In-Silico Structure Database (LMISSD)

Common Name
PG(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010360
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
792.494138
Formula
C44H73O10P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
DTYJSYMMNJFNCQ-OVDDOCTESA-N
InChi (Click to copy)
InChI=1S/C44H73O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,41-42,45-46H,3-4,6,8-10,15-16,20,23,25-27,29,31-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-,42+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 853.73
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.55
Molar Refractivity 226.18