Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43874
Common Name:	Fukiic acid
Systematic Name:	(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid
RefMet Name:	Fukiic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	272.0532 (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:	C11H12O8
InChIKey:	PHFSBARLASYIFM-LDYMZIIASA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Phenylpropanoic acids
ClassyFire subclass:	Phenylpropanoic acids
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	c1cc(c(cc1C[C@@]([C@@H](C(=O)O)O)(C(=O)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	161871
CHEBI ID:	166659
HMDB ID:	HMDB0029496
Chemspider ID:	142167
Plant Metabolite Hub(Pmhub):	MS000214484

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.