Palmidin C (CHEM027999)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:08:56 UTC
Update Date2016-11-09 01:18:35 UTC
Accession NumberCHEM027999
Identification
Common NamePalmidin C
ClassSmall Molecule
DescriptionPalmidin C is found in green vegetables. Palmidin C is from roots of Rheum palmatum (Turkey rhubarb), also cascara.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Emodin-chrysophanol bianthroneHMDB
Chemical FormulaC30H22O7
Average Molecular Mass494.492 g/mol
Monoisotopic Mass494.137 g/mol
CAS Registry Number17177-86-5
IUPAC Name10-(4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl)-1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracen-9-one
Traditional Name10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
SMILESCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC(C)=C2)C(=O)C2=C1C=C(O)C=C2O
InChI IdentifierInChI=1S/C30H22O7/c1-12-6-16-23(15-4-3-5-19(32)25(15)29(36)26(16)20(33)8-12)24-17-7-13(2)9-21(34)27(17)30(37)28-18(24)10-14(31)11-22(28)35/h3-11,23-24,31-35H,1-2H3
InChI KeyVUUFXTUVVIEIMH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Ketone
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.0037 g/LALOGPS
logP4.44ALOGPS
logP8.43ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)7.92ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity138.71 m³·mol⁻¹ChemAxon
Polarizability49.58 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-07vr-1281900000-60b84263460558157ae2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-5113139000-4674d844ae63ee4ab2e8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-9cbc6690877d10dcc774Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fba-0464900000-9555e8f745ab2830c028Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kcl-0692500000-8ab13fad97606803a542Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-743cfcec37efb178736cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-58bb02ad91af6a889774Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004r-1026900000-f64fd34d31cbfb12d8b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-7c8023388dce204d5cc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0000900000-b542df7052a67f8b9916Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-0000900000-57673064979394222e55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-fffd914d98886f9b0a9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-4e2fc65296b4df93d454Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap0-1104900000-58514c6b70e5e32fa394Spectrum
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 IDHMDB0033864
FooDB IDFDB012048
Phenol Explorer IDNot Available
KNApSAcK IDC00057138
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4478487
ChEBI ID169358
PubChem Compound ID5320386
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.