(all-E)-Crocetin
PubChem CID: 124350893
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| Compound Synonyms | (all-E)-Crocetin, CHEBI:174430, (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-TETRAMETHYLHEXADECA-2,4,6,8,10,12,14-HEPTAENEDIOIC ACID |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Description | Crocetin is a natural carotenoid dicarboxylic acid that is found in the crocus flower and Gardenia jasminoides (fruits). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 5.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Diterpenoids |
| Molecular Formula | C20H24O4 |
| Inchi Key | PANKHBYNKQNAHN-AWVVJTJESA-N |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid, 8,8'-Diapo-8,8'-carotenedioic acid, a-Crocetin, Gardenidin?, Nyctanthin, b-Crocetin, beta-Crocetin, Crocetin, (all-E)-form, Mono-Me ester, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid, all-trans-alpha-Crocetin, all-trans-Crocetin, trans-Crocetin, cis-Crocetin, (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid, (2Z,6E,8E,10Z,14E)-2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
| Compound Name | (all-E)-Crocetin |
| Kingdom | Organic compounds |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 7.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9-,16-10+,17-13+,18-14- |
| Smiles | C/C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C(=O)O)/C=C/C=C(/C)\C(=O)O |
| Defined Bond Stereocenter Count | 7.0 |
| Taxonomy Direct Parent | Acyclic diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all