[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol (CHEM032477)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:25:25 UTC
Update Date2016-11-09 01:20:43 UTC
Accession NumberCHEM032477
Identification
Common Name[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol
ClassSmall Molecule
Description[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol is found in fruits. [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol is isolated from heartwood and bark of Tamarindus indica (tamarind).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[3,5,7,4'-Tetrahydroxyflavan-(4->8)]2-3,4,5,7,4'-pentahydroxyflavanHMDB
[4,8'':4'',8''''-terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol, 8ciHMDB
Chemical FormulaC45H38O16
Average Molecular Mass834.774 g/mol
Monoisotopic Mass834.216 g/mol
CAS Registry Number25713-96-6
IUPAC Name2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
Traditional Name2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
SMILESOC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C45H38O16/c46-20-7-1-17(2-8-20)41-38(56)35(30-24(50)13-23(49)14-29(30)59-41)31-25(51)15-26(52)32-36(39(57)42(60-44(31)32)18-3-9-21(47)10-4-18)33-27(53)16-28(54)34-37(55)40(58)43(61-45(33)34)19-5-11-22(48)12-6-19/h1-16,35-43,46-58H
InChI KeyPXMVHFKJSCHILV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative Parents
Substituents
  • C-type proanthocyanidin
  • B-type proanthocyanidin
  • Bi- and polyflavonoid skeleton
  • Leucoanthocyanidin-skeleton
  • Flavan-3-ol
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Flavan
  • Chromane
  • 1-benzopyran
  • Benzopyran
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP3.93ALOGPS
logP4.43ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.71ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area290.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity214.28 m³·mol⁻¹ChemAxon
Polarizability82.37 ųChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0010016090-3ffe7db32b8cd72a4e94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0101059420-5cb77cd022472443b4dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00c0-0201094110-00dd1485358364b4d186Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0110011190-be866cb53decf541f2ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-0591150530-7fdbc8582093afbde431Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-1972000000-3766f63a61c4d2f8c560Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000010090-e608ea0c444f6cc01c10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-0210034790-f4e0da4de6548fc9e682Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvj-1901005340-9b32ca463f73a45aa386Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000090-c03734789da504307c04Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000011390-9512d0ac5c8ac69a59b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-0320059350-6db685e727e98012a14fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039144
FooDB IDFDB018664
Phenol Explorer IDNot Available
KNApSAcK IDC00009065
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014751
ChEBI IDNot Available
PubChem Compound ID131752563
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.