CARRAGEENAN, POTASSIUM SALT OF (CHEM005020)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:57:20 UTC
Update Date2016-11-09 01:09:28 UTC
Accession NumberCHEM005020
Identification
Common NameCARRAGEENAN, POTASSIUM SALT OF
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S,3R)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanimidateGenerator
Chemical FormulaC15H33N5O4
Average Molecular Mass347.454 g/mol
Monoisotopic Mass347.253 g/mol
CAS Registry Number64366-24-1
IUPAC Name(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanamide
Traditional Name(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(N)(N)O
InChI IdentifierInChI=1S/C15H33N5O4/c1-7(2)6-10(15(17,18)24)19-14(23)12(9(5)21)20-13(22)11(16)8(3)4/h7-12,21,24H,6,16-18H2,1-5H3,(H,19,23)(H,20,22)/t9-,10+,11+,12+/m1/s1
InChI KeyHKKMJRVJHORDJQ-RHYQMDGZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Fatty acyl
  • N-acyl-amine
  • Fatty amide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Orthocarboxylic acid derivative
  • Carboxamide group
  • Amino acid or derivatives
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.26 g/LALOGPS
logP-1ALOGPS
logP-1.4ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)11.83ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area176.72 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity90.55 m³·mol⁻¹ChemAxon
Polarizability37.69 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-007k-4549000000-6cac9f3e61522b4c6b38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9631000000-ed012422c17cd865d996Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-9300000000-409453b68d348c7a1cf1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0459000000-6a959cd2fd0f56f811faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pba-5965000000-fc284b55ebf4f40754b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-be9505b77b38f123d85bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0009000000-9eefdd18e19456ca96f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ea-8497000000-7da7d647df686b08f7cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9720000000-eb8cbfd5b3042f32423eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0119000000-3aa36aa6281c6c157834Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-8915000000-006713334748e4bbe988Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btd-9610000000-7b66ece1847d312101ddSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303208
FooDB IDFDB009104
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID59696775
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available