ContaminantDB: Biocytin

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:49:04 UTC

Update Date

2016-11-09 01:21:19 UTC

Accession Number

CHEM035495

Identification

Common Name

Biocytin

Class

Small Molecule

Description

Biocytin, also known as biotinyl-L-lysine, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Biocytin exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa). In cattle, biocytin is involved in the metabolic pathway called the biotin metabolism pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3AS-(3aalpha,4beta,6aalpha))-N(6)-(5-(hexahydro-2-oxo-1H-thieno(3,4-D)imidazol-4-yl)-1-oxopentyl)-L-lysine	ChEBI
Biotinyl-L-lysine	ChEBI
epsilon-N-Biotinyl-L-lysine	ChEBI
epsilon-N-Biotinyllysine	ChEBI
N(epsilon)-Biotinyl-L-lysine	ChEBI
N-Biotinyl-L-lysine	ChEBI
N6-D-Biotinyl-L-lysine	ChEBI
N(6)-D-Biotinyl-L-lysine	ChEBI
(3AS-(3aalpha,4b,6aalpha))-N(6)-(5-(hexahydro-2-oxo-1H-thieno(3,4-D)imidazol-4-yl)-1-oxopentyl)-L-lysine	Generator
(3AS-(3aalpha,4β,6aalpha))-N(6)-(5-(hexahydro-2-oxo-1H-thieno(3,4-D)imidazol-4-yl)-1-oxopentyl)-L-lysine	Generator
H-Lys(biotinyl)-OH	HMDB
N-epsilon-Biotin-L-lysine	HMDB
N6-delta-Biotinyl-L-lysine	HMDB
Ne-biotynyl-L-lysine	HMDB

Chemical Formula

C₁₆H₂₈N₄O₄S

Average Molecular Mass

372.483 g/mol

Monoisotopic Mass

372.183 g/mol

CAS Registry Number

576-19-2

IUPAC Name

(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-2-aminohexanoic acid

Traditional Name

(2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamido}-2-aminohexanoic acid

SMILES

[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2

InChI Identifier

InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1

InChI Key

BAQMYDQNMFBZNA-MNXVOIDGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Imidazolyl carboxylic acid derivative
Medium-chain fatty acid
Heterocyclic fatty acid
Fatty acid
Fatty acyl
Thiolane
2-imidazoline
Amino acid
Isourea
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid
Thioether
Monocarboxylic acid or derivatives
Organic oxide
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Organic oxygen compound
Primary amine
Organic nitrogen compound
Organopnictogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

azabicycloalkane (CHEBI:27870 )
ureas (CHEBI:27870 )
thiabicycloalkane (CHEBI:27870 )
monocarboxylic acid amide (CHEBI:27870 )
non-proteinogenic L-alpha-amino acid (CHEBI:27870 )
L-lysine derivative (CHEBI:27870 )

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	0.17 g/L	ALOGPS
logP	-0.69	ALOGPS
logP	-2.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.24	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	133.55 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	94.66 m³·mol⁻¹	ChemAxon
Polarizability	40.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0035-9633000000-af428e64c7164519343b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9745000000-c60f47e829fe15e1e793	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-0009000000-e021402fd0b719844eb2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-003r-9064000000-5ce2eb2b09d3a1c52ce8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9110000000-d9630fc3192cacdc2fdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05di-0429000000-0bfe49385b5205b2e046	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fc1-3922000000-9e29cfc78fb1faa6e51b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-9500000000-e9574b5d68137a62b679	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-105dd5c3f301cc7dc40e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9437000000-8ea9d972c1d5eeb423e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-6a46fba2d13aba09d4f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-29850915bb5c6d661d6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-1129000000-d0a10775c2694ba6ee3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-7910000000-0d78214d8d0838c98e75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-fc712e350aa1f6640bd7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9133000000-748bb305ae1784021d66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9100000000-e607ed2f383027caf589	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum