In-Silico Structure Database (LMISSD)

Common Name
PS(20:5(5Z,8Z,11Z,14Z,17Z)/12:0)
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-dodecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010648
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
725.426787
Formula
C38H64NO10P
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)
FBWAVIDBZKJEKS-FHPNQFJXSA-N
InChi (Click to copy)
InChI=1S/C38H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22-23,34-35H,3-4,6,8-10,12,14,17,20-21,24-33,39H2,1-2H3,(H,42,43)(H,44,45)/b7-5-,13-11-,16-15-,19-18-,23-22-/t34-,35+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCC/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 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 763.57
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.43
Molar Refractivity 200.69