In-Silico Structure Database (LMISSD)
Common Name
PA(18:4(6Z,9Z,12Z,15Z)/12:0)
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-dodecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010423
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
612.379108
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
MEEDMYOUYKJYQE-KBVAGPSZSA-N
InChi (Click to copy)
InChI=1S/C33H57O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,31H,3-4,6,8-10,12,14,17,19,21-30H2,1-2H3,(H2,36,37,38)/b7-5-,13-11-,16-15-,20-18-/t31-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
0
Aromatic Rings
0
Rotatable Bonds
30
Van der Waals Molecular Volume
653.77
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
10.03
Molar Refractivity
171.07