In-Silico Structure Database (LMISSD)

Common Name
PA(16:1(9Z)/15:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-pentadecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010203
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
632.441708
Formula
C34H65O8P
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)
PZJMXCKMQSVXAG-RGOCUGCRSA-N
InChi (Click to copy)
InChI=1S/C34H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3,(H2,37,38,39)/b15-13-/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 678.99
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.10
Molar Refractivity 175.97