Violaxanthin linoleate linolenate
PubChem CID: 157010017
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Violaxanthin linoleate linolenate |
|---|---|
| Topological Polar Surface Area | 77.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | XTQLPSFUMDUTBI-COOCWZOPSA-N |
| Rotatable Bond Count | 41.0 |
| Synonyms | VIOLAXANTHIN-LINEOLEATE-LINOLENATE |
| Heavy Atom Count | 82.0 |
| Compound Name | Violaxanthin linoleate linolenate |
| Description | Violaxanthin linoleate linolenate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Violaxanthin linoleate linolenate can be found in dandelion, which makes violaxanthin linoleate linolenate a potential biomarker for the consumption of this food product. |
| Exact Mass | 1122.86 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1122.86 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2400.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 1123.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 14.0 |
| Inchi | InChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,24-22-,29-27-,30-28-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75-,76-/m0/s1 |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1C[C@@]2([C@@](O2)(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)C)/C)/C)C |
| Xlogp | 23.8 |
| Defined Bond Stereocenter Count | 14.0 |
| Molecular Formula | C76H114O6 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all