ContaminantDB: (-)-Dioxibrassinin

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:03:50 UTC

Update Date

2016-11-09 01:19:22 UTC

Accession Number

CHEM031983

Identification

Common Name

(-)-Dioxibrassinin

Class

Small Molecule

Description

(-)-Dioxibrassinin is found in brassicas. (-)-Dioxibrassinin is an alkaloid from cabbage inoculated with Pseudomonas cichorii.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dioxibrassinin	HMDB
N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulfanyl)carboimidothioate	Generator
N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulphanyl)carboimidothioate	Generator
N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulphanyl)carboimidothioic acid	Generator

Chemical Formula

C₁₁H₁₂N₂O₂S₂

Average Molecular Mass

268.355 g/mol

Monoisotopic Mass

268.034 g/mol

CAS Registry Number

133761-64-5

IUPAC Name

N-[(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide

Traditional Name

N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]methylsulfanylcarbothioamide

SMILES

CSC(=S)NCC1(O)C(=O)NC2=C1C=CC=C2

InChI Identifier

InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)

InChI Key

DXLDPLVGKCAHPY-UHFFFAOYSA-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
Indole or derivatives
Dihydroindole
Benzenoid
Tertiary alcohol
Dithiocarbamic acid ester
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.063 g/L	ALOGPS
logP	0.95	ALOGPS
logP	1.72	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.19 m³·mol⁻¹	ChemAxon
Polarizability	27.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00xs-4920000000-a5f063a35aef4786117e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-5191000000-f2c3cefa052e8100f94d	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	splash10-014i-1590000000-e78bec86dcf343acc64c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1930000000-0ecb55d2ec13fef6d2ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07l6-4900000000-25f2be0639ba6b9e147a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4290000000-42299a002f8efeb41dd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014m-9780000000-bc1c5f3cf05d8fca6f8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9300000000-4f3a90c1e6f1fa25f5f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-fc264598587d2b8ae50c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01di-0790000000-6cb964256e4bbe3b4355	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-009g-7910000000-0fec0c7df407beca0ee2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-bcc6d510502be955bfaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-3970000000-1b9c697cfb245ff8367d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9320000000-d2ce65cb5b35363c3566	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0038634

FooDB ID

FDB018029

Phenol Explorer ID

Not Available

KNApSAcK ID

C00037061

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9982363

ChEBI ID

173897

PubChem Compound ID

11807698

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

(-)-Dioxibrassinin (CHEM031983)

Structure for CHEM031983: (-)-Dioxibrassinin