In-Silico Structure Database (LMISSD)

Common Name
PS(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010365
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
835.536337
Formula
C46H78NO10P
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)
PASJKOOHTVWFHQ-RUHHSOJESA-N
InChi (Click to copy)
InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26,28,42-43H,3-10,15-16,20,24-25,27,29-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-/t42-,43+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/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 42
Van der Waals Molecular Volume 899.33
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 13.32
Molar Refractivity 237.53