Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50993
Common Name:	(R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid
Systematic Name:	(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	190.0841 (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:	C8H14O5
InChIKey:	RILHUWWTCSDPAN-PHDIDXHHSA-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H](CC(=O)O[C@H](C)CC(=O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	5459971
CHEBI ID:	17663
Natural Products Atlas ID:	NP008678
NP-MRD ID(NMR):	NP0005029

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.