Spectrum VF-NPL-QEHF000719 for monoolein

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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/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
C21H40O4
356.29265976
O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC
RZRNAYUHWVFMIP-KTKRTIGZSA-N

Mass Spectral Metadata

NameValue
35HCD
120_99_POS_QEHF_168.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.146389707220576
0.7606605131373251
379.2818908691406
[M+Na]+
1.420818848360354 ppm
-5.388908593886299E-4 Da