| Common Name |
Angelicolide
| Description |
Angelicolide is found in herbs and spices. Angelicolide is a constituent of roots of Angelica glauca.Angelicolide belongs to the family of Butenolides. These are dihydrofurans with a carbonyk group at the C2 carbon atom.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29317 (Angelicolide)
| Synonyms |
Not Available
| Chemical Formlia |
C24H28O4
| Average Molecliar Weight |
380.4767
| Monoisotopic Molecliar Weight |
380.198759384
| IUPAC Name |
3,4-dipropyl-6,6,7,7-tetrahydro-3H,3H-dispiro[2-benzofuran-1,1-cyclobutane-2,1-[2]benzofuran]-3,3-dione
| Traditional Name |
3,4-dipropyl-6,6,7,7-tetrahydrodispiro[2-benzofuran-1,1-cyclobutane-2,1-[2]benzofuran]-3,3-dione
| CAS Registry Number |
90826-58-7
| SMILES |
CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C11OC(=O)C2=C1CCC=C2
| InChI Identifier |
InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3
| InChI Key |
LSDFCPDLBLFHAT-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Isobenzofurans
| Direct Parent |
Isobenzofurans
| Alternative Parents |
Dicarboxylic acids and derivatives
Butenolides
Enoate esters
Lactones
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Isobenzofuran
2-furanone
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound
| Molecliar Framework |
Aliphatic 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 Point157 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0051 mg/mLALOGPS
logP5.33ALOGPS
logP5.19ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity108.84 m3·mol-1ChemAxon
Polarizability42.55 Å3ChemAxon
Number of Rings5ChemAxon
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 |
FDB000378
| KNApSAcK ID |
Not Available
| Chemspider ID |
432655
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29317
| Metagene Link |
HMDB29317
| METLIN ID |
Not Available
| PubChem Compound |
494308
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: APS-2-79
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: 25342126