Np mrd loader

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Record Information
Version1.0
Created at2009-03-18 09:33:52 UTC
Updated at2024-05-26 00:06:25 UTC
NP-MRD IDNP0000129
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Acetylvaline
DescriptionN-Acetylvaline (CAS: 3067-19-4) Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from a reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Acetylvaline is a derivative of valine, which is a branched-chain essential amino acid involved in carbohydrate metabolism. Valine deficiency is marked by neurological defects in the brain. Valine has also been established as a useful supplemental therapy to the ailing liver.
Structure
Thumb
Synonyms
ValueSource
(2S)-2-Acetamido-3-methylbutanoic acidChEBI
(2S)-2-Acetamido-3-methylbutanoateGenerator
N-Acetylvaline, (L)-isomerHMDB
N-Acetyl-DL-valineHMDB
N-Acetylvaline, (D)-isomerHMDB
Acetyl-valHMDB
N-Acetyl-D,L-valineHMDB
(S)-2-Acetamido-3-methylbutanoic acidHMDB
2-Acetamido-3-methylbutanoic acidHMDB
AcetylvalineHMDB
L-N-AcetylvalineHMDB
N-Acetyl-L-valineHMDB
N-AcetylvalineChEBI
Chemical FormulaC7H13NO3
Average Mass159.1830 Da
Monoisotopic Mass159.08954 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number3067-19-4
SMILESNot Available
InChI Identifier
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)
InChI KeyIHYJTAOFMMMOPX-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, D2O, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-24View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, D2O, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-24View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, D2O, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-24View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-24View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-24View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600, D2O, simulated)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-05-24View Spectrum
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchos
Anatidae
Anser anser
Bison bison
Bos taurus
Bos taurus X Bison bison
Bubalus bubalis
Capra aegagrus hircus
Cervidae
Cervus canadensis
Columba
Columbidae
Dromaius novaehollandiae
Equus caballus
Gallus gallus
Lagopus muta
Leporidae
Lepus timidus
Melanitta fusca
Meleagris gallopavo
Numida meleagris
Odocoileus
Oryctolagus
Ovis aries
Phasianidae
Phasianus colchicus
Struthio camelus
Sus scrofa
Sus scrofa domestica
Chemical Taxonomy
Description Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine 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 ParentValine and derivatives
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Valine or derivatives
  • N-acyl-l-alpha-amino acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility37.1 at 25 °CNot Available
LogP0.30Meylan, W. M., & Howard, P. H. (1995). Atom/fragment contribution method for estimating octanol-water partition coefficients. Journal of pharmaceutical sciences, 84(1), 83-92.
Predicted PropertiesNot Available
HMDB IDHMDB0011757
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028427
KNApSAcK IDNot Available
Chemspider ID60154
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66789
PDB IDNot Available
ChEBI ID21565
Good Scents IDNot Available
References
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]