In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/15:0/18:3(9Z,12Z,15Z))
Systematic Name
1-dodecanoyl-2-pentadecanoyl-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL03013277
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
758.642440
Formula
C48H86O6
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)
URZOJRXTHRXYOJ-NIRYTPGHSA-N
InChi (Click to copy)
InChI=1S/C48H86O6/c1-4-7-10-13-16-19-21-23-24-25-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-22-20-17-14-11-8-5-2/h7,10,16,19,23-24,45H,4-6,8-9,11-15,17-18,20-22,25-44H2,1-3H3/b10-7-,19-16-,24-23-/t45-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 875.86
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 15.44
Molar Refractivity 230.09