Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56517
Common Name:	3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
Systematic Name:	3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
RefMet Name:	Kdo
Synonyms:	3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID; 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid; Kdo; alpha-2-keto-3-deoxyoctulosonic acid pyranose; alpha-KDop; alpha-Kdo [PubChem Synonyms]
Exact Mass:	238.0689 (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:	C8H14O8
InChIKey:	NNLZBVFSCVTSLA-HXUQBWEZSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	C-glucuronides
SMILES:	C1[C@H]([C@H]([C@@H]([C@@H](CO)O)O[C@]1(C(=O)O)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	445569
CHEBI ID:	43577

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.