In-Silico Structure Database (LMISSD)

Common Name
PS(18:4(6Z,9Z,12Z,15Z)/14:1(9Z))
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010428
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
725.426787
Formula
C38H64NO10P
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)
YUVCLPLTQJUHDO-OKVRORAUSA-N
InChi (Click to copy)
InChI=1S/C38H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,34-35H,3-4,6,8-9,14-15,18-19,22-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,12-10-,13-11-,17-16-,21-20-/t34-,35+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 763.57
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.43
Molar Refractivity 200.69