Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43423
Common Name:	Dezocine
Systematic Name:	(1R,9S,15S)-15-amino-1-methyltricyclo[7.5.1.0^{2,7}]pentadeca-2,4,6-trien-4-ol
RefMet Name:	Dezocine
Synonyms:	[PubChem Synonyms]
Exact Mass:	245.1780 (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:	C16H23NO
InChIKey:	VTMVHDZWSFQSQP-VBNZEHGJSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Tetralins
ClassyFire subclass:	Tetralins
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	C[C@@]12CCCCC[C@@H](Cc3ccc(cc13)O)[C@@H]2N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	3033053
CHEBI ID:	4474
HMDB ID:	HMDB0015340
KEGG ID:	C08010
Chemspider ID:	2297867
EPA CompTox DB:	DTXCID80209231
Plant Metabolite Hub(Pmhub):	MS000004594

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.