Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	113855
Common Name:	Antimycin A7a
Systematic Name:	[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	520.2421 (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:	C26H36N2O9
InChIKey:	ZFUIXKUZSFLVKA-GNEWFCMESA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoic acids
ClassyFire direct parent:	Acylaminobenzoic acid
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)CC[C@@H]1[C@H]([C@H](C)OC(=O)[C@H]([C@@H](C)OC1=O)NC(=O)c1cccc(c1O)NC=O)OC(=O)C(C)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10075360
Natural Products Atlas ID:	NPA005394
NP-MRD ID(NMR):	NP0023541
Plant Metabolite Hub(Pmhub):	MS000245981

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.