Spectrum MT000005 for Stearidonic acid (18:4(n-3))

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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; Fatty Acyls; Fatty Acids and Conjugates; Unsaturated fatty acids
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-
JIWBIWFOSCKQMA-LTKCOYKYSA-N
C18H28O2
276.208930136
O=C(O)CCCCC=CCC=CCC=CCC=CCC

Mass Spectral Metadata

NameValue
MT000005
2016.01.19 (Created 2009.08.07, modified 2012.10.30)
Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
CC BY-NC-ND
Copyright (C) 2003-2009 Metabolon, Inc.
276.20893
LTQ XL, Thermo Finnigan
LC-ESI-IT
MS2
40
ESI
MLIMS VERSION 5
negative
1.0523965968731321
0.30646491504062456
275.3
[M-H]-
357.2316164184869 ppm
0.09834586400000944 Da