In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/14:1(9Z)/15:1(9Z))
Systematic Name
1-dodecanoyl-2-(9Z-tetradecenoyl)-3-(9Z-pentadecenoyl)-sn-glycerol
LM ID
LMGL03013239
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
704.595490
Formula
C44H80O6
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)
ZHCZNLRWYSHTOE-WDMNUYBVSA-N
InChi (Click to copy)
InChI=1S/C44H80O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-18-15-12-9-6-3)50-44(47)38-35-32-29-26-22-20-17-14-11-8-5-2/h14,16-17,19,41H,4-13,15,18,20-40H2,1-3H3/b17-14-,19-16-/t41-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 809.30
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 14.11
Molar Refractivity 211.72