Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62194
Common Name:	UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uloseuronic acid
Systematic Name:	uridine 5'-[3-(2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-ulosepyranuronic acid) dihydrogen diphosphate]
Synonyms:	[PubChem Synonyms]
Exact Mass:	619.0452 (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:	C17H23N3O18P2
InChIKey:	FQYJGWJSECSVLP-AZKAKUJRSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues
ClassyFire class:	Pyrimidine nucleotides
ClassyFire subclass:	Pyrimidine nucleotide sugars
ClassyFire direct parent:	Pyrimidine nucleotide sugars
SMILES:	CC(=O)N[C@@H]1C(=O)[C@@H]([C@@H](C(=O)O)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2ccc(=O)[nH]c2=O)O1)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52921684
CHEBI ID:	62424

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	10
van der Waals Molecular volume:	469.72 Å3 molecule-1
Toplogical Polar Sufrace Area:	323.91 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	19
logP:	-0.08
Molar Refractivity:	123.88
Fraction sp3 Carbons:	0.59
sp3 Carbons:	10

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.