In-Silico Structure Database (LMISSD)

Common Name
PG(16:0/8:1(6E)(5OH,8Ke))
Systematic Name
1-hexadecanoyl-2-(5-hydroxy-8-oxo-6E-octenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20060005
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
638.343118
Formula
C30H55O12P
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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 glycerophosphoglycerols [GP2006]

String Representations

InChiKey (Click to copy)
WTQFXOBYEPMAGR-TUSCFLICSA-N
InChi (Click to copy)
InChI=1S/C30H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(35)39-24-28(25-41-43(37,38)40-23-27(34)22-32)42-30(36)20-15-17-26(33)18-16-21-31/h16,18,21,26-28,32-34H,2-15,17,19-20,22-25H2,1H3,(H,37,38)/b18-16+/t26?,27-,28+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC(O)/C=C/C=O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 642.31
Topological Polar Surface Area 186.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 6.86
Molar Refractivity 164.39