Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50045
Common Name:	Blasticidin S
Systematic Name:	(2S,3S,6R)-3-[3-amino-5-(N-methylcarbamimidamido)pentanamido]-6-(4-amino-2-oxo-2H-pyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
RefMet Name:	Blasticidin S
Synonyms:	[PubChem Synonyms]
Exact Mass:	422.2026 (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:	C17H26N8O5
InChIKey:	CXNPLSGKWMLZPZ-LBLJTAPMSA-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:	Beta amino acids and derivatives [C0001878]
Massbank MS spectra:	View MS spectra
SMILES:	CN(CCC(CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)N)C(=N)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439625
CHEBI ID:	182497
HMDB ID:	HMDB0030452
KEGG ID:	C02010
Plant Metabolite Hub(Pmhub):	MS000009542

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	380.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	217.74 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	8
logP:	-0.17
Molar Refractivity:	109.41
Fraction sp3 Carbons:	0.47
sp3 Carbons:	8

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