In-Silico Structure Database (LMISSD)

Common Name
PA(14:0/16:0)
Systematic Name
1-tetradecanoyl-2-hexadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010979
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
620.441708
Formula
C33H65O8P
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)
AELHWNFBBREZDX-WJOKGBTCSA-N
InChi (Click to copy)
InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/t31-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 664.33
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.93
Molar Refractivity 171.44