Bovine Metabolome Database: Showing metabocard for Bicine (BMDB0011727)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:23:36 UTC

Update Date

2020-05-11 20:49:37 UTC

BMDB ID

BMDB0011727

Secondary Accession Numbers

BMDB11727

Metabolite Identification

Common Name

Bicine

Description

Bicine, also known as bicine buffer, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on Bicine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bicine buffer	ChEBI
Bicene	HMDB
Bis(2-hydroxyethyl)glycine	HMDB
Diethanol glycine	HMDB
Diethylolglycine	HMDB
Dihydroxyethylglycine	HMDB
N,N-(2-Dihydroxyethyl)glycine	HMDB
N,N-(2-Hydroxyethyl)glycine	HMDB
N,N-Bis(2-hydroxyethyl)-glycine	HMDB
N,N-Bis(2-hydroxyethyl)glycine	HMDB
N,N-Bis(2-hydroxyethyl)glycine]	HMDB
N,N-Bis(beta-hydroxyethyl)glycine	HMDB
N,N-Bis(hydroxyethyl)glycine	HMDB
N,N-Di(2-hydroxyethyl)glycine	HMDB
N,N-Dihydroxyethyl glycine	HMDB
N,N-Dihydroxyethylglycine	HMDB
N,N-Bis(2-hydroxyethyl)glycine, monosodium salt	MeSH, HMDB
N,N-Bis(2-hydroxyethyl)glycine, sodium salt	MeSH, HMDB
[Bis(2-hydroxyethyl)ammonio]acetic acid	Generator, HMDB
BICINE	MeSH

Chemical Formula

C₆H₁₃NO₄

Average Molecular Weight

163.1717

Monoisotopic Molecular Weight

163.084457909

IUPAC Name

2-[bis(2-hydroxyethyl)amino]acetic acid

Traditional Name

bicine

CAS Registry Number

150-25-4

SMILES

OCCN(CCO)CC(O)=O

InChI Identifier

InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

InChI Key

FSVCELGFZIQNCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
1,2-aminoalcohol
Amino acid
Tertiary aliphatic amine
Tertiary amine
Alkanolamine
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Organopnictogen compound
Organic oxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

bicine (CHEBI:40957 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-4.4	ChemAxon
logS	0.05	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	7.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	38.66 m³·mol⁻¹	ChemAxon
Polarizability	16.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-0590000000-0b4a6e303ad0b7aa8811	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fb9-0950000000-13cea6f57c5544417311	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-0590000000-0b4a6e303ad0b7aa8811	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fb9-0950000000-13cea6f57c5544417311	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-9600000000-86746b520966dd484805	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0200-8493000000-3d4f043062d0b8998353	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0532-9300000000-c414ce9e031fa10ef448	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-a2a8a71f1aaaa7d9405b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-066r-9600000000-37e2b06b6659474065bf	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1900000000-b829ead218a786ca2741	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9000000000-a3609ecf6bceb64470b3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-e8af1a0dec1ad3f74732	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-0900000000-385f63e584e8574b09e6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3900000000-2d0c20b213970b82d046	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fk9-9300000000-588050ec6a52f9fe8805	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-cc0d32efa68c17b83343	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-fad830e28914ea85bdbf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-db7eee00ece01cf87949	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fu-0900000000-8ed63f160e4db29ab5c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-74e195c2ad7f60dbae15	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-dc89b1df42cb0d7caf8d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-0900000000-45e73dc2537b1418a63d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0v6s-2900000000-1019e45817f15fa6066a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9000000000-5f4427e1794afe720f19	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer