Np mrd loader

Record Information
Version2.0
Created at2021-01-05 21:08:35 UTC
Updated at2021-07-15 17:09:00 UTC
NP-MRD IDNP0011460
Secondary Accession NumbersNone
Natural Product Identification
Common NameZeamine I
Provided ByNPAtlasNPAtlas Logo
Description Zeamine I is found in Serratia and Serratia plymuthica. Zeamine I was first documented in 2013 (PMID: 23349809). Based on a literature review very few articles have been published on 4-amino-3-hydroxy-5-methyl-N-(11,19,27,35-tetraamino-3-hydroxytetracontyl)hexanimidic acid (PMID: 25452285).
Structure
Thumb
Synonyms
ValueSource
4-Amino-3-hydroxy-5-methyl-N-(11,19,27,35-tetraamino-3-hydroxytetracontyl)hexanimidateGenerator
Chemical FormulaC47H100N6O3
Average Mass797.3560 Da
Monoisotopic Mass796.78569 Da
IUPAC Name(3R,4R)-4-amino-3-hydroxy-5-methyl-N-[(3R,11S,19R,27R,35R)-11,19,27,35-tetraamino-3-hydroxytetracontyl]hexanamide
Traditional Name(3R,4R)-4-amino-3-hydroxy-5-methyl-N-[(3R,11S,19R,27R,35R)-11,19,27,35-tetraamino-3-hydroxytetracontyl]hexanamide
CAS Registry NumberNot Available
SMILES
CCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(O)CCNC(=O)CC(O)C(N)C(C)C
InChI Identifier
InChI=1S/C47H100N6O3/c1-4-5-18-27-40(48)28-19-10-6-11-20-29-41(49)30-21-12-7-13-22-31-42(50)32-23-14-8-15-24-33-43(51)34-25-16-9-17-26-35-44(54)36-37-53-46(56)38-45(55)47(52)39(2)3/h39-45,47,54-55H,4-38,48-52H2,1-3H3,(H,53,56)
InChI KeyUAOMSZIJNSGZFX-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
SerratiaNPAtlas
Serratia plymuthicaLOTUS Database
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
logP6.38ALOGPS
logP9.07ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)14.31ChemAxon
pKa (Strongest Basic)11.08ChemAxon
Physiological Charge5ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area199.66 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity241.24 m³·mol⁻¹ChemAxon
Polarizability103.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA024819
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101896924
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Masschelein J, Mattheus W, Gao LJ, Moons P, Van Houdt R, Uytterhoeven B, Lamberigts C, Lescrinier E, Rozenski J, Herdewijn P, Aertsen A, Michiels C, Lavigne R: A PKS/NRPS/FAS hybrid gene cluster from Serratia plymuthica RVH1 encoding the biosynthesis of three broad spectrum, zeamine-related antibiotics. PLoS One. 2013;8(1):e54143. doi: 10.1371/journal.pone.0054143. Epub 2013 Jan 17. [PubMed:23349809 ]
  2. Masschelein J, Clauwers C, Stalmans K, Nuyts K, De Borggraeve W, Briers Y, Aertsen A, Michiels CW, Lavigne R: The zeamine antibiotics affect the integrity of bacterial membranes. Appl Environ Microbiol. 2015 Feb;81(3):1139-46. doi: 10.1128/AEM.03146-14. Epub 2014 Dec 1. [PubMed:25452285 ]