Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43321
Common Name:	Deserpidine
Systematic Name:	methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-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:	Deserpidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	578.2628 (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:	C32H38N2O8
InChIKey:	CVBMAZKKCSYWQR-WCGOZPBSSA-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:	COc1cc(cc(c1OC)OC)C(=O)O[C@@H]1C[C@@H]2CN3CCc4c5ccccc5[nH]c4[C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8550
CHEBI ID:	27478
HMDB ID:	HMDB0015221
KEGG ID:	C06541
Chemspider ID:	8232
EPA CompTox DB:	DTXCID80209039
Plant Metabolite Hub(Pmhub):	MS000019211

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