In-Silico Structure Database (LMISSD)

Common Name
PS(20:0/18:2(9Z,12Z))
Systematic Name
1-eicosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010950
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
815.567637
Formula
C44H82NO10P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]

String Representations

InChiKey (Click to copy)
MBVNMGSYVTUTBM-NRHJZCGCSA-N
InChi (Click to copy)
InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,40-41H,3-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b14-12-,21-18-/t40-,41+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 875.29
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 13.44
Molar Refractivity 228.67