precursor

Showing entry for Fucofuroeckol B

Identification

PhytoHub ID
PHUB001677
Name
Fucofuroeckol B
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
478.365
Monoisotopic Mass
478.053611271
Chemical Formula
C24H14O11
IUPAC Name
19-(3,5-dihydroxyphenoxy)-10,14,21-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-2,5,7,16,18-pentol
InChI Key
RGNBIKVVGUORSW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H
SMILES
OC1=CC(O)=C2C(OC3=CC4=C(OC5=C(O4)C(O)=CC(O)=C5OC4=CC(O)=CC(O)=C4)C(O)=C23)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.05e-01 g/l
LogS (ALOGPS)
-2.90
LogP (ALOGPS)
3.56
Hydrogen Acceptors
7
Hydrogen Donors
7
Rotatable Bond Count
2
Polar Surface Area
182.44
Refractivity
117.75750000000001
Polarizability
45.58240591002672
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.8269362708293007
pKa (strongest acidic)
6.8545097742129455
Number of Rings
6
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Tannins
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Tannins
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Diarylethers", "Dibenzo-p-dioxins", "Dibenzofurans", "Furans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Oxacyclic compounds", "Phenol ethers", "Phenoxy compounds", "Polyols", "Resorcinols"]
External Descriptor Annotations
["tannin"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Diaryl ether", "Dibenzo-p-dioxin", "Dibenzofuran", "Ether", "Furan", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Resorcinol", "Tannin"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0020900000-784ebd38396a026f23152019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0020900000-8cb4b877c8e532c73c662019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0170-2981100000-cd9100b5d6a96c4a89532019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-2b07d58ee2f523106ae32019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0650900000-74e48e8efe7a43a0e51f2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2920000000-4c2a1806aed48cff4f712019-02-23View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back