Record Information |
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Version | 1.0 |
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Created at | 2022-02-14 20:44:18 UTC |
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Updated at | 2022-03-10 22:22:01 UTC |
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NP-MRD ID | NP0044288 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pelargonidin |
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Description | Pelargonidin is expected to be in Cannabis as all living plants are known to produce and metabolize it. |
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Structure | OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1 |
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Synonyms | Value | Source |
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3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium | ChEBI | 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride | Kegg | 3,4',5,7-Tetrahydroxyflavylium chloride | Kegg | Pelargonidin chloride | Kegg | Pelargonidol chloride | Kegg | Pelargonidine | MeSH | 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride | MeSH | Pelargonidin | HMDB | Pelarogonidin | HMDB |
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Chemical Formula | C15H11O5 |
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Average Mass | 271.2448 Da |
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Monoisotopic Mass | 271.06065 Da |
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IUPAC Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2H-chromen-2-ylium |
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Traditional Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2H-chromen-2-ylium |
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CAS Registry Number | 7690-51-9 |
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SMILES | OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O |
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InChI Identifier | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1 |
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InChI Key | XVFMGWDSJLBXDZ-UHFFFAOYSA-O |
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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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Hydroxyflavonoids |
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Direct Parent | 7-hydroxyflavonoids |
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Alternative Parents | |
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Substituents | - 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- 1-benzopyran
- Benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic cation
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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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General References | - Wang L, Burhenne K, Kristensen BK, Rasmussen SK: Purification and cloning of a Chinese red radish peroxidase that metabolise pelargonidin and forms a gene family in Brassicaceae. Gene. 2004 Dec 22;343(2):323-35. doi: 10.1016/j.gene.2004.09.018. [PubMed:15588587 ]
- Kamenickova A, Anzenbacherova E, Pavek P, Soshilov AA, Denison MS, Anzenbacher P, Dvorak Z: Pelargonidin activates the AhR and induces CYP1A1 in primary human hepatocytes and human cancer cell lines HepG2 and LS174T. Toxicol Lett. 2013 Apr 26;218(3):253-9. doi: 10.1016/j.toxlet.2013.01.020. Epub 2013 Feb 16. [PubMed:23419638 ]
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