Metabolite All-trans-retinal
- Name
- All-trans-retinal
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- RR725D715M
- CAS number
- Not Available
- Weight
- Average: 284.4357
Monoisotopic: 284.214015518 - Chemical Formula
- C20H28O
- InChI Key
- NCYCYZXNIZJOKI-OVSJKPMPSA-N
- 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+
- IUPAC Name
- (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal
- SMILES
- C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O
- Reactions
- Vitamin A All-trans-retinal
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-2290000000-df9d2aa7545cc60a54f9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-016u-1890000000-2a9a35541d2e19fe321e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a5c-0090000000-e6f29f9b096fee7815a7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pbl-0290000000-3b9d6115bb49e4359826 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01bc-3960000000-0ea0e8fad1011dc47050 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1790000000-a43d1a01a21aaaa839be Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-5910000000-a54d6f0049f6b6de3138 1H NMR Spectrum 1D NMR Not Applicable [1H,13C] 2D NMR Spectrum 2D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.4481185 predictedDarkChem Lite v0.1.0 [M-H]- 200.3869185 predictedDarkChem Lite v0.1.0 [M-H]- 201.2439185 predictedDarkChem Lite v0.1.0 [M-H]- 201.8473185 predictedDarkChem Lite v0.1.0 [M-H]- 181.07193 predictedDeepCCS 1.0 (2019) [M+H]+ 202.6290185 predictedDarkChem Lite v0.1.0 [M+H]+ 183.1197869 predictedDarkChem Standard v0.1.0 [M+H]+ 202.2919185 predictedDarkChem Lite v0.1.0 [M+H]+ 201.9729185 predictedDarkChem Lite v0.1.0 [M+H]+ 183.42995 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.6280185 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.0223185 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.7469185 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.7837185 predictedDarkChem Lite v0.1.0 [M+Na]+ 190.46587 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001358
- KEGG Compound
- C00376
- ChemSpider
- 553582
- ChEBI
- 17898
- ChEMBL
- CHEMBL81379
- ZINC
- ZINC000004228262
- PDBe Ligand
- RET
- Wikipedia
- Retinal
- Predicted Properties
Property Value Source Water Solubility 0.0042 mg/mL ALOGPS logP 6.62 ALOGPS logP 4.86 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 96.87 m3·mol-1 Chemaxon Polarizability 35.69 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon