| Common Name |
5,5,6,6-Tetrahydroxy-3,3-biindolyl
| Description |
3,3-Bi-1H-indole-5,5,6,6-tetrol is found in root vegetables. 3,3-Bi-1H-indole-5,5,6,6-tetrol is a constituent of beetroot peel, Beta vligaris.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29301 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)
| Synonyms |
Not Available
| Chemical Formlia |
C16H12N2O4
| Average Molecliar Weight |
296.2775
| Monoisotopic Molecliar Weight |
296.079706882
| IUPAC Name |
3-(5,6-dihydroxy-1H-indol-3-yl)-1H-indole-5,6-diol
| Traditional Name |
3-(5,6-dihydroxy-1H-indol-3-yl)-1H-indole-5,6-diol
| CAS Registry Number |
Not Available
| SMILES |
OC1=CC2=C(C=C1O)C(=CN2)C1=CNC2=C1C=C(O)C(O)=C2
| InChI Identifier |
InChI=1S/C16H12N2O4/c19-13-1-7-9(5-17-11(7)3-15(13)21)10-6-18-12-4-16(22)14(20)2-8(10)12/h1-6,17-22H
| InChI Key |
UHYVKNUCMCSKMR-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Indoles and derivatives
| Direct Parent |
Hydroxyindoles
| Alternative Parents |
Indoles
1-hydroxy-2-unsubstituted benzenoids
Substituted pyrroles
Heteroaromatic compounds
Azacyclic compounds
Organopnictogen compounds
Organooxygen compounds
Organonitrogen compounds
Hydrocarbon derivatives
| Substituents |
Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Food
| Biofunction |
Nutrient
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.33 mg/mLALOGPS
logP2.51ALOGPS
logP2.6ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.39ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area112.5 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity81.29 m3·mol-1ChemAxon
Polarizability29.78 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
662
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB017736
| KNApSAcK ID |
Not Available
| Chemspider ID |
10209313
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29301
| Metagene Link |
HMDB29301
| METLIN ID |
Not Available
| PubChem Compound |
21590181
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Sinapine (thiocyanate)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 1331590
