In-Silico Structure Database (LMISSD)

Common Name
PS(22:4(7Z,10Z,13Z,16Z)/16:1(9Z))
Systematic Name
1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010794
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
809.520687
Formula
C44H76NO10P
Predict MS/MS spectrum (Neg. Mode)
Download as...
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)
QSBIVQFRJXNBTQ-NYWFMTFSSA-N
InChi (Click to copy)
InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,40-41H,3-10,12,15,19,22-23,26-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,16-14-,18-17-,21-20-,25-24-/t40-,41+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 867.37
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.77
Molar Refractivity 228.39