In-Silico Structure Database (LMISSD)

Common Name
PS(20:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-eicosanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010862
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
839.567637
Formula
C46H82NO10P
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)
UTFHWWAPLOSHBA-NNADGTLYSA-N
InChi (Click to copy)
InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,42-43H,3-11,13,15-17,19,21-23,25,27-29,31,33-41,47H2,1-2H3,(H,50,51)(H,52,53)/b14-12-,20-18-,26-24-,32-30-/t42-,43+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 904.61
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 13.77
Molar Refractivity 237.72