In-Silico Structure Database (LMISSD)
Common Name
PG(P-16:0/17:1(9Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030010
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
718.514873
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
String Representations
InChiKey (Click to copy)
HMNTVPZOWRQZKT-QZDQGYNTSA-N
InChi (Click to copy)
InChI=1S/C39H75O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(42)48-38(36-47-49(43,44)46-34-37(41)33-40)35-45-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,30,32,37-38,40-41H,3-14,16,18-29,31,33-36H2,1-2H3,(H,43,44)/b17-15-,32-30-/t37-,38+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
774.28
Topological Polar Surface Area
131.75
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
12.54
Molar Refractivity
203.17