| Common Name |
Farnesiferol B
| Description |
Farnesiferol B is found in green vegetables. Farnesiferol B is a constituent of Ferlia assa-foetida (asafoetida).Farnesiferol b belongs to the family of Coumarins and Derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29489 (Farnesiferol B)
| Synonyms |
| Value |
Source |
7-[[3-Methyl-5-(3-hydroxy-2,2-dimethyl-6-methylene)cyclohexyl-2-pentenyl]oxy]-2H-1-benzopyran-2-one, 9ciHMDB
KopeodinHMDB
| Chemical Formlia |
C24H30O4
| Average Molecliar Weight |
382.4926
| Monoisotopic Molecliar Weight |
382.214409448
| IUPAC Name |
7-{[(2Z)-5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one
| Traditional Name |
7-{[(2Z)-5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one
| CAS Registry Number |
54990-68-0
| SMILES |
CC(CCC1C(=C)CCC(O)C1(C)C)=CCOC1=CC2=C(C=CC(=O)O2)C=C1
| InChI Identifier |
InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13-
| InChI Key |
XXKXCRGLMFAXTK-SSZFMOIBSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as terpene lactones. These are prenol lipids containing a lactone ring.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Lipids and lipid-like moleclies
| Sub Class |
Prenol lipids
| Direct Parent |
Terpene lactones
| Alternative Parents |
Sesquiterpenoids
Coumarins and derivatives
1-benzopyrans
Pyranones and derivatives
Alkyl aryl ethers
Benzenoids
Heteroaromatic compounds
Secondary alcohols
Lactones
Cyclic alcohols and derivatives
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Terpene lactone
Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Lactone
Secondary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
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 |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point112.5 – 113.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0036 mg/mLALOGPS
logP5.3ALOGPS
logP4.77ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)19.58ChemAxon
pKa (Strongest Basic)-0.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity112.35 m3·mol-1ChemAxon
Polarizability43.26 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 |
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 |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000621
| KNApSAcK ID |
C00034507
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29489
| Metagene Link |
HMDB29489
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Bretylium (tosylate)
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: 25740288
