Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44350
Common Name:	(-)-Aspidospermine
Systematic Name:	1-[(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5-trien-8-yl]ethan-1-one
RefMet Name:	Aspidospermine
Synonyms:	[PubChem Synonyms]
Exact Mass:	354.2307 (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:	C22H30N2O2
InChIKey:	ARQOGCYMPUOVHK-ZHHKINOHSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Aspidospermatan-type alkaloids
ClassyFire subclass:	Aspidospermatan-type alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC[C@@]12CCCN3CC[C@]4(c5cccc(c5N(C(=O)C)[C@@H]4CC1)OC)[C@@H]23
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	227613
CHEBI ID:	28463
HMDB ID:	HMDB0030361
KEGG ID:	C09042
Chemspider ID:	198027
Plant Metabolite Hub(Pmhub):	MS000021317

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.