In-Silico Structure Database (LMISSD)

Common Name
PA(15:0/18:2(9Z,12Z))
Systematic Name
1-pentadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010915
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
658.457358
Formula
C36H67O8P
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)
NJIRKJKFJLKBRS-SSTSLOEUSA-N
InChi (Click to copy)
InChI=1S/C36H67O8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,34H,3-10,12,14-16,19-33H2,1-2H3,(H2,39,40,41)/b13-11-,18-17-/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 710.95
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.65
Molar Refractivity 185.11