Fucofuroeckol B
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
Structure for Fucofuroeckol B
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
External Links
No external links
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (127.0389705,2.606929104);(231.0287997,3.944726175);(233.0444498,3.550662103);(235.0600999,4.68191731);(247.0237144,6.329335519);(461.050323,6.643246928);(479.0608877,54.68879355) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (127.0389705,5.260979453);(215.0338851,4.038711638);(231.0287997,3.160278598);(233.0444498,4.423267237);(247.0237144,2.157107025);(353.0291937,3.061148981);(435.034673,2.266203534);(437.050323,2.140436307);(449.050323,6.290082861);(451.0659731,7.711162238);(461.050323,8.984873422);(479.0608877,31.21450223) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.494885183);(41.00219107,1.863000288);(67.01784114,3.519038473);(69.0334912,1.146687883);(83.01275576,1.735592042);(111.0440559,1.401067973);(127.0389705,5.627623015);(149.0233204,1.186211874);(173.0233204,2.572712235);(175.0389705,2.870768467);(187.0389705,2.56781011);(189.0182351,7.036475592);(191.0338851,3.633804043);(193.0495352,1.377195682);(199.0389705,2.053773668);(203.0338851,1.196650835);(205.0131497,1.270399862);(205.0495352,4.131359969);(215.0338851,1.173598769);(217.0495352,6.336704323);(229.0131497,2.280632868);(231.0287997,2.983967171);(233.0444498,2.060825555);(245.0080643,2.485820162);(247.0237144,1.826926434);(249.0393644,2.297355097);(309.0029789,2.158754082);(311.018629,2.135612084);(353.0291937,1.485104606);(437.050323,1.310371362);(461.050323,2.158082273) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (125.0244176,5.552719193);(263.0197261,1.494768607);(407.0408555,1.079340977);(435.0357701,0.9824826878);(449.0514202,2.138358357);(477.0463348,83.22379949) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (125.0244176,24.62249283);(213.0193322,6.728279161);(229.0142468,15.28464994);(407.0408555,1.995260651);(435.0357701,2.477420265);(449.0514202,11.50303751);(477.0463348,19.28726647) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,4.946178363);(57.03458836,4.76420669);(83.01385292,6.573137651);(125.0244176,46.71843825);(185.0244176,2.359696324);(213.0193322,4.161509235);(229.0142468,7.64704658);(269.0091615,3.288226319) |
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