In-Silico Structure Database (LMISSD)

Common Name
TG(15:0/15:1(9Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-pentadecanoyl-2-(9Z-pentadecenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL03015002
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
852.720690
Formula
C55H96O6
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)
NNTZSTVOUKNMRO-HLUKINBXSA-N
InChi (Click to copy)
InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-33-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-23-20-17-14-11-8-5-2/h16,18-19,21,25-26,28-29,31,34,52H,4-15,17,20,22-24,27,30,32-33,35-51H2,1-3H3/b19-16-,21-18-,26-25-,29-28-,34-31-/t52-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 991.68
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.72
Molar Refractivity 262.22