In-Silico Structure Database (LMISSD)
Common Name
PG(20:3(8Z,11Z,14Z)/21:0)
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-heneicosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010614
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
842.603688
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
FNCWSKGCDXNPEV-GULADZKMSA-N
InChi (Click to copy)
InChI=1S/C47H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,44-45,48-49H,3-11,13,15-17,19,21-23,25,27-43H2,1-2H3,(H,52,53)/b14-12-,20-18-,26-24-/t44-,45+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
916.19
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.61
Molar Refractivity
240.40