Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42971
Common Name:	Pentazocine
Systematic Name:	(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-4-ol
RefMet Name:	Pentazocine
Synonyms:	[PubChem Synonyms]
Exact Mass:	285.2093 (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:	C19H27NO
InChIKey:	VOKSWYLNZZRQPF-GDIGMMSISA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	6,7-benzomorphans
ClassyFire subclass:	2,6-dimethyl-3-benzazocines
ClassyFire direct parent:	2,6-dimethyl-3-benzazocines
Massbank MS spectra:	View MS spectra
SMILES:	CC(=CCN1CC[C@]2(C)[C@@H](C)[C@H]1Cc1ccc(cc21)O)C
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441278
CHEBI ID:	116117
HMDB ID:	HMDB0014790
KEGG ID:	C07421
Chemspider ID:	390041
Plant Metabolite Hub(Pmhub):	MS000007601

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.