Showing metabocard for Ciliatine (BMDB0011747)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:23:57 UTC
Update Date2020-05-05 18:40:35 UTC
BMDB IDBMDB0011747
Secondary Accession Numbers
  • BMDB11747
Metabolite Identification
Common NameCiliatine
DescriptionCiliatine 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
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Aminoethane)phosphonic acidChEBI
(2-Aminoethyl)phosphonateChEBI
2-AminoethylphosphonateChEBI
Aminoethylphosphonic acidChEBI
beta-Aminoethylphosphonic acidChEBI
PhosphonoethylamineChEBI
(2-Aminoethane)phosphonateGenerator
(2-Aminoethyl)phosphonic acidGenerator
2-Aminoethylphosphonic acidGenerator
AminoethylphosphonateGenerator
b-AminoethylphosphonateGenerator
b-Aminoethylphosphonic acidGenerator
beta-AminoethylphosphonateGenerator
Β-aminoethylphosphonateGenerator
Β-aminoethylphosphonic acidGenerator
2 Aminoethylphosphonic acidMeSH, HMDB
Acid, 2-aminoethylphosphonicMeSH, HMDB
Acid, aminoethylphosphonicMeSH, HMDB
CiliatineChEBI
Chemical FormulaC2H8NO3P
Average Molecular Weight125.0636
Monoisotopic Molecular Weight125.024179639
IUPAC Name(2-aminoethyl)phosphonic acid
Traditional Nameciliatine
CAS Registry Number2041-14-7
SMILES
NCCP(O)(O)=O
InChI Identifier
InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
InChI KeyQQVDJLLNRSOCEL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.6ALOGPS
logP-3.2ChemAxon
logS-0.55ALOGPS
pKa (Strongest Acidic)1.53ChemAxon
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.25 m³·mol⁻¹ChemAxon
Polarizability10.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0011747
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028420
KNApSAcK IDC00025209
Chemspider ID332
KEGG Compound IDC03557
BioCyc IDCPD-1106
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound339
PDB IDP7I
ChEBI ID15573
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available