In-Silico Structure Database (LMISSD)

Common Name
PA(O-18:0/16:1(9Z))
Systematic Name
1-octadecyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10020074
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
660.509393
Formula
C37H73O7P
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]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
FMBRDWRGRLAMFR-ZYODFBQNSA-N
InChi (Click to copy)
InChI=1S/C37H73O7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-42-34-36(35-43-45(39,40)41)44-37(38)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,36H,3-13,15,17-35H2,1-2H3,(H2,39,40,41)/b16-14-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 724.74
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.02
Molar Refractivity 190.17