Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42610
Common Name:	Reserpine
Systematic Name:	methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate
RefMet Name:	Reserpine
Synonyms:	[PubChem Synonyms]
Exact Mass:	608.2734 (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:	C33H40N2O9
InChIKey:	QEVHRUUCFGRFIF-MDEJGZGSSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Yohimbine alkaloids [C0001786]
ClassyFire subclass:	Yohimbine alkaloids [C0001786]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	COc1ccc2c3CCN4C[C@H]5C[C@H]([C@@H]([C@H]([C@H]5C[C@@H]4c3[nH]c2c1)C(=O)OC)OC)OC(=O)c1cc(c(c(c1)OC)OC)OC
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5770
CHEBI ID:	28487
HMDB ID:	HMDB0014351
KEGG ID:	C06539
Chemspider ID:	5566
EPA CompTox DB:	DTXCID00208766
Plant Metabolite Hub(Pmhub):	MS000000699

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