In-Silico Structure Database (LMISSD)

HO O O O O H O O O + N P _ O O
Common Name
PC(16:0/5:0(5OH,5Ke))
Systematic Name
1-hexadecanoyl-2-glutaroyl-sn-glycero-3-phosphocholine
LM ID
LMGP20010006
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
609.364187
Formula
C29H56NO10P
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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)
CDZVJFRXJAUXPP-AREMUKBSSA-N
InChi (Click to copy)
InChI=1S/C29H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(33)37-24-26(40-29(34)21-18-19-27(31)32)25-39-41(35,36)38-23-22-30(2,3)4/h26H,5-25H2,1-4H3,(H-,31,32,35,36)/t26-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 621.07
Topological Polar Surface Area 148.49
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 11
logP 6.81
Molar Refractivity 157.52