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Showing Compound Foeniculoside X (FDB001867)

Record Information
Version1.0
Creation date2010-04-08 22:05:08 UTC
Update date2019-11-26 02:56:42 UTC
Primary IDFDB001867
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFoeniculoside X
DescriptionFoeniculoside x is a member of the class of compounds known as tetracenequinones. Tetracenequinones are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Foeniculoside x is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Foeniculoside x can be found in fennel, which makes foeniculoside x a potential biomarker for the consumption of this food product.
CAS Number946617-64-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.25ALOGPS
logP1.5ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)8.91ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area165.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity120.66 m³·mol⁻¹ChemAxon
Polarizability47.5 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H22O11
IUPAC namemethyl (6aR,7S,10aR)-6a,7,12-trihydroxy-3,8,10a-trimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate
InChI IdentifierInChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1
InChI KeyQSPIPUXWSNFXCK-AGILITTLSA-N
Isomeric SMILESCOC(=O)C1=C(C)C2=C(O)C3=C(C=C2C=C1OC)C(=O)[C@@]1(O)[C@H](O)C(OC)=CC(=O)[C@@]1(OC)C3=O
Average Molecular Weight486.4249
Monoisotopic Molecular Weight486.116211546
Classification
Description Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthacenes
Sub ClassTetracenequinones
Direct ParentTetracenequinones
Alternative Parents
Substituents
  • Tetracenequinone
  • Anthracene carboxylic acid or derivatives
  • Anthracene carboxylic acid
  • 1,4-anthraquinone
  • 9,10-anthraquinone
  • 2-naphthalenecarboxylic acid or derivatives
  • 2-naphthalenecarboxylic acid
  • 1-naphthol
  • O-methoxybenzoic acid or derivatives
  • Tetralin
  • Naphthalene
  • Aryl alkyl ketone
  • Aryl ketone
  • Quinone
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Cyclohexenone
  • Vinylogous ester
  • Vinylogous acid
  • Methyl ester
  • Tertiary alcohol
  • Ketone
  • Carboxylic acid ester
  • 1,2-diol
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Polyol
  • Carbonyl group
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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, Positivesplash10-000i-0000900000-8214fecb9b8d358d8f4d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0010900000-f0748ca032e2c1f4c9092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000m-2025900000-af8947ec3f12eb0b4de92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-972914cf472b839f2e202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-ea5af6df1ff6bdf11b752016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3023900000-0a8dd6456d03ce4804782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0000900000-b6c40843d2b92c70bbfd2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05di-0002900000-6a82a2e42521ebb6e6502021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00g0-4359800000-204e04a6c450497916132021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-6a828bd457b661bfbaf12021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-0016900000-0018d49fddf65eee68c92021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053l-6006900000-a091b1d5921542f469b72021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC12380
Pubchem Compound ID129395
Pubchem Substance IDNot Available
ChEBI ID32209
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00034516
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.