Lactucaxanthin
PubChem CID: 5281242
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| Compound Synonyms | Lactucaxanthin, 78306-12-4, CHEBI:6357, (1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol, DTXSID80415092, Tunaxanthin F, (1R,4R)-4-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-3,5,5-trimethylcyclohex-2-en-1-ol, C08599, DTXCID40365943, BIPAHAFBQLWRMC-SUOWZELTSA-N, LMPR01070273, Q27107159, (3S,3'S,6S,6'S)-epsilon,epsilon-carotene-3,3'-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | BIPAHAFBQLWRMC-SUOWZELTSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | (3S,3's,6S,6's)-Ε,ε-carotene-3,3'-diol, (3S,3's,6S,6's)-epsilon,epsilon-Carotene-3,3'-diol, Tunaxanthin F, Lactucaxanthin |
| Heavy Atom Count | 42.0 |
| Compound Name | Lactucaxanthin |
| Kingdom | Organic compounds |
| Description | Lactucaxanthin 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. Thus, lactucaxanthin is considered to be an isoprenoid lipid molecule. Lactucaxanthin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Lactucaxanthin can be found in a number of food items such as pepper (c. baccatum), caraway, japanese persimmon, and lambsquarters, which makes lactucaxanthin a potential biomarker for the consumption of these food products. Lactucaxanthin can be found primarily in blood and breast milk. |
| Exact Mass | 568.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.428 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 568.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol |
| Total Atom Stereocenter Count | 4.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Total Bond Stereocenter Count | 9.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,38-/m0/s1 |
| Smiles | CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@H]2C(C[C@H](C=C2C)O)(C)C)\C)\C)/C)/C)(C)C)O |
| Xlogp | 11.1 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 9.0 |
| Subclass | Tetraterpenoids |
| Taxonomy Direct Parent | Xanthophylls |
| Molecular Formula | C40H56O2 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all