Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58214
Common Name:	7-aminoactinomycin D
Systematic Name:	2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide
Synonyms:	7-amino-AMD; FLU 402 [PubChem Synonyms]
Exact Mass:	1269.6394 (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:	C62H87N13O16
InChIKey:	YXHLJMWYDTXDHS-IRFLANFNSA-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]
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)c1cc(c(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)N
Studies:	-

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External database links:

PubChem CID:	14924508
CHEBI ID:	52304

Calculated physicochemical properties (?):

Heavy Atoms:	91
Rings:	7
Aromatic Rings:	3
Rotatable Bonds:	8
van der Waals Molecular volume:	1195.42 Å3 molecule-1
Toplogical Polar Sufrace Area:	390.14 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	23
logP:	5.26
Molar Refractivity:	337.96
Fraction sp3 Carbons:	0.61
sp3 Carbons:	38

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