Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21335
Common Name:	DMG-MINO
Systematic Name:	9-(N,N-dimethylglycylamido)minocycline
Synonyms:	[PubChem Synonyms]
Exact Mass:	557.2486 (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:	C27H35N5O8
InChIKey:	CTFJMTPWQZXWGH-ISIOAQNYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Linear tetracyclines [PK07]
SMILES:	CN(C)CC(=O)Nc1cc(c2C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=C3C(=O)c2c1O)O)O)C(=O)N)O)N(C)C)N(C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54704423
LIPID MAPS ID:	LMPK07000009
CHEBI ID:	29569
KEGG ID:	C12011
Plant Metabolite Hub(Pmhub):	MS000022772

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.