Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50267
Common Name:	alpha,beta-didehydrotryptophan
Systematic Name:	(2Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid
RefMet Name:	alpha,beta-Didehydrotryptophan
Synonyms:	(2Z)-2-amino-3-(1H-indol-3-yl)acrylic acid; (Z)-2-amino-3-(1H-indol-3-yl)acrylic acid; (Z)-2-amino-3-(1H-indol-3-yl)prop-2-enoic acid [PubChem Synonyms]
Exact Mass:	202.0742 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C11H10N2O2
InChIKey:	HXAJMKJPBQFASJ-UITAMQMPSA-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:	Alpha amino acids [C0002404]
SMILES:	N/C(=C\c1c[nH]c2ccccc12)/C(O)=O
Studies:	Available studies (via RefMet name)

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PubChem CID:	5280990
CHEBI ID:	15802

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