Rheidin A (CHEM031862)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:58:38 UTC
Update Date2016-11-09 01:19:20 UTC
Accession NumberCHEM031862
Identification
Common NameRheidin A
ClassSmall Molecule
DescriptionRheidin A is found in green vegetables. Rheidin A is isolated from Turkey rhubarb.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
9,9',10,10'-tetrahydro-2',4,4',5,5'-Pentahydroxy-7'-methyl-10,10'-dioxo-[9,9'-bianthracene]-2-carboxylic acidHMDB
Reidin aHMDB
2',4,4',5,5'-Pentahydroxy-7'-methyl-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2-carboxylateGenerator
Chemical FormulaC30H20O9
Average Molecular Mass524.474 g/mol
Monoisotopic Mass524.111 g/mol
CAS Registry NumberNot Available
IUPAC Name4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9,10-dihydroanthracen-9-yl)-9,10-dihydroanthracene-2-carboxylic acid
Traditional Name4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-9H-anthracene-2-carboxylic acid
SMILESCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O
InChI IdentifierInChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39)
InChI KeyRRIVQXPGYSPESH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthracenecarboxylic acids and derivatives
Direct ParentAnthracenecarboxylic acids
Alternative Parents
Substituents
  • Anthracene carboxylic acid
  • 2-naphthalenecarboxylic acid or derivatives
  • 2-naphthalenecarboxylic acid
  • Hydroxybenzoic acid
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.0058 g/LALOGPS
logP3.97ALOGPS
logP7.58ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area172.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity140.92 m³·mol⁻¹ChemAxon
Polarizability50.66 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-0150930000-f30054a4191bc6e1cfeaSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0ufu-2102029000-0da40cdd343d8cc9a465Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000390000-d09a932660d333c02fa3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0570-0462960000-0d839945680174bcd4f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-029i-0692700000-f46cfa6b235a5d0d9a66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000390000-664fe0c265873d1b19d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-0000950000-78b07033e07f799159f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08g3-1003910000-6515021146d5a9ea1f96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000190000-be4ff1c4a93f4829c336Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000290000-cf86a95e80e1be412279Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000910000-d5a56aeea60bfc84d803Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0000090000-275a5aec68482c279fedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0000090000-fdd69283936c97add64fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054k-0000920000-b8a6c030c17820bc428eSpectrum
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 IDHMDB0038507
FooDB IDFDB017884
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4478877
ChEBI IDNot Available
PubChem Compound ID5320957
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.