In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/17:0/17:1(9Z))
Systematic Name
1-dodecanoyl-2-heptadecanoyl-3-(9Z-heptadecenoyl)-sn-glycerol
LM ID
LMGL03013372
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
776.689390
Formula
C49H92O6
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)
YLHVUIDQKPQTFM-CRPILRSJSA-N
InChi (Click to copy)
InChI=1S/C49H92O6/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-26-24-22-20-17-14-11-8-5-2/h21,23,46H,4-20,22,24-45H2,1-3H3/b23-21-/t46-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 898.44
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.28
Molar Refractivity 234.90