Aurochrome
PubChem CID: 131752075
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| Compound Synonyms | Aurochrome, 2-(((3-Methylphenyl)amino)carbonyl)-Benzoic acid, 2-[[(3-Methylphenyl)amino]carbonyl]-Benzoic acid, Tomaset), (3-Methylphthalanilic acid, 3'-Methyl-Phthalanilic acid, CHEBI:176091, 5,8:5',8'-Diepoxy-5,5',8,8'-tetrahydro-b,b-carotene, 2-[(2Z,4Z,6E,8Z,10E,12E,14Z)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran |
|---|---|
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Description | Widespread carotenoid. Aurochrome is found in many foods, some of which are pepper (c. annuum), green bell pepper, orange bell pepper, and red bell pepper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2Z,4Z,6E,8Z,10E,12E,14Z)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 11.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Tetraterpenoids |
| Molecular Formula | C40H56O2 |
| Inchi Key | JLFOTJPFBATTLK-KBGQBOCOSA-N |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | (3-Methylphthalanilic acid, 2-(((3-Methylphenyl)amino)carbonyl)-benzoic acid, 2-(((3-Methylphenyl)amino)carbonyl)benzoic acid, 2-[[(3-Methylphenyl)amino]carbonyl]-benzoic acid, 3'-Methyl-phthalanilic acid, 3'-methylphthalanilic Acid, 5,8:5',8'-Diepoxy-5,5',8,8'-tetrahydro-b,b-carotene, Aurochrome, Benzoic acid, 2-(((3-methylphenyl)amino)carbonyl)-, Benzoic acid, 2-[[(3-methylphenyl)amino]carbonyl]-, Duraset, Duraset 20W, N-(meta-tolyl)phthalamic acid, N-m-t, N-m-tolylphthalamic acid, N-m-tolylphthalaminic acid, N-meta-tolylphthalamic acid, N-metatolyl phthalamic acid, Phthalamate, Phthalanilic acid, 3'-methyl-, Tomaset, Tomaset), 3'-Methylphthalanilic acid, N-(Meta-tolyl)phthalamic acid, N-m-Tolylphthalamic acid, N-m-Tolylphthalaminic acid, N-Meta-tolylphthalamic acid, N-Metatolyl phthalamic acid |
| Compound Name | Aurochrome |
| Kingdom | Organic compounds |
| Exact Mass | 568.428 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 568.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 568.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 7.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11-,19-13-,20-14+,29-17+,30-18+,31-21-,32-22- |
| Smiles | C/C(=C\C=C/C=C(\C)/C=C\C=C(\C)/C1C=C2C(CCCC2(O1)C)(C)C)/C=C/C=C(/C)\C3C=C4C(CCCC4(O3)C)(C)C |
| Defined Bond Stereocenter Count | 7.0 |
| Taxonomy Direct Parent | Tetraterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all