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Record Information
Version2.0
Created at2022-09-10 09:10:52 UTC
Updated at2022-09-10 09:10:52 UTC
NP-MRD IDNP0298162
Secondary Accession NumbersNone
Natural Product Identification
Common Name13-{[1-hydroxy-3-methyl-2-(methylamino)pentylidene]amino}-9-(c-hydroxycarbonimidoyloxy)-14-(4-hydroxyphenyl)-12-oxo-1,11-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]pentadeca-2,4,6-triene-10-carboxylic acid
Description13-{[1-Hydroxy-3-methyl-2-(methylamino)pentylidene]amino}-9-(C-hydroxycarbonimidoyloxy)-14-(4-hydroxyphenyl)-12-oxo-1,11-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]Pentadeca-2,4,6-triene-10-carboxylic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 13-{[1-hydroxy-3-methyl-2-(methylamino)pentylidene]amino}-9-(c-hydroxycarbonimidoyloxy)-14-(4-hydroxyphenyl)-12-oxo-1,11-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]pentadeca-2,4,6-triene-10-carboxylic acid is found in Chondromyces crocatus. Based on a literature review very few articles have been published on 13-{[1-hydroxy-3-methyl-2-(methylamino)pentylidene]amino}-9-(C-hydroxycarbonimidoyloxy)-14-(4-hydroxyphenyl)-12-oxo-1,11-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]Pentadeca-2,4,6-triene-10-carboxylic acid.
Structure
Thumb
Synonyms
ValueSource
13-{[1-hydroxy-3-methyl-2-(methylamino)pentylidene]amino}-9-(C-hydroxycarbonimidoyloxy)-14-(4-hydroxyphenyl)-12-oxo-1,11-diazatetracyclo[6.6.1.0,.0,]pentadeca-2,4,6-triene-10-carboxylateGenerator
Chemical FormulaC28H33N5O7
Average Mass551.6000 Da
Monoisotopic Mass551.23800 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC)C(O)=NC1C(N2C3C(C(OC(O)=N)C(N3C1=O)C(O)=O)C1=CC=CC=C21)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C28H33N5O7/c1-4-13(2)19(30-3)24(35)31-20-21(14-9-11-15(34)12-10-14)32-17-8-6-5-7-16(17)18-23(40-28(29)39)22(27(37)38)33(25(18)32)26(20)36/h5-13,18-23,25,30,34H,4H2,1-3H3,(H2,29,39)(H,31,35)(H,37,38)
InChI KeyBTGPHAKJMVXQIM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chondromyces crocatusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCyclic peptides
Alternative Parents
Substituents
  • Cyclic alpha peptide
  • Isoleucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Pyrroloindole
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Indole or derivatives
  • Indole
  • Dialkylarylamine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine carboxylic acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Fatty amide
  • 1,3-diazinane
  • Monocyclic benzene moiety
  • Carbamic acid ester
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Pyrrole
  • Amino acid
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Lactam
  • Carboxamide group
  • Amino acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
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 Compound162902254
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]