In-Silico Structure Database (LMISSD)

OH HO O O O H O O O + N P _ O O O
Common Name
PC(16:0/7:1(5E)(4OH,7OH,7Ke))
Systematic Name
1-hexadecanoyl-2-(4-hydroxy-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20010010
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
651.374752
Formula
C31H58NO11P
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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)
FDBODRZRPLXQIU-KQFWQPQWSA-N
InChi (Click to copy)
InChI=1S/C31H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(36)40-25-28(26-42-44(38,39)41-24-23-32(2,3)4)43-31(37)22-20-27(33)19-21-29(34)35/h19,21,27-28,33H,5-18,20,22-26H2,1-4H3,(H-,34,35,38,39)/b21-19+/t27?,28-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 661.82
Topological Polar Surface Area 168.72
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 12
logP 6.62
Molar Refractivity 168.56