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