In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/15:1(9Z)/20:2(11Z,14Z))
Systematic Name
1-tridecanoyl-2-(9Z-pentadecenoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL03013774
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
800.689390
Formula
C51H92O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
BVVPHKPRLYAKGF-INLSEPMFSA-N
InChi (Click to copy)
InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-23-20-17-14-11-8-5-2/h16-17,19-20,24-25,48H,4-15,18,21-23,26-47H2,1-3H3/b19-16-,20-17-,25-24-/t48-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 927.76
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.61
Molar Refractivity 243.94