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Showing Compound Reticulataxanthin (FDB015840)

Record Information
Version1.0
Creation date2010-04-08 22:12:05 UTC
Update date2019-11-26 03:12:18 UTC
Primary IDFDB015840
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameReticulataxanthin
DescriptionReticulataxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Reticulataxanthin.
CAS Number28368-09-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.001 g/LALOGPS
logP7.51ALOGPS
logP7.08ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)18.91ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity163.17 m³·mol⁻¹ChemAxon
Polarizability59.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC33H44O2
IUPAC name(3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
InChI IdentifierInChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11-,16-12+,21-19-,22-20+,25-13+,26-14-,27-17+,28-18-
InChI KeyJNRFHJQRIUJTNO-DBTGPYIJSA-N
Isomeric SMILESCC(=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)CC(O)CC1(C)C
Average Molecular Weight472.7013
Monoisotopic Molecular Weight472.334130652
Classification
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
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSReticulataxanthin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-1000900000-029525b772db4f6f1f85Spectrum
Predicted GC-MSReticulataxanthin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-5110290000-bfced86cd4f4f0243363Spectrum
Predicted GC-MSReticulataxanthin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0111900000-b3177155263c6706e52a2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uy1-0559500000-eb1d498ba0a322a564362016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-2569100000-ae8e8ffd7a8ca2338ac42016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-e6d03a734023c3234c602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-0000900000-550f1db68b08dd11cfcc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-1221900000-1185a69e36e6467407262016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0119700000-78040f9b610b4bb07df42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fu-8708900000-377bc86a5f4bd99cf2382021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-4419300000-51e10039c77f7d8043ad2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gi0-0133900000-cb99794c8bc1096ac0a52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f92-1309500000-0379dd51e0714fc62fc02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01s9-2965200000-2dcaa72b7399add3ada92021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36882
CRC / DFC (Dictionary of Food Compounds) IDKJX37-P:KJX37-P
EAFUS IDNot Available
Dr. Duke IDRETICULAXANTHIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Mandarin orange (Clementine, Tangerine)Expected but not quantifiedNot AvailableDUKE
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).