Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	114212
Common Name:	Kipukasin A
Systematic Name:	[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	464.1431 (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:	C21H24N2O10
InChIKey:	MAWCJLLSYLMLHT-UTRMSSBJSA-N
ClassyFire superclass:	Nucleosides, nucleotides
ClassyFire class:	Pyrimidine nucleosides
ClassyFire subclass:	Pyrimidine nucleosides
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc(cc(c1C(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]1OC(=O)C)n1ccc(=O)[nH]c1=O)OC)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	23624765
Natural Products Atlas ID:	NPA005036
NP-MRD ID(NMR):	NP0007135

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	401.76 Å3 molecule-1
Toplogical Polar Sufrace Area:	157.45 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	12
logP:	2.7
Molar Refractivity:	113.53
Fraction sp3 Carbons:	0.43
sp3 Carbons:	9

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.