metabolite

Showing entry for Retinal

Identification

PhytoHub ID
PHUB001886
Name
Retinal
Systematic Name
Not Available
Synonyms
  • all-trans-Retinal
  • all-trans-retinaldehyde
  • all-trans-Retinene
  • Vitamin A aldehyde
CAS Number
116-31-4
Average Mass
284.443
Monoisotopic Mass
284.214015522
Chemical Formula
C20H28O
IUPAC Name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal
InChI Key
NCYCYZXNIZJOKI-OVSJKPMPSA-N
InChI Identifier
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
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.20e-03 g/l
LogS (ALOGPS)
-4.83
LogP (ALOGPS)
6.62
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
5
Polar Surface Area
17.07
Refractivity
96.8654
Polarizability
35.74137829816143
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.061304726121949
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Carotene-betaTerpenoidsCarotenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Retinoids
Direct Parent Name
Retinoids
Alternative Parent Names
["Aldehydes", "Diterpenoids", "Enals", "Hydrocarbon derivatives", "Organic oxides"]
External Descriptor Annotations
["Retinoids", "retinal"]
Substituent Names
["Aldehyde", "Aliphatic homomonocyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Diterpenoid", "Enal", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Retinoid skeleton"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Carotene-betaApricotFruit, Drupes PublicationsShow
Carotene-betaAsparagusVegetables, Other vegetables PublicationsShow
Carotene-betaAvocadoVegetables, Fruit vegetables PublicationsShow
Carotene-betaBananaFruit, Tropical fruits PublicationsShow
Carotene-betaBell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
Carotene-betaBroccoliVegetables, Cabbages PublicationsShow
Carotene-betaBrussel sproutsVegetables, Cabbages PublicationsShow
Carotene-betaCarrotVegetables, Root vegetables PublicationsShow
Carotene-betaCherry tomatoVegetables, Fruit vegetables PublicationsShow
Carotene-betaCommon cabbageVegetables, Cabbages PublicationsShow
Carotene-betaCommon peaPulses and beans PublicationsShow
Carotene-betaCommon sageHerbs and Spices PublicationsShow
Carotene-betaEndiveVegetables, Leaf vegetables PublicationsShow
Carotene-betaEuropean plumFruit, Drupes PublicationsShow
Carotene-betaGarden cressVegetables, Leaf vegetables PublicationsShow
Carotene-betaGreen beanVegetables, Other vegetables PublicationsShow
Carotene-betaGuavaFruit, Tropical fruits PublicationsShow
Carotene-betaHot chili (Capsicum annuum, C. frutescens)Vegetables, Fruit vegetables PublicationsShow
Carotene-betaKaleVegetables, Cabbages PublicationsShow
Carotene-betaKetchupCondiments and seasonings PublicationsShow
Carotene-betaLeekVegetables, Onion-family PublicationsShow
Carotene-betaLettuceVegetables, Leaf vegetables PublicationsShow
Carotene-betaMangoFruit, Tropical fruits PublicationsShow
Carotene-betaNectarineFruit, Drupes PublicationsShow
Carotene-betaPapayaFruit, Tropical fruits PublicationsShow
Carotene-betaParsleyHerbs and Spices PublicationsShow
Carotene-betaPeachFruit, Drupes PublicationsShow
Carotene-betaPineappleFruit, Tropical fruits PublicationsShow
Carotene-betaPistachioNuts PublicationsShow
Carotene-betaPumpkinVegetables, Gourds PublicationsShow
Carotene-betaSpinachVegetables, Leaf vegetables PublicationsShow
Carotene-betaSweet basilHerbs and Spices PublicationsShow
Carotene-betaSweet orangeFruit, Citrus PublicationsShow
Carotene-betaSweet potatoVegetables, Tubers PublicationsShow
Carotene-betaTomatoVegetables, Fruit vegetables PublicationsShow
Carotene-betaWatermelonVegetables, Gourds PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Carotene-beta Retinalhumanserumhost metabolismNot AvailableNot AvailableNot AvailableC20H28O284.214015522

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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