In-Silico Structure Database (LMISSD)

Common Name
PS(22:4(7Z,10Z,13Z,16Z)/19:0)
Systematic Name
1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-nonadecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010804
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
853.583287
Formula
C47H84NO10P
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)
VTBGAHYENJLCID-IBZPFYEISA-N
InChi (Click to copy)
InChI=1S/C47H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,43-44H,3-10,12,14-16,18,20-21,24-25,27,29-42,48H2,1-2H3,(H,51,52)(H,53,54)/b13-11-,19-17-,23-22-,28-26-/t43-,44+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 921.91
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 14.16
Molar Refractivity 242.34