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Record Information
Version1.0
Created at2021-01-06 08:15:11 UTC
Updated at2021-07-15 17:40:55 UTC
NP-MRD IDNP0023134
Secondary Accession NumbersNone
Natural Product Identification
Common NameEnterocin A
Provided ByNPAtlasNPAtlas Logo
Description Enterocin A is found in Enterococcus faecium. It was first documented in 1996 (PMID: 8633865). Based on a literature review very few articles have been published on Enterocin A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC49H70N14O16
Average Mass1111.1810 Da
Monoisotopic Mass1110.50942 Da
IUPAC Name6-amino-2-{2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2R,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]acetamido}-N-[(1S)-1-({1-[({[(2S)-1-carbamoyl-3-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]hexanamide
Traditional Name6-amino-2-{2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2R,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanamido]-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]acetamido}-N-[(1S)-1-({1-[({[(2S)-1-carbamoyl-3-oxopropan-2-yl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]hexanamide
CAS Registry NumberNot Available
SMILES
CC(O)C(N)C(=O)NC(C(C)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CO)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)NC(CC(N)=O)C=O
InChI Identifier
InChI=1S/C49H70N14O16/c1-25(66)41(52)48(78)63-42(26(2)67)49(79)61-36(17-29-19-53-24-56-29)47(77)62-37(23-65)44(74)55-21-40(72)58-33(5-3-4-14-50)45(75)60-35(16-28-8-12-32(69)13-9-28)46(76)59-34(15-27-6-10-31(68)11-7-27)43(73)54-20-39(71)57-30(22-64)18-38(51)70/h6-13,19,22,24-26,30,33-37,41-42,65-69H,3-5,14-18,20-21,23,50,52H2,1-2H3,(H2,51,70)(H,53,56)(H,54,73)(H,55,74)(H,57,71)(H,58,72)(H,59,76)(H,60,75)(H,61,79)(H,62,77)(H,63,78)
InChI KeyUDJYWZUEIHCKKJ-UHFFFAOYSA-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
Enterococcus faeciumNPAtlas
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
logP-1.5ALOGPS
logP-9.8ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.17ChemAxon
pKa (Strongest Basic)10.32ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area503.93 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity275.66 m³·mol⁻¹ChemAxon
Polarizability111.63 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA015771
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444864
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587481
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Aymerich T, Holo H, Havarstein LS, Hugas M, Garriga M, Nes IF: Biochemical and genetic characterization of enterocin A from Enterococcus faecium, a new antilisterial bacteriocin in the pediocin family of bacteriocins. Appl Environ Microbiol. 1996 May;62(5):1676-82. doi: 10.1128/AEM.62.5.1676-1682.1996. [PubMed:8633865 ]