Oxyresveratrol (cis-)
precursor
Showing entry for Oxyresveratrol (cis-)
Identification
- PhytoHub ID
- PHUB000336
- Name
- Oxyresveratrol (cis-)
- Systematic Name
- Not Available
- Synonyms
- cis-Oxyresveratrol
- CAS Number
- Not Available
- Average Mass
- 244.246
- Monoisotopic Mass
- 244.073558866
- Chemical Formula
- C14H12O4
- IUPAC Name
- 4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol
- InChI Key
- PDHAOJSHSJQANO-UPHRSURJSA-N
- InChI Identifier
InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1-
- SMILES
[H]\C(=C(/[H])C1=CC=C(O)C=C1O)C1=CC(O)=CC(O)=C1
- Structure
Structure for Oxyresveratrol (cis-)
Calculated Properties
- Solubility (ALOGPS)
- 1.02e-01 g/l
- LogS (ALOGPS)
- -3.38
- LogP (ALOGPS)
- 2.06
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 2
- Polar Surface Area
- 80.92
- Refractivity
- 69.43640000000002
- Polarizability
- 24.461581762626743
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.6447396941481
- pKa (strongest acidic)
- 8.848038163928706
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Stilbenes
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Stilbenes
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Stilbenes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organooxygen compounds", "Resorcinols", "Styrenes"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol", "Stilbene", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (110.0362272,2.702089653);(121.0284026,3.053407085);(122.0362272,2.95111783);(123.0440518,4.742968145);(133.0284026,1.527354944);(135.0440518,1.555527396);(156.020578,1.563891071);(157.0284026,1.489980816);(158.0362272,2.04833633);(160.0518764,1.769326799);(170.0362272,1.422565759);(171.0440518,2.161302465);(172.0518764,1.843075336);(173.059701,4.426645012);(174.0675256,1.865730603);(187.0389659,1.706326196);(198.0311413,1.866532337);(199.0389659,1.728232228);(200.0467905,2.839183009);(202.0624397,2.1530911);(214.0624397,2.088045918);(215.0702643,4.074725022);(216.0780889,2.398548835);(226.0624397,3.574881313);(227.0702643,2.25053364);(229.0495292,2.013616814);(242.0573538,1.893935208);(243.0651784,13.7803629);(244.0685721,2.20299351);(244.073003,17.50466819);(245.0763994,2.801004532) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.0522158621);(68.99765427,0.0206949351);(69.03403978,0.1112586935);(71.01330434,0.0328968823);(71.04968984,0.0209663318);(73.0289544,0.0433117729);(93.03403978,0.0251161921);(95.01330434,0.0205309909);(97.0289544,0.0356087267);(111.0446045,0.9230949439);(117.0340398,0.0269894648);(135.0446045,4.20952076);(149.0602545,0.174440728);(151.0759046,0.0208134812);(159.0446045,0.2792387508);(161.0602545,0.2505260342);(175.0395191,0.0187208059);(175.0759046,0.1741113488);(177.0915547,0.0687299195);(185.023869,0.0281795402);(191.0708192,0.0242290506);(199.0395191,0.1188245786);(201.0551691,0.352914466);(203.0708192,0.4132426642);(209.0602545,0.0638346516);(215.0708192,0.1740823558);(217.0500838,0.2078104507);(219.0657338,0.1246557664);(227.0708192,5.828557783);(229.0500838,1.447318761);(245.0813839,84.70756331) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (45.03403978,0.3467421255);(51.0234751,0.3801605197);(55.01838972,0.228422729);(68.99765427,0.2375959288);(69.03403978,0.3363045438);(71.04968984,0.4475027287);(93.03403978,0.3597946595);(111.0446045,1.808930758);(117.0340398,0.570918642);(135.0446045,20.56873196);(149.0602545,1.790135512);(151.0759046,0.6937413659);(159.0446045,3.032518083);(161.0602545,2.795913518);(173.0602545,0.4540110365);(175.0395191,0.3065363889);(175.0759046,0.290759752);(177.0915547,0.6831998305);(185.023869,0.2872034758);(191.0708192,0.2277305934);(197.0602545,0.4486324272);(199.0395191,0.5885128192);(201.0551691,2.349842896);(203.0708192,2.098340275);(209.0602545,0.3020081892);(215.0708192,3.448807022);(217.0500838