In-Silico Structure Database (LMISSD)

Common Name
PS(20:4(5Z,8Z,11Z,14Z)/13:0)
Systematic Name
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-tridecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010621
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
741.458087
Formula
C39H68NO10P
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)
KIZRNTPNVJRDSQ-UPUOYBFOSA-N
InChi (Click to copy)
InChI=1S/C39H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23-24,35-36H,3-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,17-16-,20-19-,24-23-/t35-,36+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 783.51
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.04
Molar Refractivity 205.40