delta-Carotene-1,2-epoxide
PubChem CID: 131752096
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| Compound Synonyms | delta-Carotene-1,2-epoxide, CHEBI:176036, 1',2'-Epoxy-1',2'-dihydro-epsilon,psi-carotene, 2,2-dimethyl-3-[(3Z,5E,7E,9E,11Z,13E,15E,17E,19Z,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohex-2-en-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Description | Isolated from delta tomatoes. delta-Carotene-1,2-epoxide is found in garden tomato and garden tomato (variety). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-3-[(3Z,5E,7E,9E,11Z,13E,15E,17E,19Z,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohex-2-en-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaenyl]oxirane |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 13.3 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Tetraterpenoids |
| Molecular Formula | C40H56O |
| Inchi Key | CGHSLDCVYVQRJG-URLQBFNESA-N |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Synonyms | 1',2'-Epoxy-1',2'-dihydro-e,y-carotene, 1',2'-Epoxy-1',2'-dihydro-epsilon,psi-carotene, d-Carotene-1,2-epoxide, Δ-carotene-1,2-epoxide, D-Carotene-1,2-epoxide, Gradifloric acid, Grandifloric acid, 15-Hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate, Grandiflorolate |
| Compound Name | delta-Carotene-1,2-epoxide |
| Kingdom | Organic compounds |
| Exact Mass | 552.433 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 552.433 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 552.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 10.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Inchi | InChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-26,28,37-38H,16,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17-,32-18+,33-21+,34-23-,35-24- |
| Smiles | CC1=CCCC(C1/C=C/C(=C\C=C\C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C=C/C=C(/C)\CCC2C(O2)(C)C)\C)/C)(C)C |
| Defined Bond Stereocenter Count | 10.0 |
| Taxonomy Direct Parent | Xanthophylls |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all