Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206992
Common Name:	N-(1-Deoxy-1-fructosyl)valine
Systematic Name:	(2S)-3-methyl-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methylamino]butanoic acid
RefMet Name:	N-(1-Deoxy-1-fructosyl)valine
Synonyms:	[PubChem Synonyms]
Exact Mass:	279.1318 (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:	C11H21NO7
InChIKey:	OANCGDPJMNPBDV-BUFOXMIFSA-N
ClassyFire superclass:	Organic acids and derivatives
SMILES:	CC(C)[C@@H](C(=O)O)NCC1([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	131752247
CHEBI ID:	167955
HMDB ID:	HMDB0037844

Calculated physicochemical properties:

No data available

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.