Showing metabocard for Spermic acid 2 (BMDB0096019)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:52 UTC
Update Date2020-04-22 18:55:33 UTC
BMDB IDBMDB0096019
Secondary Accession Numbers
  • BMDB96019
Metabolite Identification
Common NameSpermic acid 2
DescriptionSpermic acid 2, also known as spermate 2, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on Spermic acid 2.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Spermate 2Generator
1,4-Butanediamine-N,n'-dipropanoateHMDB
1,4-Butanediamine-N,n'-dipropanoic acidHMDB
ASpAHMDB
N,N'-bis(2-carboxyethyl)-1,4-diaminobutaneHMDB, MeSH
Tetramethylenediamine-N,n'-dipropionateHMDB
Tetramethylenediamine-N,n'-dipropionic acidHMDB
3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoateGenerator
Spermic acidMeSH
Chemical FormulaC10H20N2O4
Average Molecular Weight232.2768
Monoisotopic Molecular Weight232.142307138
IUPAC Name3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid
Traditional Name3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCNCCCCNCCC(O)=O
InChI Identifier
InChI=1S/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16)
InChI KeyDGMOQCHIPOPXEK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Secondary amine
  • Amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.5ALOGPS
logP-5.5ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)10.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area98.66 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity58.5 m³·mol⁻¹ChemAxon
Polarizability25.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013075
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029284
KNApSAcK IDNot Available
Chemspider ID146146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound167029
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available