9-Cis-Retinal
PubChem CID: 6436082
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| Compound Synonyms | 9-cis-Retinal, 514-85-2, 9-cis-Retinaldehyde, Isoretinene A, 9-cis-Vitamin A aldehyde, 9-C-Retinal, Retinal, 9-cis-, Iso Rhodopsin, (9cis)-retinal, EINECS 208-188-8, BRN 1914180, CHEBI:78273, 9-cis-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal, (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal, (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal, DTXSID00891233, 9-cis-7,11,13-trans-retinal, 4-07-00-01254 (Beilstein Handbook Reference), (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal, 9cisRetinaldehyde, 9CRetinal, 9-cis Retinal, cis-9-Retinal, Retinal #, Retinal, 9cis, 9cisVitamin A aldehyde, CHEMBL257381, GTPL6673, 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal, DTXCID801030416, LMPR01090017, MFCD00135842, AKOS040744160, CS-W010026, HY-W009310, MS-24056, F85600, Q27074046, 9cis3,7Dimethyl9(2,6,6trimethyl1cyclohexen1yl)2,4,6,8nonatetraenal, 208-188-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-), Cyclophytane diterpenoids, Prenyl quinone meroterpenoids |
| Deep Smiles | O=C/C=C/C=C/C=CC=CC=CC)CCCC6C)C)))))))))/C)))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Retinoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, O94788, P11766, P00325, P40394, P07327, P28332, P00326, Q9HAY6, Q9H2A2, O43572 |
| Iupac Name | (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Retinoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | NCYCYZXNIZJOKI-MKOSUFFBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | (2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal, (9cis)-Retinal, 9-C-Retinal, 9-cis-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal, 9-cis-7,11,13-trans-Retinal, 9-cis-Retinaldehyde, 9-cis-Vitamin a aldehyde, Isoretinene a, cis-9-Retinal, 9-cis-retinal |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(C)=CC=CC(C)=CC=O |
| Compound Name | 9-Cis-Retinal |
| Kingdom | Organic compounds |
| Exact Mass | 284.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 284.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=O)\C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Retinoids |
| Np Classifier Superclass | Meroterpenoids, Apocarotenoids, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800