Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43224
Common Name:	Dactinomycin
Systematic Name:	1-N,9-N-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	1254.6285 (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:	C62H86N12O16
InChIKey:	RJURFGZVJUQBHK-IIXSONLDSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Cyclic depsipeptides [C0001994]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C)[C@@H](C(=O)N1)NC(=O)c1ccc(C)c2c1nc1c(c(c(=O)c(C)c1o2)N)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	457193
CHEBI ID:	27666
HMDB ID:	HMDB0015105
KEGG ID:	C06770
Chemspider ID:	10482167
Natural Products Atlas ID:	NP007563
Plant Metabolite Hub(Pmhub):	MS000000848

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