Palmidin B (CHEM028147)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:15:05 UTC
Update Date2016-11-09 01:18:37 UTC
Accession NumberCHEM028147
Identification
Common NamePalmidin B
ClassSmall Molecule
DescriptionPalmidin B is found in green vegetables. Palmidin B is isolated from roots of Rheum palmatum (Turkey rhubarb) also cascara (Rhamnus purshiana).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,4',5,5'-Tetrahydroxy-2-(hydroxymethyl)-2'-methyl-[9,9'-bianthracene]-10,10'(9H,9'H)-dione, 9ciHMDB
Aloeemodin-chrysophanol bianthroneHMDB
Chemical FormulaC30H22O7
Average Molecular Mass494.492 g/mol
Monoisotopic Mass494.137 g/mol
CAS Registry Number17062-56-5
IUPAC Name10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-1,8-dihydroxy-3-methyl-9,10-dihydroanthracen-9-one
Traditional Name10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methyl-10H-anthracen-9-one
SMILESCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI IdentifierInChI=1S/C30H22O7/c1-13-8-17-23(15-4-2-6-19(32)25(15)29(36)27(17)21(34)9-13)24-16-5-3-7-20(33)26(16)30(37)28-18(24)10-14(12-31)11-22(28)35/h2-11,23-24,31-35H,12H2,1H3
InChI KeyAGYHUJLPTURBHW-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
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Solubility0.0033 g/LALOGPS
logP3.99ALOGPS
logP7.46ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity138.5 m³·mol⁻¹ChemAxon
Polarizability49.25 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, Positivesplash10-03y0-0240900000-3ef5e032eb2ae8a244b2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-1111029000-a86ed7a83bc2941feea0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0000900000-92006d8647725337d3bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0231900000-3d1439348ad8442c9f09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06fr-0785900000-88760bc5f36f5f0e134bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-c53c43d1e7b21abe8e67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01r6-0000900000-0cff28335db17e039858Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01rg-1136900000-f1b481feabf76480aa81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-49c39a353574943f4a85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0000900000-ca695a36108a775533c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gds-0132900000-81965cb217a0b6ac7966Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-7c8023388dce204d5cc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-0000900000-e372e964ceddcf13695aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-0000900000-242129b31ad0d0f9a82eSpectrum
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 IDHMDB0034037
FooDB IDFDB012279
Phenol Explorer IDNot Available
KNApSAcK IDC00054855
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4478486
ChEBI ID175809
PubChem Compound ID5320385
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.