In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/13:0/17:1(9Z))
Systematic Name
1-dodecanoyl-2-tridecanoyl-3-(9Z-heptadecenoyl)-sn-glycerol
LM ID
LMGL03013184
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
720.626790
Formula
C45H84O6
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)
VXVLUTZRUMNTBD-KNWKQHDPSA-N
InChi (Click to copy)
InChI=1S/C45H84O6/c1-4-7-10-13-16-19-21-22-23-24-27-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-26-20-17-14-11-8-5-2/h21-22,42H,4-20,23-41H2,1-3H3/b22-21-/t42-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 829.24
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 14.72
Molar Refractivity 216.43