Spectrum PM000987 for Orotic acid

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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
Orotic acid
156.02
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
PXQPEWDEAKTCGB-UHFFFAOYSA-N
C5H4N2O4
156.017106608
O=C(O)C=1N=C(O)N=C(O)C1

Mass Spectral Metadata

NameValue
PM000987
Piraud M, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
MeOH/H2O
QqQ
API 2000
-12
ESI
negative
authentic sample
[M-H]-
MS2
0.35693330326270234
0.5149459065452171
155
[M-H]-
63.42327741945596 ppm
-0.009830608000015673 Da