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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:41:58 UTC
Update Date2019-07-23 06:31:38 UTC
HMDB IDHMDB0040155
Secondary Accession Numbers
  • HMDB40155
Metabolite Identification
Common NameParadisin C
DescriptionParadisin C is found in citrus. Paradisin C is a constituent of grapefruit juice (Citrus paradisi).
Structure
Data?1563863498
SynonymsNot Available
Chemical FormulaC42H46O11
Average Molecular Weight726.819
Monoisotopic Molecular Weight726.304012301
IUPAC Name4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
Traditional Name4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one
CAS Registry NumberNot Available
SMILES
C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2
InChI Identifier
InChI=1S/C42H46O11/c1-25(7-10-35(43)40(3,4)45)14-19-49-39-28-13-18-42(51-34(28)24-32-30(39)17-22-47-32)52-36(41(5,6)53-42)11-8-26(2)15-20-48-38-27-9-12-37(44)50-33(27)23-31-29(38)16-21-46-31/h9,12-18,21-24,35-36,43,45H,7-8,10-11,19-20H2,1-6H3/b25-14+,26-15+
InChI KeyXJFYVHQSQCXVIW-LVSXPEEVSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentPsoralens
Alternative Parents
Substituents
  • Psoralen
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Fatty alcohol
  • Alkyl aryl ether
  • Carboxylic acid orthoester
  • Ortho ester
  • Pyranone
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Meta-dioxolane
  • Tertiary alcohol
  • Furan
  • Heteroaromatic compound
  • Orthocarboxylic acid derivative
  • 1,2-diol
  • Lactone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

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
Water Solubility0.0058 g/LALOGPS
logP6.59ALOGPS
logP7.3ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)13.84ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area139.19 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity200.45 m³·mol⁻¹ChemAxon
Polarizability80.28 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xs-0179001200-dfb7b2d83880cf9760dcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fxw-2493011100-2d6bae32c10385f50a0aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-7192000000-b46c04a98e89183cb6a7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kdi-0159032700-38123107eb2c8fb729f4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-0391051200-e850201b1f0b6c3fc485JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-114i-1931010000-32bfb20e62bbe584741aJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019861
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24788952
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .