Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	95922
Common Name:	Urdamycin N6
Systematic Name:	(5S,6S)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
Synonyms:	[PubChem Synonyms]
Exact Mass:	496.1733 (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:	C27H28O9
InChIKey:	QXVJOSLNSWQRDN-XCSAGYOVSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Anthracenes
ClassyFire subclass:	Anthraquinones
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc2c(c(c1)O)C1=C(C(=O)c3c(ccc([C@H]4C[C@H]([C@@H]([C@@H](C)O4)O)O)c3O)C1=O)[C@@H]([C@H]2OC)OC
Studies:	-

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External database links:

PubChem CID:	139590640
Natural Products Atlas ID:	NPA023358
NP-MRD ID(NMR):	NP0018200
Marine Natural Products DB:	CMNPD30021

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.