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 P027
88.01604
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
negative
0.5623351425589103
0.8112781214873281
87
[M-H]-
100.78147126423261 ppm
-0.008767987999988236 Da