Retinal
PubChem CID: 638015
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| Compound Synonyms | all-trans-Retinal, retinal, 116-31-4, retinaldehyde, trans-Retinal, vitamin A aldehyde, retinene, axerophthal, all-E-Retinal, all trans-Retinal, E-Retinal, Retinene 1, all-trans-Vitamin A aldehyde, all-trans-Retinaldehyde, Vitamin A1 aldehyde, all-trans retinal, all-trans-Retinene, Retinal, all-trans-, Retinyl aldehyde, Retinal, all-trans, Retinaldehyde (VAN), TOCOPHEROL, ALPHA, trans-Vitamin A aldehyde, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal, retinaldehyd, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal, CHEBI:17898, EINECS 204-135-8, NSC 122757, NSC 626581, BRN 1914183, DTXSID5025998, RR725D715M, RETINAL [MI], MFCD00001550, NSC626581, NSC-122757, NSC-626581, RETINAL TRANS-ISOMER, RETINALDEHYD [WHO-DD], RETINALDEHYDE [MART.], DTXCID205998, 4-07-00-01253 (Beilstein Handbook Reference), NSC122757, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-Nonatetraenal, RETINALDEHYDE (MART.), Retinal, 9-cis-, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal, Retinyl Aldehydde, Aldehydde, Retinyl, Aldehyde, Vitamin A, CHEBI:15035, retinylaldehyde, Retinin, epsilon-Retinal, UNII-RR725D715M, Retinene1, retinal all-trans, tocopherol alpha-, all-trans Retinal-14,15-13C2, all-epsilon-Retinal, RETINOL_met011, RETINAL [INCI], CHEMBL81379, SCHEMBL106993, GTPL2350, SCHEMBL22261821, 2g79, 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal, BCP14368, NSC20811, trans-Retinal (Vitamin A aldehyde), Tox21_201005, all trans-Retinal, powder, >=98%, BDBM50553255, LMPR01090002, NSC-20811, NSC122756, s6132, AKOS024463375, CS-W004500, DS-8008, FR31755, HY-W004500, NCGC00090821-02, NCGC00090821-03, NCGC00090821-04, NCGC00090821-05, NCGC00090821-06, NCGC00090821-07, NCGC00258558-01, CAS-116-31-4, LS-14807, Retinaldehyde, Vitamin A aldehyde, Retinene, NS00015353, C00376, F20593, M02447, EN300-6493898, BRD-K79884267-001-01-4, Q28529715, Z2315585275, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenal, 2,4,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-, 2,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,6,6-trimethyl-1- cyclohexen-1-yl)-, (all-E)-, 2,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-, 204-135-8 |
|---|---|
| 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=C/C=C/C=CC)CCCC6C)C)))))))))C)))))C |
| Heavy Atom Count | 21.0 |
| Pathway Kegg Map Id | map00830 |
| Classyfire Class | Prenol lipids |
| Description | 13-cis-Retinal is a naturally occurring retinoid. Retinoids are vitamin A analogs that have profound biological activities. Several retinoids have been reported to have antiinflammatory activity in certain animal models of arthritis, such as adjuvant-induced and streptococcal cell wall-induced arthritis in rats. Some retinoids also have been shown to possess antiinftammatory activity in man by their ability to modulate inflammatory diseases of the skin. It has been reported, for example, that retinoid treatment can inhibit neutrophil accumulation in cutaneous disorders such as psoriasis. (PMID: 2123476) [HMDB] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Retinoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | O43572, Q9NYR8, Q8TC12, Q8IZV5, O75911 |
| Uniprot Id | P00352, O94788, Q92781, P08319, P11766, P00325, P40394, P07327, P28332, P00326, Q9HAY6, O14756, Q9NYR8, Q8TC12, Q8IZV5, O75911, P47804, Q8N3Y7, P15121, O60218, Q9NUW8, P51450, P16050, P15917, P04637, P08684, P19793, P03372, Q96RI1, P04150, Q12809, P37231, Q16236, Q9R1A7, P10145, P51449, n.a., P0DTD1, P37840, P05067, P10275, P04792, Q03181, P19838, P05412 |
| Iupac Name | (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT50, NPT94, NPT792, NPT539, NPT109, NPT920, NPT78 |
| 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 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCYCYZXNIZJOKI-OVSJKPMPSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.45 |
| Logs | -4.987 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.898 |
| Synonyms | (13cis)-Retinal, (2Z,4e,6e,8e)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal, 13-cis-Retinal, 13-cis-Retinaldehyde, 13Z-Retinal, cis-13-retinal, Neoretinene a, Neovitamin A aldehyde, (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-Retinal, 9-cis-Retinaldehyde, 9-cis-Vitamin A aldehyde, cis-9-Retinal, Isoretinene A, (2e,4Z,6e,8e)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal, 11-cis-retinal, 11-cis-Retinene, 11-cis-Vitamin a aldehyde, cis-11-retinal, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-Nonatetraenal, all-E-Retinal, all-epsilon-Retinal, All-trans-Retinal, all-trans-Retinaldehyde, all-trans-retinene, all-trans-Vitamin A aldehyde, Axerophthal, E-Retinal, epsilon-Retinal, Retinal, Retinaldehyde, Retinene, Retinene 1, trans-Retinal, trans-Vitamin A aldehyde, Vitamin A aldehyde, Vitamin A1 aldehyde, all-trans-Retinene, all-trans-Vitamin a aldehyde, Vitamin a aldehyde, all-trans-Retinal, Aldehyde, vitamin a, 11 cis Retinal, 11-cis-Retinal, 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenal, all-e-Retinal, alpha-Retinene, e-Retinal, trans-Vitamin a aldehyde, Vitamin a1 aldehyde, retinal |
| Substituent Name | Retinoid skeleton, Diterpenoid, Enal, Alpha,beta-unsaturated aldehyde, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aldehyde, Aliphatic homomonocyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=O |
| Compound Name | Retinal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -5.2047466 |
| 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 |
| Nring | 1.0 |
| 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 Elettaria Cardamomum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643584 - 2. Outgoing r'ship
FOUND_INto/from Ginseng (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Innovans (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Panax Papyrifer (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Panax Sikkimensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Reference: