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 |
| Heavy Atom Count | 43.0 |
| 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). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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 |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 10.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Tetraterpenoids |
| Molecular Formula | C40H56O3 |
| 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 |
| Compound Name | 3,3'Dihydroxy-beta,kappa-Caroten-6'one |
| Kingdom | Organic compounds |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 584.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| 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 |
| 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