Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62787
Common Name:	SU5402
Systematic Name:	3-{4-methyl-2-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid
Synonyms:	3-[3-(2-carboxyethyl)-4-methylpyrrol-2-methylidenyl]-2-indolinone; 3-{[3-(2-carboxyethyl)-4-methylpyrrol-2-yl]methylene}-2-indolinone; SU 5402; SU-5402; Su-5402 [PubChem Synonyms]
Exact Mass:	296.1161 (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:	C17H16N2O3
InChIKey:	JNDVEAXZWJIOKB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolines [C0001146]
ClassyFire direct parent:	Indolines [C0001146]
SMILES:	Cc1c[nH]c(C=C2c3ccccc3NC2=O)c1CCC(=O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

Human Pathway links:

REACTOME pathways containing this metabolite

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