beta-Bixin
PubChem CID: 6376436
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| Compound Synonyms | beta-Bixin, Bixin, 39937-23-0, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid, 6983-79-5, 6JH6LEZ7HY, Stable bixin, Isobixin, trans-Bixin, UNII-6JH6LEZ7HY, Annatto powder, Bixin powder, Labile bixin, Bixin mix, b-Bixin, ALL-TRANS BIXIN, .BETA.-BIXIN, Spectrum5_000525, SCHEMBL42729, BIDD:ER0606, BIXINS TRANS-FORM [MI], CHEMBL1574943, SPECTRUM10101011, CHEBI:175964, DTXSID101109925, LMPR01070210, CCG-214604, NCGC00095752-01, SR-05000002639, SR-05000002639-1, Q27265004, (18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-TETRAMETHYL-2,4,6,8,10,12,14,16,18-EICOSANONAENEDIOIC ACID MONOMETHYL ESTER, 1-Methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-eicosanonaenedioate, 2,4,6,8,10,12,14,16,18-EICOSANONAENEDIOIC ACID, 4,8,13,17-TETRAMETHYL-, 1-METHYL ESTER, (2E,4E,6E,8E,10E,12E,14E,16E,18E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Miscellaneous apocarotenoids |
| Deep Smiles | COC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O))))C)))))C))))))/C)))))/C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Bixa orellana (annatto) Annatto has been linked with many cases of food-related allergies, and is the only natural food coloring believed to cause as many allergic-type reactions as artificial food coloring. Because it is a natural colorant, companies using annatto may label their products "all natural" or "no artificial colors"., Annatto, sometimes called Roucou, is a derivative of the achiote trees of tropical regions of the Americas, used to produce a red food coloring and also as a flavoring. Its scent is described as "slightly peppery with a hint of nutmeg" and flavor as "slightly sweet and peppery"., It is a major ingredient in the popular spice blend "Sazón" made by Goya Foods. |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O4 |
| Inchi Key | RAFGELQLHMBRHD-IFNPSABLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Synonyms | b-Bixin, beta-Bixin, Bixin, Labile bixin, Methyl (9-trans)-hydrogen-6,6'-diapo-psi,psi-carotenedioate, Methyl hydrogen-6,6'-diapo-psi,psi-carotenedioate, trans-Bixin, Β-bixin, 6'-Methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioate, 6'-Methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioate, Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioate, 6'-Methyl hydrogen 9'-cis-6,6'-diapocarotene-6,6'-dioic acid, 6'-Methyl hydrogen 9'-Z-6,6'-diapocarotene-6,6'-dioic acid, Methyl (9-cis)-hydrogen-6,6'-diapo-psi,psi-carotenedioic acid, β-bixin |
| Substituent Name | Acyclic diterpenoid, Long-chain fatty acid, Methyl-branched fatty acid, Fatty acid ester, Branched fatty acid, Fatty acyl, Unsaturated fatty acid, Dicarboxylic acid or derivatives, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Methyl ester, Carboxylic acid ester, Ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)O |
| Compound Name | beta-Bixin |
| Kingdom | Organic compounds |
| Exact Mass | 394.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15+ |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic diterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bixa Orellana (Plant) Rel Props:Reference:ISBN:9788172362089