Cucurbitachrome 1
PubChem CID: 131753168
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| Compound Synonyms | Cucurbitachrome 1, Curcurbitachrome 1, (3S,3'S,5R,5'R,6R,8'R)-3,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-3',5-dihydroxy-beta,beta-carotene |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Description | Constituent of ripe pods of red paprika (Capsicum annuum variety longum). Cucurbitachrome 1 is found in many foods, some of which are fruits, yellow bell pepper, orange bell pepper, and green bell pepper. |
| 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 | 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 9.4 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Tetraterpenoids |
| Molecular Formula | C40H56O4 |
| Inchi Key | YMNKXGQZDVGTFM-OMSIYMKDSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | (3S,3'S,5R,5'R,6R,8'R)-3,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-3',5-dihydroxy-beta,beta-carotene, Cucurbitachrome 1, Curcurbitachrome 1, 3,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-b,b-carotene-3',5-diol, (3S,3's,5R,5'r,6R,8'r)-3,6:5',8'-Diepoxy-5,5',6,8'-tetrahydro-3',5-dihydroxy-beta,beta-carotene |
| Compound Name | Cucurbitachrome 1 |
| 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 | 8.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(43-40)27-39(40,10)42)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)25-38(35,9)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2C(CC(CC2(O1)C)O)(C)C)/C=C/C=C(\C)/C=C/C34C(CC(O3)CC4(C)O)(C)C |
| Defined Bond Stereocenter Count | 8.0 |
| Taxonomy Direct Parent | Xanthophylls |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all