In-Silico Structure Database (LMISSD)

Common Name
PG(18:1(9Z)/8:1(6E)(5Ke,8Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(5,8-dioxo-6E-octenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20060029
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
662.343118
Formula
C32H55O12P
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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)
YCEAAUANOREYMN-FHFRGTEHSA-N
InChi (Click to copy)
InChI=1S/C32H55O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-31(37)41-26-30(27-43-45(39,40)42-25-29(36)24-34)44-32(38)22-17-19-28(35)20-18-23-33/h9-10,18,20,23,29-30,34,36H,2-8,11-17,19,21-22,24-27H2,1H3,(H,39,40)/b10-9-,20-18+/t29-,30+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC(=O)/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 671.63
Topological Polar Surface Area 182.96
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 7.34
Molar Refractivity 172.02