In-Silico Structure Database (LMISSD)

Common Name
PE(11:0/18:2(9Z,11E)(13OH[S]))
Systematic Name
1-undecanoyl-2-(13S-HODE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029ACL
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
661.431872
Formula
C34H64NO9P
Download as...
MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]

String Representations

InChiKey (Click to copy)
VACQRFVZHAWKDE-FANIWPNGSA-N
InChi (Click to copy)
InChI=1S/C34H64NO9P/c1-3-5-7-8-9-14-17-21-25-33(37)41-29-32(30-43-45(39,40)42-28-27-35)44-34(38)26-22-18-15-12-10-11-13-16-20-24-31(36)23-19-6-4-2/h13,16,20,24,31-32,36H,3-12,14-15,17-19,21-23,25-30,35H2,1-2H3,(H,39,40)/b16-13-,24-20+/t31-,32+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C=C\[C@@H](O)CCCCC)=O)COC(CCCCCCCCCC)=O

References

Other Databases