Spectrum KO001309 for Malate

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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/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
BJEPYKJPYRNKOW-REOHCLBHSA-N
C4H6O5
134.021523292
O=C(O)CC(O)C(=O)O

Mass Spectral Metadata

NameValue
KO001309
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 M002
134.02152
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
negative
1.619713096376829
0.8323678753426287
133
[M-H]-
107.12249624076404 ppm
-0.014247292000021616 Da