In-Silico Structure Database (LMISSD)

Common Name
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-pentadecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010821
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
793.489387
Formula
C43H72NO10P
Predict MS/MS spectrum (Neg. Mode)
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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]
Diacylglycerophosphoserines [GP0301]

String Representations

InChiKey (Click to copy)
DDWVHTTZVSJCOI-WFRUHPDCSA-N
InChi (Click to copy)
InChI=1S/C43H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,39-40H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-38,44H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,18-17-,21-20-,25-23-,30-28-/t39-,40+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 847.43
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.15
Molar Refractivity 223.68