Metabolomics Structure Database

 
MW REGNO: 45266
Common Name:1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid
Systematic Name:1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid
RefMet Name:1,2,3,4-Tetrahydro-beta-carboline-1,3-dicarboxylic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
260.0797 (neutral)    Calculate m/z:
Formula:C13H12N2O4
InChIKey:ZWMZDKZTZLGVRQ-UHFFFAOYSA-N
ClassyFire superclass:Alkaloids and derivatives [C0000279]
ClassyFire class:Harmala alkaloids [C0001140]
ClassyFire subclass:Harmala alkaloids [C0001140]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
SMILES:c1ccc2c(c1)c1CC(C(=O)O)NC(c1[nH]2)C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:151564
HMDB ID:HMDB0032102
Chemspider ID:133583

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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