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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-2290000000-df9d2aa7545cc60a54f9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-1890000000-2a9a35541d2e19fe321e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5c-0090000000-e6f29f9b096fee7815a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pbl-0290000000-3b9d6115bb49e4359826
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01bc-3960000000-0ea0e8fad1011dc47050
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1790000000-a43d1a01a21aaaa839be
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-5910000000-a54d6f0049f6b6de3138
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-201.4481185
predicted
DarkChem Lite v0.1.0
[M-H]-200.3869185
predicted
DarkChem Lite v0.1.0
[M-H]-201.2439185
predicted
DarkChem Lite v0.1.0
[M-H]-201.8473185
predicted
DarkChem Lite v0.1.0
[M-H]-181.07193
predicted
DeepCCS 1.0 (2019)
[M+H]+202.6290185
predicted
DarkChem Lite v0.1.0
[M+H]+183.1197869
predicted
DarkChem Standard v0.1.0
[M+H]+202.2919185
predicted
DarkChem Lite v0.1.0
[M+H]+201.9729185
predicted
DarkChem Lite v0.1.0
[M+H]+183.42995
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.6280185
predicted
DarkChem Lite v0.1.0
[M+Na]+201.0223185
predicted
DarkChem Lite v0.1.0
[M+Na]+201.7469185
predicted
DarkChem Lite v0.1.0
[M+Na]+201.7837185
predicted
DarkChem Lite v0.1.0
[M+Na]+190.46587
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0001358
KEGG Compound
C00376
ChemSpider
553582
ChEBI
17898
ChEMBL
CHEMBL81379
ZINC
ZINC000004228262
PDBe Ligand
RET
Wikipedia
Retinal
Predicted Properties
PropertyValueSource
Water Solubility0.0042 mg/mLALOGPS
logP6.62ALOGPS
logP4.86Chemaxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity96.87 m3·mol-1Chemaxon
Polarizability35.69 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon