| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:03:24 UTC |
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| Update Date | 2020-04-22 15:11:55 UTC |
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| BMDB ID | BMDB0003263 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Pelargonidin |
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| Description | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium, also known as 3,4',5,7-tetrahydroxyflavylium chloride or pelargonidol chloride, 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. 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3,4',5,7-Tetrahydroxyflavylium chloride | ChEBI | | 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride | ChEBI | | 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride | ChEBI | | Pelargonidin | ChEBI | | Pelargonidol chloride | ChEBI | | 3,4',5,7-Tetrahydroxy-flavylium | HMDB | | 3,4',5,7-Tetrahydroxyflavylium | HMDB | | 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium | HMDB | | Pelargonidol | HMDB | | Pelargonidine | HMDB |
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| Chemical Formula | C15H11ClO5 |
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| Average Molecular Weight | 306.698 |
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| Monoisotopic Molecular Weight | 306.029501169 |
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| IUPAC Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium chloride |
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| Traditional Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium chloride |
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| CAS Registry Number | 134-04-3 |
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| SMILES | [Cl-].OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O |
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| InChI Identifier | InChI=1S/C15H10O5.ClH/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);1H |
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| InChI Key | YPVZJXMTXCOTJN-UHFFFAOYSA-N |
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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 | - 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Hydrochloride
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic zwitterion
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | > 350 °C | 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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| Spectra |
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| Spectra | |
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