1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene
PubChem CID: 131750917
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| Compound Synonyms | 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene, CHEBI:180836, 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-y,y-carotene, 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Carotenoids (C40, Ψ-Ψ) |
| Deep Smiles | C/C=C/C=C/C=CC=C/C=C/CC/C=C/CCCOC3C)C))))))C)))))C)))))/C))))))/CC/C=C/CC/C=C/CCC=CC)C)))))C)))))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from tomatoes (Lycopersicon esculentum). 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene is found in garden tomato. |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Sesquaterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaenyl]-2,2-dimethyloxirane |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquaterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H62O |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | URWDEZYCMUWBPQ-YOWDSOSNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-y,y-carotene, 1,2-epoxy-1,2,7,8,7', 8',11',12'-octahydro-ψ,ψ-cartotene) |
| Substituent Name | Sesquaterpenoid, Oxacycle, Organoheterocyclic compound, Ether, Oxirane, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Aliphatic heteromonocyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | C/C(C)=CC=CC=C(C)/C=CC=C(C)C, C/C=C(/C)C, CC1OC1(C)C, CC=C(C)C |
| Compound Name | 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene |
| Kingdom | Organic compounds |
| Exact Mass | 558.48 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.48 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 558.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 8.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H62O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/C(=C\C=C\C=C(\C)/C=C\C=C(/C)\CC/C=C(\C)/CCC1C(O1)(C)C)/C)/C)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 8.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Sesquaterpenoids |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172361150