Medioresinol
precursor
Showing entry for Medioresinol
Identification
- PhytoHub ID
- PHUB001729
- Name
- Medioresinol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 388.416
- Monoisotopic Mass
- 388.152203113
- Chemical Formula
- C21H24O7
- IUPAC Name
- 4-[(3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol
- InChI Key
- VJOBNGRIBLNUKN-ITZZLVQVSA-N
- InChI Identifier
InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21?/m0/s1
- SMILES
[H][C@]12COC(C3=CC(OC)=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1
- Structure
Structure for Medioresinol
Calculated Properties
- Solubility (ALOGPS)
- 3.95e-02 g/l
- LogS (ALOGPS)
- -3.99
- LogP (ALOGPS)
- 2.26
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 86.61000000000001
- Refractivity
- 101.56339999999999
- Polarizability
- 40.469644964840406
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.7713642401065877
- pKa (strongest acidic)
- 9.207220513876575
- Number of Rings
- 4
- Rule of Five
- Yes
- 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
- Lignans
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Furanoid lignans
- Super-class
- Lignans, neolignans and related compounds
- Sub-class
- Not Available
- Direct Parent Name
- Furanoid lignans
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Dialkyl ethers", "Dimethoxybenzenes", "Furofuran lignans", "Furofurans", "Hydrocarbon derivatives", "Methoxyphenols", "Oxacyclic compounds", "Oxolanes", "Phenoxy compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Dialkyl ether", "Dimethoxybenzene", "Ether", "Furanoid lignan", "Furofuran", "Furofuran lignan skeleton", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxolane", "Phenol", "Phenol ether", "Phenoxy compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (123.0440559,1.030689322);(135.0440559,2.472528992);(153.0546206,1.201368211);(165.0546206,3.111755346);(171.1015708,1.14453197);(173.1172208,0.8405834943);(203.0702706,1.235458366);(205.0859207,1.201466094);(233.0808353,1.387461533);(235.0964854,2.023807171);(357.1332648,3.800864075);(359.1489149,2.058196031);(361.1645649,1.854734084);(371.1489149,1.811455961);(373.1281794,0.849690098);(389.1594796,54.55455789) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (55.01784114,1.942651963);(123.0440559,0.9926151644);(135.0440559,0.9536786657);(153.0546206,1.193029614);(165.0546206,0.9588822298);(203.0702706,1.610732864);(205.0859207,2.453497271);(207.1015708,2.535782006);(217.0495352,1.146368515);(221.0808353,1.338184561);(223.0964854,2.671643035);(225.1121354,0.851091426);(231.0651853,1.016498262);(233.0808353,1.831424514);(235.0964854,5.577833739);(237.1121354,2.849065168);(247.0600999,1.11957598);(251.0914,1.095481018);(253.1070501,2.080279064);(265.1070501,2.782973693);(315.1227001,1.174046146);(329.1383502,1.740480948);(331.1540003,0.8910640964);(333.1696503,1.228277055);(345.1332648,1.142162359);(357.1332648,6.10124404);(359.1489149,8.021580199);(361.1645649,6.05925978);(371.1489149,3.220934547);(373.1281794,1.418335001);(389.1594796,11.2862965) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (15.02292652,0.9514144198);(39.02292652,1.679906444);(51.02292652,15.73337848);(53.03857658,4.86325994);(55.05422664,1.865829128);(59.08552677,0.8758146877);(65.03857658,2.179983233);(95.04914126,3.673486068);(105.0334912,1.768782926);(107.0491413,1.903389175);(109.0647913,1.066888265);(123.0440559,2.304887875);(125.0597059,1.814894555);(127.075356,1.077779985);(135.0440559,5.428677143);(137.0597059,2.78412407);(141.0910061,1.267931528);(143.1066561,1.809896686);(153.0546206,2.787189351);(155.0702706,2.744454136);(157.0859207,1.381607588);(165.0546206,4.161565027);(167.0702706,1.458127888);(169.0859207,0.876656635);(171.1015708,1.937884993);(173.1172208,2.270381274);(313.1070501,0.9374986072);(315.1227001,0.9538673108);(357.1332648,1.439357621);(359.1489149,0.9564843222);(373.1281794,0.9284528879) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (123.045153,3.279361325);(153.0557177,3.530411529);(235.0975825,1.303707701);(357.134362,1.228968789);(371.1136265,1.820695378);(387.1449267,73.52708999) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00328823,1.355759588);(191.0713678,4.249805117);(193.0870179,1.848289712);(205.0870179,3.281963048);(221.0819325,4.267477287);(223.0975825,1.463384927);(235.0975825,3.094445555);(313.1081472,3.90232823);(315.1237973,2.648085029);(327.1237973,1.724801616);(329.1030618,1.365072682);(329.1394474,1.697783959);(341.1030618,2.465425449);(343.1187119,6.358330382);(355.1187119,3.22323685);(357.134362,4.335932823);(359.150012,7.464724909);(369.134362,2.202729029);(371.1136265,7.905761413);(387.1449267,16.414144) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (53.03967374,1.914903405);(55.0189383,1.025729376);(97.02950298,1.139022148);(107.0138529,2.470240557);(123.045153,2.394641144);(137.0244176,1.914012163);(151.0400677,2.635651477);(153.0557177,1.921955334);(157.0870179,1.18139382);(165.0193322,1.120573679);(167.0349823,1.215277678);(175.0764532,2.079914775);(181.0506323,1.854067145);(187.0975825,2.341291017);(191.0713678,2.757369198);(205.0870179,3.165084973);(207.1026679,1.090666305);(221.0819325,2.109235855);(223.0975825,1.128808312);(235.0975825,1.233773303);(271.0975825,1.055375355);(313.1081472,2.273124355);(315.1237973,4.619964325);(325.1081472,2.846173498);(327.1237973,3.060351262);(329.1394474,2.256055255);(341.1030618,3.115545521);(343.1187119,8.67928185);(355.1187119,1.723552814);(357.134362,1.745817095);(369.134362,1.159670707) |
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