Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69383
Common Name:	Codonopsine
Systematic Name:	(2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-1,5-dimethyl-pyrrolidine-3,4-diol
RefMet Name:	Codonopsine
Synonyms:	C10137; AC1L9D48; NCGC00160242-01 [PubChem Synonyms]
Exact Mass:	267.1471 (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:	C14H21NO4
InChIKey:	WCNPJVPXLWJQIR-HKSFMPNISA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyrrolidines
ClassyFire subclass:	Phenylpyrrolidines
ClassyFire direct parent:	Phenylpyrrolidines
SMILES:	C[C@@H]1[C@H]([C@@H]([C@@H](c2ccc(c(c2)OC)OC)N1C)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442631
CHEBI ID:	3805
KEGG ID:	C10137
EPA CompTox DB:	DTXCID50964365
Plant Metabolite Hub(Pmhub):	MS000021412

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.