In-Silico Structure Database (LMISSD)

Common Name
PA(16:0/8:1(6E)(5Ke,8Ke))
Systematic Name
1-hexadecanoyl-2-(5,8-dioxo-6E-octenoyl)-sn-glycero-3-phosphate
LM ID
LMGP20070006
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
562.290688
Formula
C27H47O10P
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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 glycerophosphates [GP2007]

String Representations

InChiKey (Click to copy)
ILTIRVQFOVFJLY-QQDPUAARSA-N
InChi (Click to copy)
InChI=1S/C27H47O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)35-22-25(23-36-38(32,33)34)37-27(31)20-15-17-24(29)18-16-21-28/h16,18,21,25H,2-15,17,19-20,22-23H2,1H3,(H2,32,33,34)/b18-16+/t25-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCC(=O)/C=C/C=O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 570.19
Topological Polar Surface Area 153.50
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 10
logP 6.72
Molar Refractivity 144.43