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Record Information
Version2.0
Created at2022-09-06 04:36:35 UTC
Updated at2022-09-06 04:36:35 UTC
NP-MRD IDNP0225782
Secondary Accession NumbersNone
Natural Product Identification
Common Name[7-(dihydroxymethylidene)-11-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,9(13),10-tetraen-4-ylidene][(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxidanium
Description[7-(Dihydroxymethylidene)-11-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0⁵,¹³]Trideca-1(12),5,9(13),10-tetraen-4-ylidene][(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxidanium belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. [7-(dihydroxymethylidene)-11-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,9(13),10-tetraen-4-ylidene][(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxidanium is found in Fragaria ananassa. [7-(Dihydroxymethylidene)-11-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0⁵,¹³]Trideca-1(12),5,9(13),10-tetraen-4-ylidene][(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxidanium is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H21O12
Average Mass501.4190 Da
Monoisotopic Mass501.10275 Da
IUPAC Name[7-(dihydroxymethylidene)-11-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,9(13),10-tetraen-4-ylidene][(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxidanium
Traditional Name[7-(dihydroxymethylidene)-11-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,9(13),10-tetraen-4-ylidene][(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxidanium
CAS Registry NumberNot Available
SMILES
[H][C@]1(CO)O[C@@]([H])([O+]=C2C(OC3=CC(O)=CC4=C3C2=CC(O4)=C(O)O)=C2C=CC(=O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C24H20O12/c25-8-16-18(28)19(29)20(30)24(35-16)36-22-12-7-15(23(31)32)33-13-5-11(27)6-14(17(12)13)34-21(22)9-1-3-10(26)4-2-9/h1-7,16,18-20,24-25,28-30H,8H2,(H2-,27,31,32)/p+1/t16-,18-,19+,20-,24+/m1/s1
InChI KeyAYWDHXXMLNALDA-KXJGTOPRSA-O
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Fragaria x ananassaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Benzopyran
  • 1-benzopyran
  • P-quinomethane
  • Quinomethane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Oxane
  • Benzenoid
  • Heteroaromatic compound
  • Ketone
  • Secondary alcohol
  • Cyclic ketone
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.92ALOGPS
logP-2.4ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area220.51 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity145.58 m³·mol⁻¹ChemAxon
Polarizability46.98 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]