Beta-Zeacarotene
PubChem CID: 5280790
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| Compound Synonyms | beta-Zeacarotene, 7',8'-dihydro-beta,psi-carotene, 514-90-9, 7',8'-dihydro-gamma-carotene, CHEBI:27533, 2-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-1,3,3-trimethylcyclohexene, 2-((1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl)-1,3,3-trimethylcyclohexene, MICBIPJWKDDGNL-FILYMEKXSA-N, DTXSID001045344, LMPR01070259, C05434, Q15410298, 2-((1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-Hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl)-1,3,3-trimethylcyclohex-1-ene |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-Ψ) |
| Deep Smiles | C/C=CC=CC=CC=CC=CC=CC=CC)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/CC/C=C/CCC=CC)C)))))C)))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-1,3,3-trimethylcyclohexene |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H58 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | MICBIPJWKDDGNL-FILYMEKXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 7', 8'-dihydro-γ-carotene (β-zeacarotene), beta-zeacarotene, β-zea carotene, β-zea-carotene, β-zeacarotene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C, CC=C(C)C |
| Compound Name | Beta-Zeacarotene |
| Exact Mass | 538.454 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.454 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 538.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 9.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ |
| 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)/CC/C=C(\C)/CCC=C(C)C)/C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 9.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Elaeis Guineensis (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:ISBN:9788172362140