Valenciachrome
PubChem CID: 131752066
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| Compound Synonyms | Valenciachrome, CHEBI:190312, 5,8-Epoxy-5,8-dihydro-3-hydroxy-12'-apo-b,y-carotenol, 9CI, 2-[(2Z,4E,6E,8Z,10E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzouran-6-ol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Description | Constituent of Californian Valencia orange juice (Citrus species). Valenciachrome is found in sweet orange and citrus. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2Z,4E,6E,8Z,10E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 6.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesterterpenoids |
| Molecular Formula | C27H40O3 |
| Inchi Key | SMTGOURXPBLNQN-IOCJBXAWSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 5,8-Epoxy-5,8-dihydro-3-hydroxy-12'-apo-b,y-carotenol, 9CI, 5,8-Epoxy-5,8-dihydro-3-hydroxy-12'-apo-b,y-carotenol, 9ci |
| Compound Name | Valenciachrome |
| Kingdom | Organic compounds |
| Exact Mass | 412.298 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 5.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C27H40O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-9,11-13,15,17,23-24,28-29H,10,14,16,18-19H2,1-6H3/b8-7-,13-9+,20-11+,21-12+,22-15- |
| Smiles | C/C(=C\C=C/C=C(\C)/C=C/C=C(/C)\C1C=C2C(CC(CC2(O1)C)O)(C)C)/CCCO |
| Defined Bond Stereocenter Count | 5.0 |
| Taxonomy Direct Parent | Sesterterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all