Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69564
Common Name:	Buxamine E
Systematic Name:	(2R)-2-[(3R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]piperidine-1-carbaldehyde
RefMet Name:	Buxamine E
Synonyms:	AC1L9DRK; C10795 [PubChem Synonyms]
Exact Mass:	384.3504 (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:	C26H44N2
InChIKey:	UVGUDMTZIJXYDY-LJXALOAQSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
SMILES:	C[C@@H](C1CC[C@@]2(C)[C@@H]3CCC4C(=CC3=CC[C@]12C)CC[C@@H](C4(C)C)N(C)C)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701439
CHEBI ID:	3249
KEGG ID:	C10795
EPA CompTox DB:	DTXCID00964451
Plant Metabolite Hub(Pmhub):	MS000021921

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.