3,3'Dihydroxy-beta,kappa-Caroten-6'one
PubChem CID: 9873131
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| Compound Synonyms | 3,3'-Dihydroxy-b,k-caroten-6'-one, 3,3'Dihydroxy-beta,kappa-Caroten-6'one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VYIRVAXUEZSDNC-QGLVDCRNSA-N |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Synonyms | (3R,3'S,5'R)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one, 3,3'-Dihydroxy-b,k-caroten-6'-one, 3,3'-Dihydroxy-beta,kappa-caroten-6'one, 3,3'Dihydroxy-beta,kappa-caroten-6'one, beta,kappa-Caroten-6'one, 3,3'dihydroxy-, Capsanthin/capsorubin, Paprika extract, (3R,3's,5'r)-3,3'-Dihydroxy-beta,kappa-caroten-6'-one, 3,3'-Dihydroxy-b,K-caroten-6'-one |
| Heavy Atom Count | 43.0 |
| Compound Name | 3,3'Dihydroxy-beta,kappa-Caroten-6'one |
| Kingdom | Organic compounds |
| Description | Constituent of paprika (Capsicum annuum) and asparagus (Asparagus officinalis). Potential nutriceutical Paprika oleoresin (also known as paprika extract) is an oil soluble extract from the fruits of Capsicum Annum Linn or Capsicum Frutescens(Indian red chillies), and is primarily used as a colouring and/or flavouring in food products. It is composed of capsaicin, the main flavouring compound giving pungency in higher concentrations, and capsanthin and capsorubin, the main colouring compounds (among other carotenoids). Capsanthin is found in many foods, some of which are italian sweet red pepper, red bell pepper, herbs and spices, and pepper (c. annuum). |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.423 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Total Atom Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Total Bond Stereocenter Count | 9.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20- |
| Smiles | CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)C2(CC(CC2(C)C)O)C)\C)/C |
| Xlogp | 10.6 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 9.0 |
| Subclass | Tetraterpenoids |
| Taxonomy Direct Parent | Xanthophylls |
| Molecular Formula | C40H56O3 |
- 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