Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-07 06:40:36 UTC |
---|
Updated at | 2022-09-07 06:40:36 UTC |
---|
NP-MRD ID | NP0245553 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | [6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
---|
Description | [6-(3-{2-[6-(Acetyloxy)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. [6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-6h,7h,8h-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate is found in Mycena rosella. Based on a literature review very few articles have been published on [6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate. |
---|
Structure | CC(=O)OCC1OC(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(C(=O)C=C3N=C(O)C4=CCCC(OC(C)=O)N4C3=O)=C2N)C(O)C(O)C1O InChI=1S/C32H39N3O18/c1-11(37)48-10-20-24(41)26(43)28(45)32(53-20)51-18-7-13(50-31-27(44)25(42)23(40)19(9-36)52-31)6-14(22(18)33)17(39)8-15-30(47)35-16(29(46)34-15)4-3-5-21(35)49-12(2)38/h4,6-8,19-21,23-28,31-32,36,40-45H,3,5,9-10,33H2,1-2H3,(H,34,46) |
---|
Synonyms | Value | Source |
---|
[6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid | Generator |
|
---|
Chemical Formula | C32H39N3O18 |
---|
Average Mass | 753.6670 Da |
---|
Monoisotopic Mass | 753.22286 Da |
---|
IUPAC Name | [6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-3H,4H,6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
---|
Traditional Name | [6-(3-{2-[6-(acetyloxy)-1-hydroxy-4-oxo-6H,7H,8H-pyrido[1,2-a]pyrazin-3-ylidene]acetyl}-2-amino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OCC1OC(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(C(=O)C=C3N=C(O)C4=CCCC(OC(C)=O)N4C3=O)=C2N)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C32H39N3O18/c1-11(37)48-10-20-24(41)26(43)28(45)32(53-20)51-18-7-13(50-31-27(44)25(42)23(40)19(9-36)52-31)6-14(22(18)33)17(39)8-15-30(47)35-16(29(46)34-15)4-3-5-21(35)49-12(2)38/h4,6-8,19-21,23-28,31-32,36,40-45H,3,5,9-10,33H2,1-2H3,(H,34,46) |
---|
InChI Key | PINKFKLAIDRZAC-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 |
| Show more...
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Phenolic glycosides |
---|
Alternative Parents | |
---|
Substituents | - Phenolic glycoside
- O-glycosyl compound
- Phenoxy compound
- Aniline or substituted anilines
- Aryl ketone
- Phenol ether
- Benzoyl
- Benzenoid
- Pyrazine
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous amide
- Enone
- Acryloyl-group
- Secondary alcohol
- Lactam
- Ketone
- Carboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Acetal
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Primary alcohol
- Organonitrogen compound
- Carbonyl group
- Amine
- 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 | |
---|