Bovine Metabolome Database: Showing metabocard for Ciliatine (BMDB0011747)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:23:57 UTC

Update Date

2020-05-05 18:40:35 UTC

BMDB ID

BMDB0011747

Secondary Accession Numbers

BMDB11747

Metabolite Identification

Common Name

Ciliatine

Description

Ciliatine belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Ciliatine exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Ciliatine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Aminoethane)phosphonic acid	ChEBI
(2-Aminoethyl)phosphonate	ChEBI
2-Aminoethylphosphonate	ChEBI
Aminoethylphosphonic acid	ChEBI
beta-Aminoethylphosphonic acid	ChEBI
Phosphonoethylamine	ChEBI
(2-Aminoethane)phosphonate	Generator
(2-Aminoethyl)phosphonic acid	Generator
2-Aminoethylphosphonic acid	Generator
Aminoethylphosphonate	Generator
b-Aminoethylphosphonate	Generator
b-Aminoethylphosphonic acid	Generator
beta-Aminoethylphosphonate	Generator
Β-aminoethylphosphonate	Generator
Β-aminoethylphosphonic acid	Generator
2 Aminoethylphosphonic acid	MeSH, HMDB
Acid, 2-aminoethylphosphonic	MeSH, HMDB
Acid, aminoethylphosphonic	MeSH, HMDB
Ciliatine	ChEBI

Chemical Formula

C₂H₈NO₃P

Average Molecular Weight

125.0636

Monoisotopic Molecular Weight

125.024179639

IUPAC Name

(2-aminoethyl)phosphonic acid

Traditional Name

ciliatine

CAS Registry Number

2041-14-7

SMILES

NCCP(O)(O)=O

InChI Identifier

InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

InChI Key

QQVDJLLNRSOCEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Organic phosphonic acids

Direct Parent

Organic phosphonic acids

Alternative Parents

Substituents

Organophosphonic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organophosphorus compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphonic acids (CHEBI:15573 )
primary amino compound (CHEBI:15573 )

Ontology

Status

Detected 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	-3.2	ChemAxon
logS	-0.55	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	10.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	25.25 m³·mol⁻¹	ChemAxon
Polarizability	10.24 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 - GC-EI-TOF (Non-derivatized)	splash10-006t-1924000000-019eec9c61c5bc5c61b9	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00dj-0922000000-cce918d3513acc54cfd9	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0925000000-33d0962b998ca015cc0f	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9713000000-3e5f50b6ad9d0fc672b0	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0072-1923000000-67c4f0ed62b8761bc867	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-006t-1924000000-019eec9c61c5bc5c61b9	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00dj-0922000000-cce918d3513acc54cfd9	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0925000000-33d0962b998ca015cc0f	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9713000000-3e5f50b6ad9d0fc672b0	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0072-1923000000-67c4f0ed62b8761bc867	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9100000000-621d24f7e705ad326a31	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
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 - LC-ESI-QQ , negative	splash10-00di-0900000000-418cac1976f90b459fa3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00b9-9700000000-2b4b634c649db8149168	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-9b1acfd3ef6529663c21	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-3aeb1ed81c1ead34c5c0	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-491faad42a589708f2d7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-00fr-6900000000-8b83cfaae8c27c409d02	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-00fr-5900000000-71241086c94c831eda97	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-0900000000-7ed849ba1ca308855560	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-2900000000-2358a14673517ff9fa21	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0532-9200000000-f968f3259dabab10712e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0032-9000000000-153acff46a55aa042cec	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01qa-9000000000-8bb308bfbd03622244dd	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-004i-0900000000-dea2b4c4beef393023b8	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-0900000000-cce9462095702cb8261f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-94ecbb60c4901f7bfa94	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-f02f836b39df9e7b553e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-003r-9100000000-8a163c5474827425d2cd	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-9000000000-291404547a199e4d683b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00fr-5900000000-1d0119c8e65eab87c6d9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-1900000000-a762b2d646ad34fa7ff3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7i-7900000000-74a390b542f970a987e0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05r3-9300000000-6e6091891ba2bb750a87	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2900000000-02ba7fc73fd99269286c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0729-9700000000-507a55447958c097ca03	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4462b12a8d5f305bbbe0	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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Liver
Mammary Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details