In-Silico Structure Database (LMISSD)

Common Name
PS(17:2(9Z,12Z)/12:0)
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-dodecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010278
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
689.426787
Formula
C35H64NO10P
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)
YZWDXSZQZCNQND-JKHFDAINSA-N
InChi (Click to copy)
InChI=1S/C35H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-33(37)43-28-31(29-44-47(41,42)45-30-32(36)35(39)40)46-34(38)27-25-23-21-18-12-10-8-6-4-2/h9,11,14-15,31-32H,3-8,10,12-13,16-30,36H2,1-2H3,(H,39,40)(H,41,42)/b11-9-,15-14-/t31-,32+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 719.59
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 9.93
Molar Refractivity 187.12