In-Silico Structure Database (LMISSD)

Common Name
PS(22:2(13Z,16Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010770
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
837.551987
Formula
C46H80NO10P
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)
YACBIPRSEFBVJQ-OZDJAAODSA-N
InChi (Click to copy)
InChI=1S/C46H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,23,28,30,42-43H,3-10,15-16,20-22,24-27,29,31-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,14-12-,19-17-,23-18-,30-28-/t42-,43+/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\CCCCC)=O)COC(CCCCCCCCCCC/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 43
Van der Waals Molecular Volume 901.97
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 13.55
Molar Refractivity 237.63