Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51034
Common Name:	(S)-tetrahydrocolumbamine
Systematic Name:	(13aS)-3,9,10-trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-2-ol
RefMet Name:	(S)-Tetrahydrocolumbamine
Synonyms:	(S)-tetrahydrocolumbamine [PubChem Synonyms]
Exact Mass:	341.1627 (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:	C20H23NO4
InChIKey:	KDFKJOFJHSVROC-INIZCTEOSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Protoberberine alkaloids and derivatives [C0001909]
ClassyFire subclass:	Protoberberine alkaloids and derivatives [C0001909]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1ccc2C[C@H]3c4cc(c(cc4CCN3Cc2c1OC)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440229
CHEBI ID:	17772
HMDB ID:	HMDB0243515
MetaCyc ID:	S-TETRAHYDROCOLUMBAMINE

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