| Common Name |
Dolichin B
| Description |
Dolichin A is found in cowpea. Dolichin A is isolated from bacteria-inocliated leaves of Dolichos biflorus (papadi) Dolichin B belongs to the family of Lignans and Norlignans. These are plant products of lowA molecliar weightA formed primarily fromA oxidative couplingA of twoA p-propylphenol moieties[1].
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29468 (Dolichin B)
| Synonyms |
Not Available
| Chemical Formlia |
C20H20O5
| Average Molecliar Weight |
340.3698
| Monoisotopic Molecliar Weight |
340.13107375
| IUPAC Name |
15-(2-hydroxy-3-methylbut-3-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol
| Traditional Name |
15-(2-hydroxy-3-methylbut-3-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol
| CAS Registry Number |
78859-49-1
| SMILES |
CC(=C)C(O)CC1=C(O)C=CC2=C1OC1C2COC2=C1C=CC(O)=C2
| InChI Identifier |
InChI=1S/C20H20O5/c1-10(2)17(23)8-14-16(22)6-5-12-15-9-24-18-7-11(21)3-4-13(18)20(15)25-19(12)14/h3-7,15,17,20-23H,1,8-9H2,2H3
| InChI Key |
LRCYZCCKRIVTHN-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Isoflavonoids
| Direct Parent |
Pterocarpans
| Alternative Parents |
Lignans, neolignans and related compounds
Isoflavanols
1-benzopyrans
Coumarans
Benzofurans
Alkyl aryl ethers
1-hydroxy-2-unsubstituted benzenoids
Secondary alcohols
Oxacyclic compounds
Hydrocarbon derivatives
| Substituents |
Pterocarpan
Isoflavanol
Neolignan skeleton
Isoflavan
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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 |
Cytoplasm
Extracellliar
| 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 Solubility0.17 mg/mLALOGPS
logP2.35ALOGPS
logP2.92ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.26ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity93.26 m3·mol-1ChemAxon
Polarizability35.76 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, Positivesplash10-00dl-1029000000-23fd4d423c777d232389View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-00xr-9133000000-50b99461ff9cbb159265View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-006w-9220000000-0cf61dce5f51499a6715View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-000i-0019000000-5cce1e65c3e385aac1ebView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0a4r-2095000000-c0915fd11ddf625d7dcdView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-014r-9230000000-5caf140dbd60d2255722View in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| 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 |
FDB000590
| KNApSAcK ID |
C00009647
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29468
| Metagene Link |
HMDB29468
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Sapropterin (dihydrochloride)
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: 2213832
