Spectrum UT000057 for 13-HOTrE

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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
Natural Product; Lipid; Fatty acid
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/b9-7-,11-3-,15-12+/t17-/m0/s1
KLLGGGQNRTVBSU-FQSPHKRJSA-N
C18H30O3
294.21949481999997
O=C(O)CCCCCCCC=CC=CC(O)CC=CCC

Mass Spectral Metadata

NameValue
UT000057
2016.01.19 (Created 2007.10.19, modified 2011.08.03)
Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
CC BY-NC-SA
294.21949
4000Q TRAP, Applied Biosystems
LC-ESI-QIT
MS2
20 V
ESI
rel.val. < 0.5
Analyst 1.4.2
negative
1.2280911531201868
0.340104976859159
[M-H]-
293.21221882
0.0 ppm
0.0 Da