Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54526
Common Name:	Urdamycin A
Systematic Name:	(1R)-1,5-anhydro-2,6-dideoxy-3-O-{(2S,5S,6S)-5-[(2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy]-6-methyltetrahydro-2H-pyran-2-yl}-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrobenzo[a]anthracen-9-yl]-D-arabino-hexitol
Synonyms:	Kerriamycin B; Urdamycin A [PubChem Synonyms]
Exact Mass:	844.3518 (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:	C43H56O17
InChIKey:	FJSYXNOFZQFOAN-FXPMUEKOSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Anthracenes
ClassyFire subclass:	Anthraquinones
ClassyFire direct parent:	Anthraquinone glycosides
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1[C@H](CC[C@@H](O1)O[C@@]12C(=O)C[C@@](C)(C[C@]2(C=CC2=C1C(=O)c1ccc([C@H]3C[C@H]([C@@H]([C@@H](C)O3)O)O[C@H]3CC[C@@H]([C@H](C)O3)O[C@H]3C[C@H]([C@@H]([C@@H](C)O3)O)O)c(c1C2=O)O)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:	443819
CHEBI ID:	32279
Natural Products Atlas ID:	NP007677
NP-MRD ID(NMR):	NP0021280

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.