Np mrd loader

Record Information
Version2.0
Created at2024-09-11 09:38:34 UTC
Updated at2024-09-11 09:38:34 UTC
NP-MRD IDNP0337173
Secondary Accession NumbersNone
Natural Product Identification
Common NameCitranaxanthin
DescriptionCitranaxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. It is used as an animal feed additive to impart a yellow color to chicken fat and egg yolks. Citranaxanthin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Citranaxanthin has been detected, but not quantified in, citrus. This could make citranaxanthin a potential biomarker for the consumption of these foods. There are natural sources of citranaxanthin, but it is generally prepared synthetically. Citranaxanthin is a carotenoid pigment used as a food additive under the E number E161i as a food coloring.
Structure
Thumb
Synonyms
ValueSource
5',6'-Dihydro-5'-apo-18'-nor-beta,psi-caroten-6'-oneHMDB
6'-Methyl-6'-apo-b-caroten-6'-oneHMDB
Chemical FormulaC33H44O
Average Mass456.7019 Da
Monoisotopic Mass456.33922 Da
IUPAC Name(3E,5E,7E,9E,11E,13E,15E,17Z,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
Traditional Name(3E,5E,7E,9E,11E,13E,15E,17Z,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C
InChI Identifier
InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19-
InChI KeyPRDJTOVRIHGKNU-OZVHZJNCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.3ALOGPS
logP8.47ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)19.71ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity161.5 m³·mol⁻¹ChemAxon
Polarizability59.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036883
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015841
KNApSAcK IDC00023104
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCitranaxanthin
METLIN IDNot Available
PubChem Compound131752078
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References