In-Silico Structure Database (LMISSD)

O O O O H O O O + N P _ O O O
Common Name
PC(16:0/7:1(5E)(4Ke,7Ke))
Systematic Name
1-hexadecanoyl-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20010011
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
633.364187
Formula
C31H56NO10P
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]

String Representations

InChiKey (Click to copy)
ZGGBXYQJLGJOMR-NOVDBHPTSA-N
InChi (Click to copy)
InChI=1S/C31H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(35)39-26-29(42-31(36)22-21-28(34)19-18-24-33)27-41-43(37,38)40-25-23-32(2,3)4/h18-19,24,29H,5-17,20-23,25-27H2,1-4H3/b19-18+/t29-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(=O)/C=C/C=O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 650.39
Topological Polar Surface Area 145.33
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 11
logP 6.66
Molar Refractivity 165.48