In-Silico Structure Database (LMISSD)

Common Name
PA(O-20:0/18:1(9Z))
Systematic Name
1-eicosyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10020053
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
716.571993
Formula
C41H81O7P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
DVQPTVZFINNRFA-ISMMORFJSA-N
InChi (Click to copy)
InChI=1S/C41H81O7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-46-38-40(39-47-49(43,44)45)48-41(42)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h18,22,40H,3-17,19-21,23-39H2,1-2H3,(H2,43,44,45)/b22-18-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 793.94
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 14.59
Molar Refractivity 208.63