In-Silico Structure Database (LMISSD)

O O O O H O O
Common Name
TG(39:0/36:0/25:0)
Systematic Name
1-nonatriacontanoyl-2-hexatriacontanoyl-3-pentacosanoyl-sn-glycerol
LM ID
LMGL0301LI9T
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1535.550140
Formula
C103H202O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
HRKIVLKEZYTXNC-ZSNRSYJVSA-N
InChi (Click to copy)
InChI=1S/C103H202O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-42-44-46-48-50-51-52-54-55-57-59-61-63-66-69-72-75-78-81-84-87-90-93-96-102(105)108-99-100(98-107-101(104)95-92-89-86-83-80-77-74-71-68-65-39-36-33-30-27-24-21-18-15-12-9-6-3)109-103(106)97-94-91-88-85-82-79-76-73-70-67-64-62-60-58-56-53-49-47-45-43-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h100H,4-99H2,1-3H3/t100-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases