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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:41:58 UTC
Update Date2022-03-07 02:56:29 UTC
HMDB IDHMDB0040155
Secondary Accession Numbers
  • HMDB40155
Metabolite Identification
Common NameParadisin C
DescriptionParadisin C 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. Paradisin C has been detected, but not quantified in, citrus. This could make paradisin C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Paradisin C.
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
Description 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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+267.22931661259
DarkChem[M-H]-257.20931661259
DeepCCS[M+H]+268.61730932474
DeepCCS[M-H]-266.54530932474
DeepCCS[M-2H]-300.06130932474
DeepCCS[M+Na]+274.35730932474
AllCCS[M+H]+270.532859911
AllCCS[M+H-H2O]+270.132859911
AllCCS[M+NH4]+270.832859911
AllCCS[M+Na]+270.932859911
AllCCS[M-H]-241.232859911
AllCCS[M+Na-2H]-244.332859911
AllCCS[M+HCOO]-247.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Paradisin CC\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)O26731.3Standard polar33892256
Paradisin CC\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)O25113.3Standard non polar33892256
Paradisin CC\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)O25507.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Paradisin C GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paradisin C GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paradisin C GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paradisin C GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Paradisin C GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 10V, Positive-QTOFsplash10-03xs-0179001200-dfb7b2d83880cf9760dc2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 20V, Positive-QTOFsplash10-0fxw-2493011100-2d6bae32c10385f50a0a2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 40V, Positive-QTOFsplash10-014j-7192000000-b46c04a98e89183cb6a72017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 10V, Negative-QTOFsplash10-0kdi-0159032700-38123107eb2c8fb729f42017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 20V, Negative-QTOFsplash10-0zfr-0391051200-e850201b1f0b6c3fc4852017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 40V, Negative-QTOFsplash10-114i-1931010000-32bfb20e62bbe584741a2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 10V, Negative-QTOFsplash10-004i-0010000900-c1c6234a89db65fb1e3f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 20V, Negative-QTOFsplash10-0a6r-8011015900-1aae0ac36e6f7178e3dd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 40V, Negative-QTOFsplash10-0zfr-6693032200-ed1fc5561482fd9475522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 10V, Positive-QTOFsplash10-0a4l-0113027900-af18a30a3746a50b67312021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 20V, Positive-QTOFsplash10-0f6x-2130029100-c96d46d39d54ab297a4b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paradisin C 40V, Positive-QTOFsplash10-0udi-2690010000-08719294bf61a01db4602021-09-24Wishart LabView Spectrum
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
FooDB IDFDB019861
KNApSAcK IDNot Available
Chemspider ID35014918
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24788952
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .