Showing Compound Dethiobiotin (FDB023201)

Record Information

Version

1.0

Creation date

2011-09-21 00:26:12 UTC

Update date

2019-11-26 03:21:08 UTC

Primary ID

FDB023201

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dethiobiotin

Description

Dethiobiotin 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. Based on a literature review a significant number of articles have been published on Dethiobiotin.

CAS Number

533-48-2

Structure

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

Synonyms

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

Showing 1 to 10 of 15 entries

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H18N2O3

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

214.2615

Monoisotopic Molecular Weight

214.131742452

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Dethiobiotin, 3 TMS, GC-MS Spectrum	splash10-0006-3790100000-c94f58473d108e2927a3	Spectrum
GC-MS	Dethiobiotin, non-derivatized, GC-MS Spectrum	splash10-0006-1690000000-1bda89bfc3811fd0846b	Spectrum
GC-MS	Dethiobiotin, non-derivatized, GC-MS Spectrum	splash10-0006-3790100000-c94f58473d108e2927a3	Spectrum
Predicted GC-MS	Dethiobiotin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9500000000-0f385ef69a9d53ba7904	Spectrum
Predicted GC-MS	Dethiobiotin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ba-9200000000-19b608dc5ef3430fb0b4	Spectrum
Predicted GC-MS	Dethiobiotin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Dethiobiotin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-056s-4910000000-2e5662744c4e67149ef8	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9200000000-03c3baa9836a6b78a20b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9100000000-b90f330888cd6165f177	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-056r-9000000000-7330a6fde54cd5afd3d9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-9000000000-42126ce46ca1e187b36a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0002-0900000000-2f9eaf52d9aa20dfeb5d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-056s-4910000000-2e5662744c4e67149ef8	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-0900000000-d8e78a6d347413a0f682	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0910000000-b2dd4a92e38e38ef8a7c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9000000000-b2eb519e2e0e5ad91911	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-002b-4900000000-cf863dd0f0baea9dbe85	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9210000000-a459410fa0babb81e6b9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-178bc9c95d917ad3ea55	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1190000000-d73931a407641bc332ca	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-03di-0490000000-ae866fa9d32aecb5a67d	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0920000000-12242f12c8a3476fe52c	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-1910000000-bca8247f7dffe184f262	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-a1befeec39f013c667cc	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0490000000-fbb5b60d4417d32465c9	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9520000000-9247557ea0c296d0d2ad	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a9e635f12ade363f1ca8	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1090000000-7406e098948885bf0fa7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-5930000000-26072ff1fff5e748d959	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-47fd1748a2d47287944d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0980000000-f238d4cd8c859f72d3bc	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

16691

Phenol-Explorer ID

Not Available

DrugBank ID

DB03775

HMDB ID

HMDB03581

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

DTB

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Abalone	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Abiyuch	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acerola	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Acorn	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Adzuki bean	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agar	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agave	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska blueberry	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alaska wild rhubarb	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Alfalfa	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis