ContaminantDB: Blasticidin S

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:43:02 UTC

Update Date

2016-11-09 01:17:54 UTC

Accession Number

CHEM024463

Identification

Common Name

Blasticidin S

Class

Small Molecule

Description

Contact fungicide used against rice blast disease in Japan Blasticidin S is an antibiotic used to select transformed cells in genetic engineering. In short, DNA of interest is fused to DNA encoding a resistance gene, and then is transformed into cells. After allowing time for recovery and for cells to begin transcribing and translating their new DNA, blasticidin is added. Now only the cells that have the new DNA can grow

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a 83094C	HMDB
Antibiotic 21544	HMDB
Antibiotic a 83094C	HMDB
Bla-S	HMDB
Cytovirin	HMDB
NSC 91770	HMDB
Blasticidin S, methyl sulfate, (S)-isomer	HMDB
Blasticidin S, dodecyl sulfate, (S)-isomer	HMDB
Blasticidin S, monohydrochloride, (S)-isomer	HMDB
Blasticidin S, carbamodithioate, (S)-isomer	HMDB
Blasticidin S, hydrochloride, (S)-isomer	HMDB
(2S,3S,6R)-3-{[(3R)-3-amino-1-hydroxy-5-(N-methylcarbamimidamido)pentylidene]amino}-6-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylate	HMDB
Blasticidin S	MeSH

Chemical Formula

C₁₇H₂₆N₈O₅

Average Molecular Mass

422.439 g/mol

Monoisotopic Mass

422.203 g/mol

CAS Registry Number

2079-00-7

IUPAC Name

(2S,3S,6R)-6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[(3R)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid

Traditional Name

(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[(3R)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid

SMILES

CN(CC[C@@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N1C=CC(N)=NC1=O)C(N)=N

InChI Identifier

InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10+,13-,14+/m1/s1

InChI Key

CXNPLSGKWMLZPZ-QOBDMFJFSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Aminopyrimidine
Pyrimidone
Fatty amide
Hydropyrimidine
N-acyl-amine
Pyran
Pyrimidine
Fatty acyl
Imidolactam
Heteroaromatic compound
Carboxamide group
Guanidine
Amino acid
Secondary carboxylic acid amide
Oxacycle
Organoheterocyclic compound
Carboximidamide
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary aliphatic amine
Imine
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Amine
Carbonyl group
Organooxygen compound
Organic oxygen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.7	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	12.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	213.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.42 m³·mol⁻¹	ChemAxon
Polarizability	41.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-8942000000-6ff6559d943681804b68	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-004i-9714200000-3cd790292a7f5d5dd20b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-994013e638d55ba253ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4930000000-532253d9ef579f305869	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-044j-9400000000-be76d4b6651965013681	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0109300000-49fee3401838cbb720b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-024r-4209000000-ae00b3d54f5dbe12b35f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9110000000-e0b08ceb4cc7977d3bdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01sr-0009000000-f34331f0824fa16417b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1129100000-4fc926a174b95f7b7783	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9312100000-bf141f24ea9a3d22aa87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0nu0-0209600000-158816dc193d446538bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-0309000000-48a7b42991d6ce866a5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0m4o-9538000000-67cbb3064911526bdbfe	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum