| Common Name |
(-)-Farnesiferol C
| Description |
(-)-Farnesiferol C is found in green vegetables. (-)-Farnesiferol C is a constituent of Ferlia assa-foetida (asafoetida).(-)-Farnesiferol C 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 HMDB29490 ((-)-Farnesiferol C)
| Synonyms |
| Value |
Source |
Farnesiferol CHMDB
| Chemical Formlia |
C24H30O4
| Average Molecliar Weight |
382.4926
| Monoisotopic Molecliar Weight |
382.214409448
| IUPAC Name |
7-{[(2Z)-3-methyl-5-{1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl]oxy}-2H-chromen-2-one
| Traditional Name |
7-{[(2Z)-3-methyl-5-{1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl]oxy}chromen-2-one
| CAS Registry Number |
512-17-4
| SMILES |
CC(CCC1C2(C)CCC(O2)C1(C)C)=CCOC1=CC2=C(C=CC(=O)O2)C=C1
| InChI Identifier |
InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12-
| InChI Key |
OCHZHKVSLMBEJP-VBKFSLOCSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 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).
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Coumarins and derivatives
| Direct Parent |
Coumarins and derivatives
| Alternative Parents |
1-benzopyrans
Pyranones and derivatives
Alkyl aryl ethers
Benzenoids
Tetrahydrofurans
Heteroaromatic compounds
Lactones
Oxacyclic compounds
Dialkyl ethers
Organic oxides
Hydrocarbon derivatives
| Substituents |
Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Tetrahydrofuran
Lactone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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 Point83.5 – 84.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.000461 mg/mLALOGPS
logP6.15ALOGPS
logP4.97ChemAxon
logS-5.9ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity110.74 m3·mol-1ChemAxon
Polarizability42.91 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 |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000622
| KNApSAcK ID |
C00034508
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29490
| Metagene Link |
HMDB29490
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: LOXO-101
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: 17673606
