In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/14:1(9Z)/18:0)
Systematic Name
1-tridecanoyl-2-(9Z-tetradecenoyl)-3-octadecanoyl-sn-glycerol
LM ID
LMGL03013709
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
762.673740
Formula
C48H90O6
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)
NBKCPAQOHWIWTE-LHCPYRQKSA-N
InChi (Click to copy)
InChI=1S/C48H90O6/c1-4-7-10-13-16-19-22-23-24-25-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-20-17-14-11-8-5-2/h14,17,45H,4-13,15-16,18-44H2,1-3H3/b17-14-/t45-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 881.14
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 15.89
Molar Refractivity 230.28