(13Z)-beta-Carotene
PubChem CID: 10256668
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| Compound Synonyms | (13Z)-beta-Carotene, 6811-73-0, 13-cis-beta,beta-Carotene, 13-cis-beta-Carotene, Neo-beta-carotene B, 8BK6YA62H6, 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11Z,13E,15E,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, 1,3,3-Trimethyl-2-((1E,3E,5E,7E,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5,7,9,11,13,15,17-octadecanonaen-1-yl)cyclohexene, 2,2'-((1E,3E,5E,7Z,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), 13-cis-b-Carotene, beta-Carotene, (13Z)-, Pseudo-alpha-carotene, beta-Carotene, neo b-, 13'-cis-beta-Carotene, (13Z)-beta,beta-Carotene, UNII-8BK6YA62H6, (13Cis)-beta,beta-carotene, beta,beta-Carotene, 13-cis-, NEO-.BETA.-CAROTENE B, PSEUDO-.ALPHA.-CAROTENE, CHEMBL3774468, 13-CIS-.BETA.-CAROTENE, DTXSID10920482, (13Z)-.BETA.-CAROTENE, OENHQHLEOONYIE-MZMZTKINSA-N, .BETA.-CAROTENE, NEO B-, 13'-CIS-.BETA.-CAROTENE, .BETA.-CAROTENE, (13Z)-, FC57723, (13Z)-b,b-Carotene, Neo-b-Carotene B, (13Z)-.BETA.,.BETA.-CAROTENE, (13CIS)-.BETA.,.BETA.-CAROTENE, .BETA.,.BETA.-CAROTENE, 13-CIS-, Q27270144 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C)))))C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11Z,13E,15E,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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Tetraterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56 |
| Scaffold Graph Node Bond Level | C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OENHQHLEOONYIE-MZMZTKINSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 10.0 |
| Synonyms | 13-cis-b-Carotene, 13-cis-Β-carotene, 13-cis-beta-carotene, (13Z)-b-Carotene, (13Z)-Β-carotene, 13-cis-β-carotene, neo-β-carotene b |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=CC=CC=C(C)C=CC=C(C)C=CC(C)=C(C)C |
| Compound Name | (13Z)-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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 9.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| 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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Carotenes |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all