In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/12:0/15:1(9Z))
Systematic Name
1,2-di-dodecanoyl-3-(9Z-pentadecenoyl)-sn-glycerol
LM ID
LMGL03012631
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
678.579840
Formula
C42H78O6
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)
KPAWLMZHGVSXAL-IHOZPWCXSA-N
InChi (Click to copy)
InChI=1S/C42H78O6/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-41(44)47-38-39(48-42(45)36-33-30-27-23-18-15-12-9-6-3)37-46-40(43)34-31-28-25-22-17-14-11-8-5-2/h16,19,39H,4-15,17-18,20-38H2,1-3H3/b19-16-/t39-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 777.34
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 13.55
Molar Refractivity 202.58