Latoxanthin
PubChem CID: 102150983
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| Compound Synonyms | Latoxanthin, (1R,2R,4S)-1-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-2,6,6-trimethylcyclohexane-1,2,4-triol, (1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol, IHFACKVTKFGBBA-UVAHLJQVSA-N, 95034-11-0, (3S,5R,6R,3'S,5'R,6'S)-5',6'-Epoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,6,3'-tetorol |
|---|---|
| Topological Polar Surface Area | 93.5 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Description | Latoxanthin is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Latoxanthin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Latoxanthin can be found in a number of food items such as red bell pepper, yellow bell pepper, orange bell pepper, and pepper (c. annuum), which makes latoxanthin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 8.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Tetraterpenoids |
| Molecular Formula | C40H58O5 |
| Inchi Key | IHFACKVTKFGBBA-UVAHLJQVSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | (3S,3'S,5R,5'R,6R,6'S)-5,6-Epoxy-5,5',6,6'-tetrahydro-3,3',5',6'-tetrahydroxy-beta,beta-carotene, Latoxanthin |
| Compound Name | Latoxanthin |
| Kingdom | Organic compounds |
| Exact Mass | 618.428 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 618.428 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 618.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39+,40-/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/[C@@]3([C@](C[C@H](CC3(C)C)O)(C)O)O |
| Defined Bond Stereocenter Count | 9.0 |
| Taxonomy Direct Parent | Xanthophylls |
- 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