In-Silico Structure Database (LMISSD)

Common Name
PA(18:3(6Z,9Z,12Z)/19:0)
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-nonadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010381
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
712.504308
Formula
C40H73O8P
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)
IMXAZWROVTYEBX-NVPSEEHGSA-N
InChi (Click to copy)
InChI=1S/C40H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,38H,3-11,13,15-17,19,21-23,25,27-37H2,1-2H3,(H2,43,44,45)/b14-12-,20-18-,26-24-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 777.51
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.99
Molar Refractivity 203.48