Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70667
Common Name:	GELSEMICINE
Systematic Name:	(2R)-2-[(2S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-en-1-ol
RefMet Name:	Gelsemicine
Synonyms:	CHEMBL523430; C09203 [PubChem Synonyms]
Exact Mass:	358.1893 (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:	C20H26N2O4
InChIKey:	RIHQHYIWKHVLRH-GZQODYFHSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Gelsemium alkaloids
ClassyFire subclass:	Gelsemium alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(CC(C2CO3)N1)c1ccc(cc1N(C4=O)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701630
CHEBI ID:	5293
KEGG ID:	C09203
EPA CompTox DB:	DTXCID80832083
Plant Metabolite Hub(Pmhub):	MS000020536

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.