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Record Information
Version1.0
Created at2021-01-05 19:54:27 UTC
Updated at2021-07-15 17:05:52 UTC
NP-MRD IDNP0010359
Secondary Accession NumbersNone
Natural Product Identification
Common NameAbenquine B2
Provided ByNPAtlasNPAtlas Logo
Description Abenquine B2 is found in Streptomyces sp. It was first documented in 2011 (PMID: 21952099). Based on a literature review very few articles have been published on Abenquine B2.
Structure
Data?1621576317
Synonyms
ValueSource
(2S)-2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoateGenerator
Chemical FormulaC14H18N2O5
Average Mass294.3070 Da
Monoisotopic Mass294.12157 Da
IUPAC Name(2S,3R)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-methylpentanoic acid
Traditional Name(2S,3R)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)[C@H](NC1=CC(=O)C(NC(C)=O)=CC1=O)C(O)=O
InChI Identifier
InChI=1S/C14H18N2O5/c1-4-7(2)13(14(20)21)16-10-6-11(18)9(5-12(10)19)15-8(3)17/h5-7,13,16H,4H2,1-3H3,(H,15,17)(H,20,21)/t7?,13-/m0/s1
InChI KeyHONBKAYKRFUJAC-GRSHUZJTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP1.16ALOGPS
logP0.34ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area112.57 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity76.67 m³·mol⁻¹ChemAxon
Polarizability29.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA006482
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440164
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56834468
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Schulz D, Beese P, Ohlendorf B, Erhard A, Zinecker H, Dorador C, Imhoff JF: Abenquines A-D: aminoquinone derivatives produced by Streptomyces sp. strain DB634. J Antibiot (Tokyo). 2011 Dec;64(12):763-8. doi: 10.1038/ja.2011.87. Epub 2011 Sep 28. [PubMed:21952099 ]