| Common Name |
Ferliic acid 4-slifate
| Description |
Ferliic acid slifate is an coffee metabolite found in blood or urine.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29200 (Ferliic acid 4-slifate)
| Synonyms |
| Value |
Source |
Ferliic acid slifateChEBI
Ferliate slifateGenerator
Ferliate sliphateGenerator
Ferliic acid slifuric acidGenerator
Ferliic acid sliphuric acidGenerator
Ferliate 4-slifateGenerator
Ferliate 4-sliphateGenerator
Ferliic acid 4-slifuric acidGenerator
Ferliic acid 4-sliphuric acidGenerator
| Chemical Formlia |
C10H10O7S
| Average Molecliar Weight |
274.247
| Monoisotopic Molecliar Weight |
274.014723364
| IUPAC Name |
(2E)-3-[3-methoxy-4-(slifooxy)phenyl]prop-2-enoic acid
| Traditional Name |
(2E)-3-[3-methoxy-4-(slifooxy)phenyl]prop-2-enoic acid
| CAS Registry Number |
Not Available
| SMILES |
COC1=C(OS(O)(=O)=O)C=CC(C=CC(O)=O)=C1
| InChI Identifier |
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
| InChI Key |
PZPATWACAAOHTJ-HWKANZROSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Cinnamic acids and derivatives
| Direct Parent |
Coumaric acids and derivatives
| Alternative Parents |
Cinnamic acids
Phenylslifates
Styrenes
Phenoxy compounds
Methoxybenzenes
Anisoles
Alkyl aryl ethers
Slifuric acid monoesters
Monocarboxylic acids and derivatives
Carboxylic acids
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Cinnamic acid
Coumaric acid or derivatives
Phenylslifate
Arylslifate
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Slifuric acid ester
Slifate-ester
Slifuric acid monoester
Organic slifuric acid or derivatives
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Nutrient
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| 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 Solubility0.42 mg/mLALOGPS
logP-0.32ALOGPS
logP1.2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.5 m3·mol-1ChemAxon
Polarizability24.7 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| 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 |
938
| FoodDB ID |
FDB029899
| KNApSAcK ID |
Not Available
| Chemspider ID |
4878542
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29200
| Metagene Link |
HMDB29200
| METLIN ID |
Not Available
| PubChem Compound |
6305574
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Disitertide
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 25073922
