Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42539
Common Name:	8-Hydroxycarvedilol
Systematic Name:	5-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol
RefMet Name:	8-Hydroxycarvedilol
Synonyms:	[PubChem Synonyms]
Exact Mass:	422.1842 (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:	C24H26N2O5
InChIKey:	GPPVNZVFGNMPNR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Carbazoles [C0000210]
ClassyFire direct parent:	Carbazoles [C0000210]
SMILES:	COc1ccccc1OCCNCC(COc1cccc2c1c1cccc(c1[nH]2)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9979639
HMDB ID:	HMDB0013946
Chemspider ID:	8155231

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