In-Silico Structure Database (LMISSD)

Common Name
PS(P-18:0/16:1(9Z))
Systematic Name
1-(1Z-octadecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03030035
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
745.525772
Formula


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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]

String Representations

InChiKey (Click to copy)
IVVIRITURRTORR-YSPYGXPCSA-N
InChi (Click to copy)
InChI=1S/C40H76NO9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-47-34-37(35-48-51(45,46)49-36-38(41)40(43)44)50-39(42)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,33,37-38H,3-13,15,17-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/b16-14-,33-31-/t37-,38+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 799.94
Topological Polar Surface Area 154.61
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 12.70
Molar Refractivity 209.82