In-Silico Structure Database (LMISSD)

Common Name
PS(35:0/26:2(5Z,9Z))
Systematic Name
1-pentatriacontanoyl-2-(5Z,9Z-hexacosadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03019FB1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1137.927587
Formula
C67H128NO10P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]

String Representations

InChiKey (Click to copy)
XGMRGZJIPUSIBZ-WCIIBHQLSA-N
InChi (Click to copy)
InChI=1S/C67H128NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-52-54-56-58-65(69)75-60-63(61-76-79(73,74)77-62-64(68)67(71)72)78-66(70)59-57-55-53-51-49-47-45-43-41-39-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,45,51,53,63-64H,3-42,44,46-50,52,54-62,68H2,1-2H3,(H,71,72)(H,73,74)/b45-43-,53-51-/t63-,64+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases