9-Cis-Beta-Carotene
PubChem CID: 9828626
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| Compound Synonyms | 9-cis-beta-carotene, 13312-52-2, (9Z)-beta-Carotene, 9-cis-, A-Carotene, 9-Cis-beta,beta-Carotene, beta-Carotene, (9Z)-, beta,beta-Carotene, neo-U, beta,beta-Carotene, 9-cis-, 9-cis-b-Carotene, UNII-3K5NFW97PV, 3K5NFW97PV, 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene, 9-CIS-.BETA.-CAROTENE, (9Z)-.BETA.-CAROTENE, CHEBI:67188, DTXSID70920483, .BETA.-CAROTENE, NEO U-, .BETA.-CAROTENE, (9Z)-, (9Z)-.BETA.,.BETA.-CAROTENE, (9CIS)-.BETA.,.BETA.-CAROTENE, .BETA.,.BETA.-CAROTENE, 9-CIS-, 2,2'-((1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENE-1,18-DIYL)BIS(1,3,3-TRIMETHYLCYCLOHEX-1-ENE), neo-beta-carotene U, 1,3,3-trimethyl-2-((1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohexene, 9-cis-I2-Carotene, 9-Cis Beta-Carotene, 9-cis-??-Carotene, (9Z)-I2-Carotene, 9-cis-I2,I2-Carotene, (9Z)-I2,I2-Carotene, BETA-CAROTENE, NEO U-, NEO-.BETA.-CAROTENE U, (9Z)-BETA,BETA-CAROTENE, OENHQHLEOONYIE-BVZAMQQESA-N, DTXCID101349391, (9CIS)-BETA,BETA-CAROTENE, AKOS040740678, Neo-b-carotene U, (9Z)-b,b-Carotene, FC19821, 9-CIS-.BETA.,.BETA.-CAROTENE, DA-50040, HY-136234, (9Z)-beta-Carotene, >=90.0% (HPLC), CS-0120904, C20484, Q27135678 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Description | (9z)-beta,beta-carotene, also known as (9z)-β,β-carotene or 9-cis-β-carotene, is a member of the class of compounds known as carotenes. Carotenes are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family (9z)-beta,beta-carotene can be found in guava, which makes (9z)-beta,beta-carotene a potential biomarker for the consumption of this food product (9z)-beta,beta-carotene can be found primarily in blood and breast milk. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 13.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Molecular Formula | C40H56 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OENHQHLEOONYIE-BVZAMQQESA-N |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 10.0 |
| Synonyms | 9-cis-β-Carotene, 9-cis-b-Carotene, (9Z)-beta,beta-Carotene, (9Z)-beta-Carotene, (9Z)-β,β-Carotene, (9Z)-β-Carotene, 9-cis-beta,beta-Carotene, 9-cis-beta-Carotene, 9-cis-β,β-Carotene |
| Compound Name | 9-Cis-Beta-Carotene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.438 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.438 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 536.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -11.038905600000001 |
| Inchi | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C2=C(CCCC2(C)C)C)/C)/C |
| Defined Bond Stereocenter Count | 9.0 |
| Taxonomy Direct Parent | Carotenes |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all