In-Silico Structure Database (LMISSD)

Common Name
TG(18:3(9Z,12Z,15Z)/19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-nonadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03011768
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
942.767640
Formula
C62H102O6
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
RMSNZFOGASIVPB-CTJOYGOGSA-N
InChi (Click to copy)
InChI=1S/C62H102O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,31-33,37,40,46,49,59H,4-6,8,11,13-15,17,20,22-24,26,29-30,34-36,38-39,41-45,47-48,50-58H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,32-31-,33-27-,40-37-,49-46-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 0
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1102.22
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.56
Molar Refractivity 294.17