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Record Information
Version1.0
Created at2022-09-05 22:40:44 UTC
Updated at2022-09-05 22:40:44 UTC
NP-MRD IDNP0221173
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(2s,4s,5r,6s)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-(methylamino)oxan-2-yl]acetic acid
DescriptionAmbruticin VS-4 belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. [(2s,4s,5r,6s)-6-[(1e)-2-[(1s,2s,3r)-2-[(1e,3r,4e)-5-[(2r,6r)-6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl]-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl]ethenyl]-5-hydroxy-4-(methylamino)oxan-2-yl]acetic acid is found in Sorangium cellulosum. Based on a literature review very few articles have been published on Ambruticin VS-4.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H45NO5
Average Mass487.6810 Da
Monoisotopic Mass487.32977 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC[C@H]1O[C@H](CC=C1C)C(\C)=C\[C@H](C)\C=C\[C@H]1[C@@H](C)[C@@H]1\C=C\[C@@H]1O[C@H](CC(O)=O)C[C@H](NC)[C@H]1O
InChI Identifier
InChI=1S/C29H45NO5/c1-7-25-18(3)9-12-26(35-25)19(4)14-17(2)8-10-22-20(5)23(22)11-13-27-29(33)24(30-6)15-21(34-27)16-28(31)32/h8-11,13-14,17,20-27,29-30,33H,7,12,15-16H2,1-6H3,(H,31,32)/b10-8+,13-11+,19-14+/t17-,20-,21+,22+,23+,24+,25-,26-,27+,29-/m1/s1
InChI KeyYELQROVKNIJYSH-AVZPPWFKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sorangium cellulosumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDelta amino acids and derivatives
Alternative Parents
Substituents
  • Delta amino acid or derivatives
  • C-glycosyl compound
  • Glycosyl compound
  • Monosaccharide
  • Oxane
  • Pyran
  • 1,2-aminoalcohol
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Dialkyl ether
  • Secondary aliphatic amine
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Amine
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot 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
logP1.68ChemAxon
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)9.87ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Rotatable Bond Count10ChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10150313
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11976966
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]