In-Silico Structure Database (LMISSD)

Common Name
PS(16:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-hexadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010965
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
811.536337
Formula
C44H78NO10P
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)
NUTCTCNLRQJENE-KALBKOSDSA-N
InChi (Click to copy)
InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,40-41H,3-10,12,14-16,19,22-23,25,27-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,18-17-,21-20-,26-24-/t40-,41+/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)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 870.01
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.99
Molar Refractivity 228.49