In-Silico Structure Database (LMISSD)

Common Name
PE(16:1(7Z)/12:1(10E)(9OH,12OH,12Ke))
Systematic Name
1-(7Z-hexadecenoyl)-2-(9-hydroxy-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20029ARF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
677.390402
Formula
C33H60NO11P
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)
AOQITAPRFRKJGS-PXPACJABSA-N
InChi (Click to copy)
InChI=1S/C33H60NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-32(38)42-27-30(28-44-46(40,41)43-26-25-34)45-33(39)22-19-16-13-14-17-20-29(35)23-24-31(36)37/h9-10,23-24,29-30,35H,2-8,11-22,25-28,34H2,1H3,(H,36,37)(H,40,41)/b10-9-,24-23+/t29?,30-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCC(O)/C=C/C(=O)O)=O)COC(CCCCC/C=C\CCCCCCCC)=O

References

Other Databases