In-Silico Structure Database (LMISSD)
Common Name
PC(10:0/18:2(9Z,12Z))
Systematic Name
1-decanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01010393
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
673.468257
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]
String Representations
InChiKey (Click to copy)
PBJQRVBOQXJAHG-VJOZURCUSA-N
InChi (Click to copy)
InChI=1S/C36H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h14-15,17-18,34H,6-13,16,19-33H2,1-5H3/b15-14-,18-17-/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
0
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
721.95
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
10.03
Molar Refractivity
187.69