In-Silico Structure Database (LMISSD)

Common Name
PS(20:1(11Z)/19:0)
Systematic Name
1-(11Z-eicosenoyl)-2-nonadecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010545
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
831.598937
Formula
C45H86NO10P
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)
AWUCZOSWQQDCDM-KVDKQALNSA-N
InChi (Click to copy)
InChI=1S/C45H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17,19,41-42H,3-16,18,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/b19-17-/t41-,42+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 895.23
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 14.05
Molar Refractivity 233.39