3,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5-diol
PubChem CID: 131751705
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| Compound Synonyms | 3,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5-diol, (3S,3'S,5R,5'R,6R,6'S)-3,6:4',5'-Diepoxy-5,5',6,6'-tetrahydro-3',5-dihydroxy-beta,beta-carotene |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Description | Isolated from pumpkin (Cucurbita maxima) and from paprika fruits. Cucurbitaxanthin B is found in many foods, some of which are pepper (c. annuum), yellow bell pepper, green bell pepper, and pepper (c. frutescens). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(1E,3E,5E,7E,9Z,11Z,13E,15Z,17E)-18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 9.8 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Tetraterpenoids |
| Molecular Formula | C40H56O4 |
| Inchi Key | WBXYNQBROQPCES-CIGGGVHVSA-N |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | (3S,3'S,5R,5'R,6R,6'S)-3,6:4',5'-Diepoxy-5,5',6,6'-tetrahydro-3',5-dihydroxy-beta,beta-carotene, 3,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5-diol, Cucurbitaxanthin B, (3S,3's,5R,5'r,6R,6's)-3,6:4',5'-Diepoxy-5,5',6,6'-tetrahydro-3',5-dihydroxy-beta,beta-carotene |
| Compound Name | 3,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5-diol |
| Kingdom | Organic compounds |
| Exact Mass | 600.418 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 600.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 600.9 |
| 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/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19-,32-20+ |
| Smiles | C/C(=C\C=C/C=C(/C)\C=C\C=C(\C)/C=C/C12C(CC(O1)CC2(C)O)(C)C)/C=C/C=C(\C)/C=C/C34C(CC(CC3(O4)C)O)(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 - 3. Outgoing r'ship
FOUND_INto/from Cucurbita Maxima (Plant) Rel Props:Source_db:fooddb_chem_all