Record Information
Version1.0
Creation date2010-04-08 22:10:30 UTC
Update date2018-05-29 01:02:50 UTC
Primary IDFDB013063
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSakacin A
DescriptionSakacin A, also known as curvacin a, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Sakacin A.
CAS Number145266-47-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.45 g/LALOGPS
logP-0.14ALOGPS
logP-3.5ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)8.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity72.57 m³·mol⁻¹ChemAxon
Polarizability29.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H24N4O4
IUPAC name3-amino-3-[(1-{[tert-butyl(methyl)carbamoyl]amino}ethyl)carbamoyl]propanoic acid
InChI IdentifierInChI=1S/C12H24N4O4/c1-7(14-10(19)8(13)6-9(17)18)15-11(20)16(5)12(2,3)4/h7-8H,6,13H2,1-5H3,(H,14,19)(H,15,20)(H,17,18)
InChI KeyACQJWVPNGVNRCD-UHFFFAOYSA-N
Isomeric SMILESCC(NC(=O)C(N)CC(O)=O)NC(=O)N(C)C(C)(C)C
Average Molecular Weight288.3434
Monoisotopic Molecular Weight288.179755276
Classification
Description Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAspartic acid and derivatives
Alternative Parents
Substituents
  • Aspartic acid or derivatives
  • Alpha-amino acid amide
  • Branched fatty acid
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Carboxamide group
  • Amino acid
  • Urea
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSakacin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9210000000-d4b5ed693eafa45dcc0aSpectrum
Predicted GC-MSSakacin A, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-6912000000-c3f7131a171a9ab0f3f7Spectrum
Predicted GC-MSSakacin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSSakacin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-4950000000-eaea8446b666bd6a5c732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-8900000000-121236b21064e71e51d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9100000000-60d09b4be69e3779e5c82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3590000000-818e3845f81eb8d844212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-6690000000-c54159e2f1cdb4adb6162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9400000000-2063333297871d85f0162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05a9-0690000000-02c61e092e844d215a872021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-2890000000-3ec43f809a089768bb682021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bti-9600000000-17de3e8fbd62eb0a1e212021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0390000000-b15b3f654ebf8729db972021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059i-6920000000-92d6cba34798ffd63e6f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-9500000000-f5d99efedd5aa08b1d3e2021-09-24View Spectrum
NMRNot Available
ChemSpider ID338725
ChEMBL IDCHEMBL1970519
KEGG Compound IDNot Available
Pubchem Compound ID382302
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34554
CRC / DFC (Dictionary of Food Compounds) IDHNL24-W:HOB67-U
EAFUS IDNot Available
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
Showing 0 to 0 of 0 entries
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