Spectrum VF-NPL-LTQ000351 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
35
120_99_iTree_NEG_08012014_21.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.6289556337133275
0.7074464429869127
710.9516957600912
M+Cl