In-Silico Structure Database (LMISSD)

Common Name
PS(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(11Z-eicosenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010557
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
861.551987
Formula
C48H80NO10P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
MUZCZBHSMGVMMH-JIHIPKGJSA-N
InChi (Click to copy)
InChI=1S/C48H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,44-45H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t44-,45+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 931.29
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 13.88
Molar Refractivity 246.67