In-Silico Structure Database (LMISSD)

Common Name
DG(13:0/17:1(9Z)/0:0)
Systematic Name
1-tridecanoyl-2-(9Z-heptadecenoyl)-sn-glycerol
LM ID
LMGL02010357
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
538.459725
Formula
C33H62O5
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]
Diradylglycerols [GL02]
Diacylglycerols [GL0201]

String Representations

InChiKey (Click to copy)
LVHDBXMHHGBRLV-WQUIGTGHSA-N
InChi (Click to copy)
InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-14-12-10-8-6-4-2/h15-16,31,34H,3-14,17-30H2,1-2H3/b16-15-/t31-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 615.49
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 10.25
Molar Refractivity 160.71