In-Silico Structure Database (LMISSD)

Common Name
PS(P-20:0/15:0)
Systematic Name
1-(1Z-eicosenyl)-2-pentadecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03030060
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
761.557072
Formula
C41H80NO9P
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-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]

String Representations

InChiKey (Click to copy)
QFFKZNGLLXWJIK-VHNNSRNBSA-N
InChi (Click to copy)
InChI=1S/C41H80NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-48-35-38(36-49-52(46,47)50-37-39(42)41(44)45)51-40(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h32,34,38-39H,3-31,33,35-37,42H2,1-2H3,(H,44,45)(H,46,47)/b34-32-/t38-,39+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 819.88
Topological Polar Surface Area 154.61
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 13.31
Molar Refractivity 214.53