In-Silico Structure Database (LMISSD)

Common Name
PA(14:1(9Z)/18:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-octadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010117
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
646.457358
Formula
C35H67O8P
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]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
OSEOGVIBNQVKPZ-ALMVXPMNSA-N
InChi (Click to copy)
InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12,33H,3-9,11,13-32H2,1-2H3,(H2,38,39,40)/b12-10-/t33-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 696.29
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.49
Molar Refractivity 180.58