In-Silico Structure Database (LMISSD)

Common Name
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:2(9Z,12Z))
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010826
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
817.489387
Formula
C45H72NO10P
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)
IOQBBSJPJOUDLE-UZTNWUNVSA-N
InChi (Click to copy)
InChI=1S/C45H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25-26,30,32,41-42H,3-4,6,8-9,14-15,20,23-24,27-29,31,33-40,46H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,26-25-,32-30-/t41-,42+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 876.75
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.49
Molar Refractivity 232.73