In-Silico Structure Database (LMISSD)
Common Name
TG(15:0/16:0/17:0)
Systematic Name
1-pentadecanoyl-2-hexadecanoyl-3-heptadecanoyl-sn-glycerol
LM ID
LMGL03015006
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
806.736340
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]
String Representations
InChiKey (Click to copy)
XHQYBFXVOWIXBR-QSCHNALKSA-N
InChi (Click to copy)
InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-24-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3/t48-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
935.68
Topological Polar Surface Area
78.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
17.28
Molar Refractivity
244.23