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Showing Compound 5-Hydroxycapsanthin (FDB004640)

Record Information
Version1.0
Creation date2010-04-08 22:06:20 UTC
Update date2019-11-26 03:00:08 UTC
Primary IDFDB004640
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-Hydroxycapsanthin
Description(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohex-1-en-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohex-1-en-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP7.36ALOGPS
logP7.36ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)9.55ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity192.68 m³·mol⁻¹ChemAxon
Polarizability73.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC39H54O4
IUPAC name(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohex-1-en-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
InChI IdentifierInChI=1S/C39H54O4/c1-28(16-12-18-30(3)20-22-34-35(42)24-32(40)25-37(34,5)6)14-10-11-15-29(2)17-13-19-31(4)21-23-36(43)39(9)27-33(41)26-38(39,7)8/h10-23,32-33,40-42H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,28-14+,29-15+,30-18+,31-19+/t32-,33+,39+/m1/s1
InChI KeyNMPHKTPIRWHDQK-GTYKUPBPSA-N
Isomeric SMILESO[C@H]1CC(C)(C)[C@@](C)(C1)C(=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(O)C[C@@H](O)CC1(C)C
Average Molecular Weight586.8437
Monoisotopic Molecular Weight586.402210216
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
  • Cyclopentanol
  • Acryloyl-group
  • Cyclic alcohol
  • Enone
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Secondary alcohol
  • Enol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-0110290000-9df45b387c25c65498712016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0wmi-0776960000-c944bf1cff8f098eb7602016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-116r-1654910000-f6083ebb347cc1ded82a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0100090000-c2fc91ec533c41e5b2262016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0200290000-b42ae6f6676a0e4769272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uy0-0711490000-e5e1eeac1b8cf327ae1e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0001490000-2f9ae1ea51f475877eb92021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uyi-0144790000-a2cb4dd5ef37dafcc5e72021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ge9-2227900000-d67da4f6209eb664d7642021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0010090000-784ae07a3c648f0c4dad2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0223090000-9b62344a2c7ac7de985a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1579430000-968394fa76e6f4361e0a2021-10-21View 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID5-HYDROXYCAPSANTHIN
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
Processing...
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).