precursor

Showing entry for Carotene-beta

Identification

PhytoHub ID
PHUB000350
Name
Carotene-beta
Systematic Name
β-Carotene
Synonyms
  • Carotene
CAS Number
7235-40-7
Average Mass
536.888
Monoisotopic Mass
536.438201803
Chemical Formula
C40H56
IUPAC Name
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
InChI Key
OENHQHLEOONYIE-KBPBZLIPSA-N
InChI Identifier
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21+,34-22+
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.91e-04 g/l
LogS (ALOGPS)
-6.14
LogP (ALOGPS)
9.72
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
10
Polar Surface Area
0.0
Refractivity
191.61180000000004
Polarizability
70.97763114319031
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Carotenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Tetraterpenoids
Direct Parent Name
Carotenes
Alternative Parent Names
["Branched unsaturated hydrocarbons", "Cycloalkenes", "Unsaturated aliphatic hydrocarbons"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic homomonocyclic compound", "Branched unsaturated hydrocarbon", "Carotene", "Cyclic olefin", "Cycloalkene", "Hydrocarbon", "Olefin", "Unsaturated aliphatic hydrocarbon", "Unsaturated hydrocarbon"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive10VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive25VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive40VView Spectrum
LC-MS/MSFAB-EBEB (JMS-HX/HX 110A, JEOL)Not AvailablePositiveVView Spectrum
LC-MS/MSNot Availableinstrument=Ion TrappositiveVView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum

Food Sources

NameGroup
ApricotFruit, Drupes PublicationsShow
AsparagusVegetables, Other vegetables PublicationsShow
AvocadoVegetables, Fruit vegetables PublicationsShow
BananaFruit, Tropical fruits PublicationsShow
Bell pepper (Capsicum annuum, mild varieties)Vegetables, Fruit vegetables PublicationsShow
BroccoliVegetables, Cabbages PublicationsShow
Brussel sproutsVegetables, Cabbages PublicationsShow
CarrotVegetables, Root vegetables PublicationsShow
Cherry tomatoVegetables, Fruit vegetables PublicationsShow
Common cabbageVegetables, Cabbages PublicationsShow
Common peaPulses and beans PublicationsShow
Common sageHerbs and Spices PublicationsShow
EndiveVegetables, Leaf vegetables PublicationsShow
European plumFruit, Drupes PublicationsShow
Garden cressVegetables, Leaf vegetables PublicationsShow
Green beanVegetables, Other vegetables PublicationsShow
GuavaFruit, Tropical fruits PublicationsShow
Hot chili (Capsicum annuum, C. frutescens)Vegetables, Fruit vegetables PublicationsShow
KaleVegetables, Cabbages PublicationsShow
KetchupCondiments and seasonings PublicationsShow
LeekVegetables, Onion-family PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
MangoFruit, Tropical fruits PublicationsShow
NectarineFruit, Drupes PublicationsShow
PapayaFruit, Tropical fruits PublicationsShow
ParsleyHerbs and Spices PublicationsShow
PeachFruit, Drupes PublicationsShow
PineappleFruit, Tropical fruits PublicationsShow
PistachioNuts PublicationsShow
PumpkinVegetables, Gourds PublicationsShow
SpinachVegetables, Leaf vegetables PublicationsShow
Sweet basilHerbs and Spices PublicationsShow
Sweet orangeFruit, Citrus PublicationsShow
Sweet potatoVegetables, Tubers PublicationsShow
TomatoVegetables, Fruit vegetables PublicationsShow
WatermelonVegetables, 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 in Metabolism

Food PhytochemicalMetaboliteEffectValue
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