Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 12:44:38 UTC |
---|
Updated at | 2022-09-03 12:44:38 UTC |
---|
NP-MRD ID | NP0175317 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3,4,5-trihydroxy-6-{[1,3,4,5-tetrahydroxy-1-(4-hydroxy-2-imino-1h-pteridin-6-yl)pentan-2-yl]oxy}oxane-2-carboxylic acid |
---|
Description | 3,4,5-Trihydroxy-6-{[1,3,4,5-tetrahydroxy-1-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)pentan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. 3,4,5-Trihydroxy-6-{[1,3,4,5-tetrahydroxy-1-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)pentan-2-yl]oxy}oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | NC1=NC2=NC=C(N=C2C(=O)N1)C(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C(O)CO InChI=1S/C17H23N5O12/c18-17-21-13-5(14(30)22-17)20-3(1-19-13)6(25)11(7(26)4(24)2-23)33-16-10(29)8(27)9(28)12(34-16)15(31)32/h1,4,6-12,16,23-29H,2H2,(H,31,32)(H3,18,19,21,22,30) |
---|
Synonyms | Value | Source |
---|
3,4,5-Trihydroxy-6-{[1,3,4,5-tetrahydroxy-1-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)pentan-2-yl]oxy}oxane-2-carboxylate | Generator |
|
---|
Chemical Formula | C17H23N5O12 |
---|
Average Mass | 489.3940 Da |
---|
Monoisotopic Mass | 489.13432 Da |
---|
IUPAC Name | 6-{[1-(2-amino-4-oxo-3,4-dihydropteridin-6-yl)-1,3,4,5-tetrahydroxypentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
---|
Traditional Name | 6-{[1-(2-amino-4-oxo-3H-pteridin-6-yl)-1,3,4,5-tetrahydroxypentan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | NC1=NC2=NC=C(N=C2C(=O)N1)C(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C(O)CO |
---|
InChI Identifier | InChI=1S/C17H23N5O12/c18-17-21-13-5(14(30)22-17)20-3(1-19-13)6(25)11(7(26)4(24)2-23)33-16-10(29)8(27)9(28)12(34-16)15(31)32/h1,4,6-12,16,23-29H,2H2,(H,31,32)(H3,18,19,21,22,30) |
---|
InChI Key | MZJDJTMWQIODOB-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Pteridines and derivatives |
---|
Sub Class | Pterins and derivatives |
---|
Direct Parent | Biopterins and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Biopterin
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Disaccharide
- Beta-hydroxy acid
- Pyrimidone
- Hydroxy acid
- Fatty acyl
- Oxane
- Pyran
- Pyrazine
- Pyrimidine
- Vinylogous amide
- Heteroaromatic compound
- Lactam
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Azacycle
- Oxacycle
- Polyol
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- Aromatic alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|