In-Silico Structure Database (LMISSD)
Common Name
PS(16:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-hexadecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010904
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
755.473737
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
GBTDOFPMHJZFDM-MYKBXWOPSA-N
InChi (Click to copy)
InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,36-37H,3-4,6,8-10,12,14-16,19-21,23,25-35,41H2,1-2H3,(H,44,45)(H,46,47)/b7-5-,13-11-,18-17-,24-22-/t36-,37+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
800.81
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
11.43
Molar Refractivity
210.02