| Common Name |
Furocoumarinic acid glucoside
| Description |
Furocoumarinic acid glucoside is found in fruits. Furocoumarinic acid glucoside is reported from Ficus carica (fig) Furocoumarinic acid glucoside belongs to the family of Glycosyl Compounds. These are carbohydrate derivatives in which a sugar group is bonded through its anmoeric carbonA to another group via a C-, S-,N-,O-, or Se- glycosidic bond.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29601 (Furocoumarinic acid glucoside)
| Synonyms |
Not Available
| Chemical Formlia |
C17H18O9
| Average Molecliar Weight |
366.3194
| Monoisotopic Molecliar Weight |
366.095082174
| IUPAC Name |
(2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoic acid
| Traditional Name |
(2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoic acid
| CAS Registry Number |
Not Available
| SMILES |
OCC1OC(OC2=C(C=CC(O)=O)C=C3C=COC3=C2)C(O)C(O)C1O
| InChI Identifier |
InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1+
| InChI Key |
XRLPSAYLYDMYGX-OWOJBTEDSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic oxygen compounds
| Sub Class |
Organooxygen compounds
| Direct Parent |
Phenolic glycosides
| Alternative Parents |
Coumaric acids
Hexoses
O-glycosyl compounds
Benzofurans
Styrenes
Oxanes
Heteroaromatic compounds
Furans
Secondary alcohols
Acetals
Monocarboxylic acids and derivatives
Polyols
Carboxylic acids
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives
Primary alcohols
Carbonyl compounds
| Substituents |
Phenolic glycoside
Coumaric acid
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Benzofuran
Styrene
Monosaccharide
Oxane
Benzenoid
Furan
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point125 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.6 mg/mLALOGPS
logP-0.14ALOGPS
logP-0.28ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area149.82 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.03 m3·mol-1ChemAxon
Polarizability35.19 Å3ChemAxon
Number of Rings3ChemAxon
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 |
FDB000766
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29601
| Metagene Link |
HMDB29601
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: BMS-582949 (hydrochloride)
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: 2909748