Spectrum VF-NPL-QEHF025849 for Orotic Acid

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2170_p3_B03_8.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.0974853552640385
0.3993480887845005
174.0509338378906
[M+NH4]+
27.30677741627133 ppm
-0.004752770109405446 Da