ContaminantDB: Raphanusanin

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:45:13 UTC

Update Date

2016-11-09 01:21:05 UTC

Accession Number

CHEM034217

Identification

Common Name

Raphanusanin

Class

Small Molecule

Description

(Z)-Raphanusanin is found in brassicas. (Z)-Raphanusanin is isolated from Raphanus sativus var. hortensis f. gigantissimus.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4Z)-4-[(Methylsulphanyl)methylidene]-3,4-dihydro-2H-pyrrole-5-thiol	HMDB

Chemical Formula

C₆H₉NS₂

Average Molecular Mass

159.272 g/mol

Monoisotopic Mass

159.018 g/mol

CAS Registry Number

128463-44-5

IUPAC Name

(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione

Traditional Name

(3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione

SMILES

CS\C=C1\CCNC1=S

InChI Identifier

InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4-

InChI Key

BVYUPEKENRMVJK-PLNGDYQASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiolactams. These are cyclic thioamides, obtained by replacing the oxygen atom from a lactam ring with sulfur.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiolactams

Sub Class

Not Available

Direct Parent

Thiolactams

Alternative Parents

Substituents

Thiolactam
Pyrrolidine
Thioenolether
Azacycle
Sulfenyl compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Thiocarbonyl group
Organosulfur compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	0.26 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.99	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.48 m³·mol⁻¹	ChemAxon
Polarizability	16.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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	splash10-08fu-9700000000-468f8dfc166e06a9863a	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	splash10-0ik9-2900000000-7f1ded19bbaf3313830f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2900000000-0281c107351db603dbbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udu-9000000000-bdded48210e1e958c1f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bta-4900000000-6f14a28a7da1059fbf73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-8900000000-26c8ae495c459eb9ec6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-748c953913ca2ffd18bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-9e0ce2a7c0c87f292f82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-9000000000-8f4793692af169c13390	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-bce9e4d13eec3c04ac7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5900000000-c7f152900412b221438c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9200000000-d75d42aecc05aa05b0bb	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

HMDB0041083

FooDB ID

FDB020960

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8550149

ChEBI ID

Not Available

PubChem Compound ID

10374706

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.

Raphanusanin (CHEM034217)

Structure for CHEM034217: Raphanusanin