Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Record Information
Version1.0
Created at2021-01-05 21:08:05 UTC
Updated at2021-07-15 17:08:57 UTC
NP-MRD IDNP0011446
Secondary Accession NumbersNone
Natural Product Identification
Common NameGobichelin B
Provided ByNPAtlasNPAtlas Logo
Description Gobichelin B is found in Streptomyces sp. NRRL F-4415. It was first documented in 2013 (PMID: 23336063). Based on a literature review very few articles have been published on Gobichelin B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H43N9O10
Average Mass689.7270 Da
Monoisotopic Mass689.31329 Da
IUPAC Name(2R)-6-amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2-hydroxyphenyl)formamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamide
Traditional Name(2R)-6-amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2-hydroxyphenyl)formamido]propanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamide
CAS Registry NumberNot Available
SMILES
NCCCC[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)C1=CC=CC=C1O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O
InChI Identifier
InChI=1S/C30H43N9O10/c31-10-4-3-7-19(26(44)38-23(15-41)28(46)35-20-8-5-11-39(49)30(20)48)34-27(45)21(12-17-13-32-16-33-17)36-29(47)22(14-40)37-25(43)18-6-1-2-9-24(18)42/h1-2,6,9,13,16,19-23,40-42,49H,3-5,7-8,10-12,14-15,31H2,(H,32,33)(H,34,45)(H,35,46)(H,36,47)(H,37,43)(H,38,44)/t19-,20+,21+,22+,23+/m1/s1
InChI KeyJIICBHNPXOJWNK-QCBQRGATSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Streptomyces sp. NRRL F-4415
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-5.5ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)7.94ChemAxon
pKa (Strongest Basic)10.19ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area301.43 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity171.02 m³·mol⁻¹ChemAxon
Polarizability69.86 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59702145
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102107335
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Chen Y, Unger M, Ntai I, McClure RA, Albright JC, Thomson RJ, Kelleher NL: Gobichelin A and B: Mixed-Ligand Siderophores Discovered Using Proteomics. Medchemcomm. 2013 Jan 1;4(1):233-238. doi: 10.1039/C2MD20232H. Epub 2012 Sep 24. [PubMed:23336063 ]