Spectrum KO003679 for Phosphoenolpyruvate

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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/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
DTBNBXWJWCWCIK-UHFFFAOYSA-N
C3H5O6P
167.98237451
O=C(O)C(OP(=O)(O)O)=C

Mass Spectral Metadata

NameValue
KO003679
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 P007
167.98237
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
1.3510008977031147
0.9745411476764108
169
[M+H]+
57.13307692307752 ppm
0.0096554900000001 Da