| Common Name |
Asiminocin
| Description |
Blilanin is found in fruits. Blilanin is a constituent of the stem bark of Asimina triloba (pawpaw).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB31777 (Asiminocin)
| Synonyms |
Not Available
| Chemical Formlia |
C37H66O7
| Average Molecliar Weight |
622.9157
| Monoisotopic Molecliar Weight |
622.480854466
| IUPAC Name |
3-(13-{5-[5-(1,7-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one
| Traditional Name |
3-(13-{5-[5-(1,7-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-5H-furan-2-one
| CAS Registry Number |
174693-31-3
| SMILES |
CCCCC(O)CCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O
| InChI Identifier |
InChI=1S/C37H66O7/c1-3-4-19-30(38)20-15-13-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-12-10-8-6-5-7-9-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3
| InChI Key |
GANIEPAALYJCMH-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Lipids and lipid-like moleclies
| Sub Class |
Fatty Acyls
| Direct Parent |
Annonaceous acetogenins
| Alternative Parents |
Long-chain fatty alcohols
Butenolides
Tetrahydrofurans
Enoate esters
Secondary alcohols
Lactones
Oxacyclic compounds
Monocarboxylic acids and derivatives
Dialkyl ethers
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Aliphatic heteromonocyclic compound
| Molecliar Framework |
Aliphatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Food
| Biofunction |
Nutrient
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| 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 Solubility0.000588 mg/mLALOGPS
logP6.9ALOGPS
logP8.68ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)13.87ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 Å2ChemAxon
Rotatable Bond Count25ChemAxon
Refractivity176.4 m3·mol-1ChemAxon
Polarizability78.18 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
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 |
FDB020973
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB31777
| Metagene Link |
HMDB31777
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Lomitapide
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: 9832379