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Record Information
Version2.0
Created at2021-01-05 21:35:57 UTC
Updated at2021-07-15 17:10:53 UTC
NP-MRD IDNP0012119
Secondary Accession NumbersNone
Natural Product Identification
Common NameAeruginosin NOL3
Provided ByNPAtlasNPAtlas Logo
Description Aeruginosin NOL3 is found in Nodularia spumigena AV1. Based on a literature review very few articles have been published on Aeruginosin NOL3.
Structure
Thumb
Synonyms
ValueSource
(2S,3AS,7as)-N-(5-carbamimidamido-1-hydroxypentan-2-yl)-6-hydroxy-1-[(2S)-2-[(1-hydroxyhexylidene)amino]-3-(4-hydroxyphenyl)propanoyl]-octahydro-1H-indole-2-carboximidateGenerator
Chemical FormulaC30H48N6O6
Average Mass588.7500 Da
Monoisotopic Mass588.36353 Da
IUPAC Name(2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydro-1H-indole-2-carboxamide
Traditional Name(2S,3aS,6S,7aS)-N-[(2S)-5-[(diaminomethylidene)amino]-1-hydroxypentan-2-yl]-1-[(2S)-2-hexanamido-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-octahydroindole-2-carboxamide
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1[C@H]2CC(O)CC[C@H]2C[C@H]1C(=O)NC(CO)CCCN=C(N)N
InChI Identifier
InChI=1S/C30H48N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,20-21,23-26,37-39H,2-7,10,13-18H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26-/m0/s1
InChI KeyKVEGLZCDCVSBQX-ZHYXHTNASA-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
Nodularia spumigena AV1NPAtlas
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
logP1.03ALOGPS
logP-0.11ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)11.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.6 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity158.36 m³·mol⁻¹ChemAxon
Polarizability65.64 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027420
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 Compound146683747
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References