In-Silico Structure Database (LMISSD)

Common Name
PS(16:0/9:0(9OH,9Ke))
Systematic Name
1-hexadecanoyl-2-azeloyl-sn-glycero-3-phosphoserine
LM ID
LMGP20040014
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
667.369667
Formula
C31H58NO12P
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]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]

String Representations

InChiKey (Click to copy)
RWDMOHBZJXRXIE-SXOMAYOGSA-N
InChi (Click to copy)
InChI=1S/C31H58NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-29(35)41-23-26(24-42-45(39,40)43-25-27(32)31(37)38)44-30(36)22-19-16-13-14-17-20-28(33)34/h26-27H,2-25,32H2,1H3,(H,33,34)(H,37,38)(H,39,40)/t26-,27+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCC(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 670.61
Topological Polar Surface Area 208.98
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 13
logP 7.88
Molar Refractivity 170.80