Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68675
Common Name:	Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate
Systematic Name:	diethyl (2R,3S)-2-hydroxy-3-methyl-butanedioate
RefMet Name:	Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate
Synonyms:	AC1L9996; ZINC01530004; Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate; diethyl (2R,3S)-2-hydroxy-3-methylbutanedioate [PubChem Synonyms]
Exact Mass:	204.0998 (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:	C9H16O5
InChIKey:	UNVUFOXAXGOVFT-NKWVEPMBSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Hydroxy acids and derivatives
ClassyFire subclass:	Beta hydroxy acids and derivatives
ClassyFire direct parent:	Beta hydroxy acids and derivatives
SMILES:	CCOC(=O)[C@@H](C)[C@H](C(=O)OCC)O
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:	440396
KEGG ID:	C04587

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.