In-Silico Structure Database (LMISSD)

Common Name
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/21:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-heneicosanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010841
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
877.583287
Formula
C49H84NO10P
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)
BBTUBQHEQYTODF-IEXOCICWSA-N
InChi (Click to copy)
InChI=1S/C49H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(51)57-42-45(43-58-61(55,56)59-44-46(50)49(53)54)60-48(52)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,45-46H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-44,50H2,1-2H3,(H,53,54)(H,55,56)/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-/t45-,46+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=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 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 951.23
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 14.49
Molar Refractivity 251.38