In-Silico Structure Database (LMISSD)
Common Name
PG(17:2(9Z,12Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010299
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
782.509788
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
WOROICHJCAGTOC-FFBGDOLBSA-N
InChi (Click to copy)
InChI=1S/C43H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,40-41,44-45H,3-9,14-15,20,22,24-39H2,1-2H3,(H,48,49)/b12-10-,13-11-,18-16-,19-17-,23-21-/t40-,41+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
841.71
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.60
Molar Refractivity
221.75