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Showing Compound Carrageenan, potassium salt of (FDB009104)

Record Information
Version1.0
Creation date2010-04-08 22:08:25 UTC
Update date2018-05-28 23:21:22 UTC
Primary IDFDB009104
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCarrageenan, potassium salt of
Description(2S,3R)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanimidic acid 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. Based on a literature review very few articles have been published on (2S,3R)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanimidic acid.
CAS Number64366-24-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H33N5O4
IUPAC name(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanamide
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
Isomeric 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
Average Molecular Weight347.4536
Monoisotopic Molecular Weight347.253254569
Classification
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
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-007k-4549000000-6cac9f3e61522b4c6b382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9631000000-ed012422c17cd865d9962016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-9300000000-409453b68d348c7a1cf12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0459000000-6a959cd2fd0f56f811fa2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pba-5965000000-fc284b55ebf4f40754b22016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9300000000-be9505b77b38f123d85b2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0009000000-9eefdd18e19456ca96f42021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ea-8497000000-7da7d647df686b08f7cb2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9720000000-eb8cbfd5b3042f32423e2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0119000000-3aa36aa6281c6c1578342021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-8915000000-006713334748e4bbe9882021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btd-9610000000-7b66ece1847d312101dd2021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24778474
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID538
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference