| Common Name |
Ginkgotoxin
| Description |
Ginkgotoxin is found in fats and oils. Ginkgotoxin is isolated from seeds of maidenhair tree Ginkgo bilobaGinkgotoxin belongs to the family of Pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by an hydroxymethyl group.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29455 (Ginkgotoxin)
| Synonyms |
| Value |
Source |
3-Hydroxy-5-hydroxymethyl-4-methoxymethyl-2-methylpyridineHMDB
4'-MethoxypyridoxineHMDB
4-MethoxymethylpyridoxineHMDB
4-MethoxypyridoxineHMDB
4-O-MethoxypyridoxineHMDB
5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanolHMDB
5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanol, 9ciHMDB
4-Methoxymethylpyridoxine hydrochlorideMeSH
4-O-MethylpyridoxineMeSH
| Chemical Formlia |
C9H13NO3
| Average Molecliar Weight |
183.2044
| Monoisotopic Molecliar Weight |
183.089543287
| IUPAC Name |
5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol
| Traditional Name |
ginkgotoxin
| CAS Registry Number |
1464-33-1
| SMILES |
COCC1=C(CO)C=NC(C)=C1O
| InChI Identifier |
InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3
| InChI Key |
SVINQHQHARVZFF-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Pyridines and derivatives
| Direct Parent |
Pyridoxines
| Alternative Parents |
Methylpyridines
Hydroxypyridines
Heteroaromatic compounds
Dialkyl ethers
Azacyclic compounds
Primary alcohols
Organopnictogen compounds
Organonitrogen compounds
Hydrocarbon derivatives
Aromatic alcohols
| Substituents |
Pyridoxine
Methylpyridine
Hydroxypyridine
Heteroaromatic compound
Dialkyl ether
Ether
Azacycle
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Toxic Substance
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point181 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility13.5 mg/mLALOGPS
logP-0.08ALOGPS
logP-0.31ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)8.59ChemAxon
pKa (Strongest Basic)5.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.58 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.86 m3·mol-1ChemAxon
Polarizability19.18 Å3ChemAxon
Number of Rings1ChemAxon
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 |
Cytoplasm
Extracellliar
| 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 |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000576
| KNApSAcK ID |
Not Available
| Chemspider ID |
69046
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29455
| Metagene Link |
HMDB29455
| METLIN ID |
Not Available
| PubChem Compound |
76581
| PDB ID |
GT0
| ChEBI ID |
714289
Product: FPTQ
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: 3096686
