ContaminantDB: Dethiobiotin

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:52:38 UTC

Update Date

2016-11-09 01:21:20 UTC

Accession Number

CHEM035550

Identification

Common Name

Dethiobiotin

Class

Small Molecule

Description

The (4R,5S)-isomer of dethiobiotin.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(+)-Dethiobiotin	ChEBI
(4R,5S)-5-Methyl-2-oxo-4-imidazolidinehexanoic acid	ChEBI
(4R-cis)-5-Methyl-2-oxo-4-imidazolidinehexanoic acid	ChEBI
D-Dethiobiotin	ChEBI
Desthiobiotin	ChEBI
(4R,5S)-5-Methyl-2-oxo-4-imidazolidinehexanoate	Generator
(4R-cis)-5-Methyl-2-oxo-4-imidazolidinehexanoate	Generator
Desthiobiotin, (4R-cis)-isomer	MeSH
Desthiobiotin, (cis)-(+-)-isomer	MeSH
4-Methyl-5-(omega-carboxyamyl)imidazolidone-2	HMDB
4-Methyl-5-(ω-carboxyamyl)imidazolidone-2	HMDB
5-Methyl-2-oxo-4-imidazolidinecaproic acid	HMDB
Dethiobiotin	HMDB
epsilon-(4-Methyl-5-imidazolidone-2)caproic acid	HMDB
ε-(4-Methyl-5-imidazolidone-2)caproic acid	HMDB

Chemical Formula

C₁₀H₁₈N₂O₃

Average Molecular Mass

214.262 g/mol

Monoisotopic Mass

214.132 g/mol

CAS Registry Number

533-48-2

IUPAC Name

6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid

Traditional Name

(4R,5S)-dethiobiotin

SMILES

[H][C@@]1(C)NC(=O)N[C@]1([H])CCCCCC(O)=O

InChI Identifier

InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1

InChI Key

AUTOLBMXDDTRRT-JGVFFNPUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Imidazolidinone
Imidazolidine
Carbonic acid derivative
Urea
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

dethiobiotin (CHEBI:42280 )

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	1.27 g/L	ALOGPS
logP	0.72	ALOGPS
logP	0.73	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.63	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	54.4 m³·mol⁻¹	ChemAxon
Polarizability	23.15 Å³	ChemAxon
Number of Rings	1	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
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0006-3790100000-c94f58473d108e2927a3	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-1690000000-1bda89bfc3811fd0846b	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0006-3790100000-c94f58473d108e2927a3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9500000000-0f385ef69a9d53ba7904	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00ba-9200000000-19b608dc5ef3430fb0b4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-056s-4910000000-2e5662744c4e67149ef8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9200000000-03c3baa9836a6b78a20b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9100000000-b90f330888cd6165f177	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-056r-9000000000-7330a6fde54cd5afd3d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-9000000000-42126ce46ca1e187b36a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0002-0900000000-2f9eaf52d9aa20dfeb5d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-056s-4910000000-2e5662744c4e67149ef8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-0900000000-d8e78a6d347413a0f682	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0910000000-b2dd4a92e38e38ef8a7c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9000000000-b2eb519e2e0e5ad91911	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-002b-4900000000-cf863dd0f0baea9dbe85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9210000000-a459410fa0babb81e6b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-178bc9c95d917ad3ea55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1190000000-d73931a407641bc332ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-03di-0490000000-ae866fa9d32aecb5a67d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0920000000-12242f12c8a3476fe52c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-1910000000-bca8247f7dffe184f262	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-a1befeec39f013c667cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0490000000-fbb5b60d4417d32465c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9520000000-9247557ea0c296d0d2ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a9e635f12ade363f1ca8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1090000000-7406e098948885bf0fa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-5930000000-26072ff1fff5e748d959	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-47fd1748a2d47287944d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0980000000-f238d4cd8c859f72d3bc	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C 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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum