In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/22:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-docosanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL03015690
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
948.814590
Formula
C62H108O6
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)
AORVUYKTXIEBRE-JAUFXLINSA-N
InChi (Click to copy)
InChI=1S/C62H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27,31,33,37,40,59H,4-6,8-9,11-15,17,20,22-24,26,28-30,32,34-36,38-39,41-58H2,1-3H3/b10-7-,19-16-,21-18-,27-25-,33-31-,40-37-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 0
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1110.14
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 20.23
Molar Refractivity 294.45