Spectrum UT000322 for LTD4

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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; Eicosanoid
InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
YEESKJGWJFYOOK-IJHYULJSSA-N
C25H40N2O6S
496.260708
O=C(O)CN=C(O)C(N)CSC(C=CC=CC=CCC=CCCCCC)C(O)CCCC(=O)O

Mass Spectral Metadata

NameValue
UT000322
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
496.26071
4000Q TRAP, Applied Biosystems
LC-ESI-QIT
MS2
40 V
ESI
rel.val. < 0.5
Analyst 1.4.2
negative
2.1701553828865827
0.8733347721821781
[M-H]-
495.25343200000003
0.0 ppm
0.0 Da