Petunidin
Basic information
- CAS
1429-30-7- Standard SMILES
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(O)c1O.[Cl-]- InChIKey
QULMBDNPZCFSPR-UHFFFAOYSA-N- Molecular formula
- C16H13ClO7
- Average molar mass
- 352.72 g/mol
- Monoisotopic mass
- 352.0349804
Overview
Petunidin chloride is an anthocyanidin chloride that has petunidin as the cationic component. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Petunidin
- IUPAC
- 2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol chloride
- English name
- PETUNIDIN CHLORIDE
- Molecular formula
- C16H13O7.Cl
- Molecular weight
- 352.72
Names & synonyms
Petunidin chloride1429-30-7PetunidinPetunidolPetunidol chlorideNSC11907WRK4Q8K2D83,3',4',5,7-Pentahydroxy-5'-methoxyflavylium chloride2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chlorideNSC-11907CHEBI:75035T544D7TZQ8
Show more names
Petunidin solutionMYRTILLIDIN CHLORIDEPetunidin chloride-RMPetunidin Chloride (P)Petunidin chloride (Standard)3,5,73',3'-PENTAHYDROXY-5'-METHOXYFLAVYLIUM CHLORIDE3,3’,4’,5,7-pentahydroxy-5’-methoxyflavyliumchloride
CHEBI:75318RefChem:172167DTXCID901360383215-849-42-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triolDTXSID90931677Petunidin (chloride)
Database identifiers
- CAS
1429-30-7
Properties
Computed structural properties
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Boiling point
- 376.58 °C · 376.58°C (rough estimate)
- Density
- 1.3212 · 1.3212 (rough estimate)
- refractive index
- 1.479 · 1.4790 (estimate)
- storage temp.
- -20 °C · -20°C
- solubility
- Soluble in methan
- form
- powder
- color
- Gray-brown leaflets or prisms from HCl (aq)
- InChI
- 1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H
- InChIKey
- QULMBDNPZCFSPR-UHFFFAOYSA-N
- SMILES
- Cl.[o+]1c2c(c(cc(c2)O)O)cc(c1c3cc(c(c(c3)O)[O-])OC)O
- FDA UNII
- 4 Q8K2D8 · WRK4Q8K2D8
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Hazard Codes
- F,T
- Risk Statements
- 11 · 11-23/24/25-39/23/24/25
- Safety Statements
- 16 · 16-36/37-45
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Toxicity
- LD50 ipr-rat: 2350 mg/kg CHTPBA 2,33,67
- risk_code
- 11-23/24/25-39/23/24/25
- hazard_code
- F,T
- safety_code
- 16-36/37-45
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
DescriptionPetunidin is an O-methylated anthocyanidin derived from delphinidin that imparts blue-red pigments to flowers, fruits, and red wine. It has been shown to bind with and suppress the activity of focal adhesion kinase and to inhibit platelet-derived growth factor-induced aortic smooth muscle cell migration, which may confer a protective effect against atherosclerosis. Extracts from E. jambolana fruit, which is rich in anthocyanins including petunidin, have been used to suppress the proliferation of an HCT116 colon cancer cell line, as well as colon cancer stem cells.
UsesPetunidin chloride is the chloride salt of Petunidin, an anthocyanin pigment that contributes to the bluish colour in flowers such as the Petunia hybrida and in fruits such as blueberries.
Additional notes
DefinitionChEBI: Petunidin chloride is an anthocyanidin chloride that has petunidin as the cationic component. It has a role as a metabolite.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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