In-Silico Structure Database (LMISSD)

Common Name
PA(14:0/17:0)
Systematic Name
1-tetradecanoyl-2-heptadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010094
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
634.457358
Formula
C34H67O8P
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)
MGPPRWDDMSGNKY-JGCGQSQUSA-N
InChi (Click to copy)
InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 681.63
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.32
Molar Refractivity 176.06