Metabolomics Structure Database

 
MW REGNO: 149987
Common Name:Lanreotide
Systematic Name:10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-naphthalen-2-ylpropanoyl)amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Synonyms:Lanreotida; Lanreotide [PubChem Synonyms]
Exact Mass:
1095.4670 (neutral)    Calculate m/z:
Formula:C54H69N11O10S2
InChIKey:PUDHBTGHUJUUFI-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Peptides [C0000348]
SMILES:CC(C)C1C(=O)NC(CSSCC(C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)N1)NC(=O)C(Cc1ccc2ccccc2c1)N)C(=O)NC(C(C)O)C(=O)N
Studies:-

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External database links:

PubChem CID:71349
HMDB ID:HMDB0253977
Drugbank ID:DB06791

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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