In-Silico Structure Database (LMISSD)

Common Name
PA(18:4(6Z,9Z,12Z,15Z)/17:2(9Z,12Z))
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010433
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
678.426058
Formula
C38H63O8P
Predict MS/MS spectrum (Neg. Mode)
Download as...
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)
HCYXLIOCWZJJRY-YZXLQPJHSA-N
InChi (Click to copy)
InChI=1S/C38H63O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,22,24,36H,3-4,6,8-9,14-15,20-21,23,25-35H2,1-2H3,(H2,41,42,43)/b7-5-,12-10-,13-11-,18-16-,19-17-,24-22-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 734.99
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 11.54
Molar Refractivity 193.96