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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:30:43 UTC
Update Date2022-03-07 02:56:05 UTC
HMDB IDHMDB0039144
Secondary Accession Numbers
  • HMDB39144
Metabolite Identification
Common Name[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol
Description[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 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''. [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol has been detected, but not quantified in, fruits. This could make [4,8'':4'',8''''-terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol.
Structure
Data?1563863321
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 Weight834.7736
Monoisotopic Molecular Weight834.215985168
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
CAS Registry Number25713-96-6
SMILES
OC1C(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 Identifier
InChI=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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.28 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-306.09430932474
DeepCCS[M+Na]+280.38330932474
AllCCS[M+H]+282.132859911
AllCCS[M+H-H2O]+281.832859911
AllCCS[M+NH4]+282.332859911
AllCCS[M+Na]+282.332859911
AllCCS[M-H]-271.932859911
AllCCS[M+Na-2H]-276.332859911
AllCCS[M+HCOO]-281.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecolOC1C(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=C19991.1Standard polar33892256
[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecolOC1C(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=C14990.5Standard non polar33892256
[4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecolOC1C(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=C18663.6Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Positive-QTOFsplash10-00kr-0010016090-3ffe7db32b8cd72a4e942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Positive-QTOFsplash10-004i-0101059420-5cb77cd022472443b4df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Positive-QTOFsplash10-00c0-0201094110-00dd1485358364b4d1862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Negative-QTOFsplash10-001i-0110011190-be866cb53decf541f2cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Negative-QTOFsplash10-00dr-0591150530-7fdbc8582093afbde4312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Negative-QTOFsplash10-00fr-1972000000-3766f63a61c4d2f8c5602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Positive-QTOFsplash10-000i-0000010090-e608ea0c444f6cc01c102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Positive-QTOFsplash10-000j-0210034790-f4e0da4de6548fc9e6822021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Positive-QTOFsplash10-0pvj-1901005340-9b32ca463f73a45aa3862021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 10V, Negative-QTOFsplash10-001i-0000000090-c03734789da504307c042021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 20V, Negative-QTOFsplash10-001i-0000011390-9512d0ac5c8ac69a59b12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol 40V, Negative-QTOFsplash10-014j-0320059350-6db685e727e98012a14f2021-09-25Wishart 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 IDFDB018664
KNApSAcK IDC00009065
Chemspider ID35014751
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752563
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1874651
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.. .