Np mrd loader

Record Information
Version2.0
Created at2021-01-05 22:39:13 UTC
Updated at2021-07-15 17:13:54 UTC
NP-MRD IDNP0013220
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlterochromide B'
Provided ByNPAtlasNPAtlas Logo
Description Alterochromide B' is found in Pseudoalteromonas and Pseudoalteromonas piscicida. Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E)-11-(4-hydroxyphenyl)-N-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-tetrahydroxy-6,9-bis[(C-hydroxycarbonimidoyl)methyl]-16-methyl-3-(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]undeca-2,4,6,8,10-pentaenimidic acid.
Structure
Thumb
Synonyms
ValueSource
(2E,4E,6E,8E,10E)-11-(4-Hydroxyphenyl)-N-[(3S,6S,9S,12S,15S,16R)-5,8,11,14-tetrahydroxy-6,9-bis[(C-hydroxycarbonimidoyl)methyl]-16-methyl-3-(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]undeca-2,4,6,8,10-pentaenimidateGenerator
Chemical FormulaC40H53N7O10
Average Mass791.9030 Da
Monoisotopic Mass791.38539 Da
IUPAC Name(2E,4E,6E,8E,10E)-N-[(6S,9S,12S,15S,16R)-6,9-bis(carbamoylmethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide
Traditional Name(2E,4E,6E,8E,10E)-N-[(6S,9S,12S,15S,16R)-6,9-bis(carbamoylmethyl)-12-isopropyl-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C=C\C=C\C=C\C=C\C=C\C2=CC=C(O)C=C2)[C@@H](C)OC1=O)C(C)C
InChI Identifier
InChI=1S/C40H53N7O10/c1-23(2)20-30-40(56)57-25(5)35(46-33(51)15-13-11-9-7-6-8-10-12-14-26-16-18-27(48)19-17-26)39(55)47-34(24(3)4)38(54)44-29(22-32(42)50)36(52)43-28(21-31(41)49)37(53)45-30/h6-19,23-25,28-30,34-35,48H,20-22H2,1-5H3,(H2,41,49)(H2,42,50)(H,43,52)(H,44,54)(H,45,53)(H,46,51)(H,47,55)/b7-6+,10-8+,11-9+,14-12+,15-13+/t25-,28+,29+,30+,34+,35+/m1/s1
InChI KeyQXFREDMSNUKBFB-ZRODPMGZSA-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
PseudoalteromonasNPAtlas
Pseudoalteromonas piscicidaLOTUS 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
logP2.75ALOGPS
logP0.54ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)9.44ChemAxon
pKa (Strongest Basic)-0.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area278.21 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity213.66 m³·mol⁻¹ChemAxon
Polarizability86.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA020104
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442812
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588684
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References