| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 04:28:20 UTC |
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| Updated at | 2022-09-06 04:28:20 UTC |
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| NP-MRD ID | NP0225679 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(sec-butyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-(1h-indol-3-yl)propanoic acid |
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| Description | Ferintoic acid B, also known as ferintoate b, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on ferintoic acid B. |
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| Structure | CCC(C)[C@@H]1N=C(O)[C@@H](CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C1O)N=C(O)NC(CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C47H60N8O9/c1-5-28(2)40-44(60)50-37(23-20-30-18-21-33(56)22-19-30)45(61)55(4)29(3)41(57)51-38(25-31-13-7-6-8-14-31)42(58)48-24-12-11-17-36(43(59)54-40)52-47(64)53-39(46(62)63)26-32-27-49-35-16-10-9-15-34(32)35/h6-10,13-16,18-19,21-22,27-29,36-40,49,56H,5,11-12,17,20,23-26H2,1-4H3,(H,48,58)(H,50,60)(H,51,57)(H,54,59)(H,62,63)(H2,52,53,64)/t28?,29-,36+,37-,38-,39?,40-/m0/s1 |
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| Synonyms | | Value | Source |
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| Ferintoate b | Generator |
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| Chemical Formula | C47H60N8O9 |
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| Average Mass | 881.0440 Da |
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| Monoisotopic Mass | 880.44833 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)[C@@H]1N=C(O)[C@@H](CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C1O)N=C(O)NC(CC1=CNC2=CC=CC=C12)C(O)=O |
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| InChI Identifier | InChI=1S/C47H60N8O9/c1-5-28(2)40-44(60)50-37(23-20-30-18-21-33(56)22-19-30)45(61)55(4)29(3)41(57)51-38(25-31-13-7-6-8-14-31)42(58)48-24-12-11-17-36(43(59)54-40)52-47(64)53-39(46(62)63)26-32-27-49-35-16-10-9-15-34(32)35/h6-10,13-16,18-19,21-22,27-29,36-40,49,56H,5,11-12,17,20,23-26H2,1-4H3,(H,48,58)(H,50,60)(H,51,57)(H,54,59)(H,62,63)(H2,52,53,64)/t28?,29-,36+,37-,38-,39?,40-/m0/s1 |
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| InChI Key | RZGOIGKRVXBOMH-KTJCIETHSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Oligopeptides |
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| Alternative Parents | |
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| Substituents | - Alpha-oligopeptide
- Macrolactam
- N-carbamoyl-alpha-amino acid
- N-carbamoyl-alpha-amino acid or derivatives
- Indolyl carboxylic acid derivative
- Alpha-amino acid or derivatives
- 3-alkylindole
- Indole
- Indole or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Substituted pyrrole
- Benzenoid
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Pyrrole
- Heteroaromatic compound
- Urea
- Secondary carboxylic acid amide
- Carbonic acid derivative
- Carboxamide group
- Lactam
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organooxygen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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