Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70415
Common Name:	Symlandine
Systematic Name:	[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate
RefMet Name:	Symlandine
Synonyms:	AC1NQZ0E; 7-Angelyl-9-(-)-viridiflorylretronecine; C10408 [PubChem Synonyms]
Exact Mass:	381.2151 (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:	C20H31NO6
InChIKey:	MVWPTZQHBOWRTF-QKJMJVMDSA-N
ClassyFire superclass:	Alkaloids and derivatives
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](C(C)C)([C@H](C)O)O)[C@H]12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281753
CHEBI ID:	9374
KEGG ID:	C10408
NP-MRD ID(NMR):	NP0025508
EPA CompTox DB:	DTXCID50810055
Plant Metabolite Hub(Pmhub):	MS000021618

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.