,0.55863902);(219.0657338,0.3890754969);(227.0708192,7.20601689);(229.0500838,1.011309643);(245.0813839,45.75196117) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.928532788);(51.0234751,5.450307363);(55.01838972,0.8071388225);(65.03912516,2.617949256);(69.03403978,1.141984729);(91.01838972,1.21127234);(93.03403978,4.870038962);(111.0446045,2.198477714);(117.0340398,5.541846313);(131.0496898,2.026096277);(135.0446045,16.40871573);(143.0496898,1.881838408);(149.0602545,4.089991874);(159.0446045,8.020043777);(161.0602545,2.000829889);(173.0602545,2.394937396);(175.0759046,1.737753007);(177.0915547,1.012123403);(181.0289544,1.152063541);(183.0446045,0.8825912373);(185.023869,0.9367055517);(185.0602545,3.019478695);(197.0602545,5.085324585);(199.0395191,2.103591504);(201.0551691,2.458937641);(203.0708192,3.496839534);(209.0602545,3.355274517);(215.0708192,1.260249911);(227.0708192,7.304958553);(229.0500838,1.653874277);(245.0813839,0.9502324038) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.185895);(43.01838972,0.072681493);(57.03403978,0.0245752938);(67.01838972,0.054448473);(69.03403978,0.0864742761);(71.01330434,0.0054636604);(83.01330434,0.0751714262);(85.0289544,0.0133183322);(92.99765427,0.0084529784);(109.0289544,0.1654215803);(133.0289544,0.2892306051);(147.0446045,0.0583957658);(149.0602545,0.0162636452);(155.0496898,0.0144537359);(157.0289544,0.0284229001);(159.0446045,0.1128520301);(171.0446045,0.1907486953);(173.023869,0.023462232);(173.0602545,1.154562314);(175.0395191,0.0758320107);(175.0759046,0.1222049932);(189.0551691,0.0696111269);(197.023869,0.0667907099);(199.0395191,0.3101303532);(201.0551691,0.8246478284);(213.0551691,0.4109105286);(215.0344337,0.0696932337);(217.0500838,0.3116991491);(225.0551691,2.256871237);(227.0344337,0.1586533738);(243.0657338,92.74266102) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.3843804948);(43.01838972,0.1284722658);(57.03403978,0.0410699548);(67.01838972,0.3678361827);(69.03403978,0.1034942391);(71.01330434,0.0370837726);(83.01330434,0.1571031928);(109.0289544,0.5711754111);(131.0496898,0.0239679329);(133.0289544,0.5928446835);(147.0446045,0.2443353538);(149.0602545,0.046132398);(155.0496898,0.0268544258);(157.0289544,0.1151439019);(159.0446045,0.6422130966);(171.0446045,0.3513198372);(173.023869,0.0791875825);(173.0602545,1.514867582);(175.0395191,0.3041619698);(175.0759046,0.4372434666);(183.0446045,0.0239247233);(189.0551691,0.2765518926);(197.023869,0.2154667689);(199.0395191,2.287884976);(201.0551691,5.929875604);(213.0551691,1.154801259);(215.0344337,0.7748070168);(217.0500838,0.7441014512);(225.0551691,4.931654194);(227.0344337,0.6793486849);(243.0657338,76.81269569) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (39.0234751,0.914072518);(41.00273965,9.475200973);(43.01838972,0.7202260862);(65.00273965,1.717386022);(67.01838972,3.504377722);(83.01330434,1.190947421);(92.99765427,0.7340385005);(109.0289544,8.323213693);(131.0496898,1.550061308);(133.0289544,3.29012019);(147.0446045,1.387044403);(155.0496898,1.329479987);(157.0289544,3.319434974);(157.0653399,0.8054578337);(159.0446045,2.164819312);(171.0446045,2.614724015);(173.023869,1.553023704);(173.0602545,8.708719944);(175.0395191,4.333632381);(175.0759046,3.088699884);(185.023869,1.620640915);(189.0551691,1.311026263);(195.0446045,1.934266418);(197.023869,2.648678388);(199.0395191,4.668331039);(201.0551691,8.461159601);(207.0446045,0.8343361857);(213.0551691,3.865128934);(225.0551691,5.881998943);(227.0344337,2.959692756);(243.0657338,5.090059685) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Red wine | Beverages, Alcoholic | Publications | Show | |
| Rosé wine | Beverages, Alcoholic | Publications | Show | |
| White wine | Beverages, Alcoholic | Publications | Show |
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