In-Silico Structure Database (LMISSD)

Common Name
PS(O-18:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-octadecyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03020040
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
825.588372
Formula
C46H84NO9P
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]
1-alkyl,2-acylglycerophosphoserines [GP0302]

String Representations

InChiKey (Click to copy)
XDGUHRYGXQJSSM-IBZPFYEISA-N
InChi (Click to copy)
InChI=1S/C46H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,43-44H,3-10,12,14-16,18,20-21,24-25,27,29-42,47H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,19-17-,23-22-,28-26-/t43-,44+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCC)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 898.46
Topological Polar Surface Area 154.61
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 14.53
Molar Refractivity 238.07