In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/16:1(9Z)/19:0)
Systematic Name
1-(9Z-pentadecenoyl)-2-(9Z-hexadecenoyl)-3-nonadecanoyl-sn-glycerol
LM ID
LMGL03015391
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
830.736340
Formula
C53H98O6
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)
VUUAIBLUDLXUOC-TYALMSDQSA-N
InChi (Click to copy)
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h18,20-21,23,50H,4-17,19,22,24-49H2,1-3H3/b21-18-,23-20-/t50-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 965.00
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.62
Molar Refractivity 253.27