Rhein
precursor
Showing entry for Rhein
Identification
- PhytoHub ID
- PHUB002553
- Name
- Rhein
- Systematic Name
- 4,5-Dihydroxyanthraquinone-2-carboxylic acid
- Synonyms
- 9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthracenecarboxylic acid
- Chrysazin-3-carboxylic acid
- CAS Number
- 478-43-3
- Average Mass
- 284.223
- Monoisotopic Mass
- 284.032087978
- Chemical Formula
- C15H8O6
- IUPAC Name
- 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
- InChI Key
- FCDLCPWAQCPTKC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)
- SMILES
OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
- Structure
Structure for Rhein
Calculated Properties
- Solubility (ALOGPS)
- 2.14e-01 g/l
- LogS (ALOGPS)
- -3.12
- LogP (ALOGPS)
- 2.18
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 111.9
- Refractivity
- 72.369
- Polarizability
- 26.62130457292816
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.646915529565238
- pKa (strongest acidic)
- 3.3987740112758105
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 10168
- ChEBI
- 8825
- HMDB
- HMDB0032876
- FooDB (Compounds)
- FDB010856
Taxonomy as Food Phytochemical
- Family
- Not Available
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Anthracenes
- Super-class
- Benzenoids
- Sub-class
- Anthracenecarboxylic acids and derivatives
- Direct Parent Name
- Anthracenecarboxylic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Anthraquinones", "Aryl ketones", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxybenzoic acid derivatives", "Monocarboxylic acids and derivatives", "Naphthalenecarboxylic acids", "Organic oxides", "Vinylogous acids"]
- External Descriptor Annotations
- ["Anthracenes and phenanthrenes", "Anthraquinone type", "anthracenes"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2-naphthalenecarboxylic acid", "2-naphthalenecarboxylic acid or derivatives", "9,10-anthraquinone", "Anthracene carboxylic acid", "Anthraquinone", "Aromatic homopolycyclic compound", "Aryl ketone", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Ketone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Garden rhubarb | Vegetables, Other vegetables | Publications | Show | |
| rhubarb | Vegetables, Other vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available