ANTHOCYANINS
Relevant Data
Food Additives Approved in the United States
Food Additives Approved by European Union:
General Information
| Chemical Names: | GLYCOSIDES OF 2-PHENYLBENZOPYRILIUM SALTS, MOSTLY HYDROXY-DERIVATIVES. THE AGLYCONES OF ANTHOCYANINS ARE CALLED ANTHOCYANIDINS |
| CAS number: | 11029-12-2 |
| INS: | 163 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1982 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 28 |
| Specs Code: | W |
| Report: | TRS 683-JECFA 26/21 |
| Tox Monograph: | FAS 17-JECFA 26/42 |
| Specification: | WITHDRAWN (1984) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 145858 |
| IUPAC Name | 2-phenylchromenylium |
| InChI | InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1 |
| InChI Key | NWKFECICNXDNOQ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2 |
| Molecular Formula | Cyanidin: C15H11O6Cl; Peonidin: C16H13O6Cl; Malvidin: C17H15O7Cl; Delphinidin: C15H11O7Cl; Petunidin: C16H13O7Cl; Pelargonidin: C15H11O5Cl |
| Wikipedia | flavylium |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 207.252 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 220.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w I A A A A A A A A A A A A A A A A A A A A A A A A A A 0 Y I A A A A A A A A C R 9 A A A G g A A A A A A D A S A m A A w B s A A B E C I A q B S A A A C C A A k I A A I i A E G C M g M J j K E N R q C O S C k w B E I q Y e I y O C O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 207.081 |
| Exact Mass | 207.081 |
| Compound Is Canonicalized | True |
| Formal Charge | 1 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Flavonoids |
| Subclass | Anthocyanidins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anthocyanidins |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Anthocyanidin - 1-benzopyran - Benzopyran - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as anthocyanidins. These are sugar-free counterparts of anthocyanins based on the flavylium ion or 2-phenylchromenylium ion. |
From ClassyFire