5,3′-didemethylsinensetin
Showing entry for 5,3′-didemethylsinensetin
Identification
- PhytoHub ID
- PHUB002994
- Name
- 5,3′-didemethylsinensetin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 344.319
- Monoisotopic Mass
- 344.089602855
- Chemical Formula
- C18H16O7
- IUPAC Name
- Not Available
- InChI Key
- KLAOKWJLUQKWIF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
- SMILES
COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1
- Structure
Structure for 5,3′-didemethylsinensetin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Flavonoid metabolites
- Sub-class
- Flavones (parent and host metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Sinensetin | Polyphenols | Flavonoids | Flavones | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- O-methylated flavonoids
- Direct Parent Name
- 7-O-methylated flavonoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "6-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["Flavones and Flavonols"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (122.0362272,1.039540982);(124.0518764,1.101296311);(148.0518764,1.600784087);(149.059701,1.597886293);(152.0467905,1.521332576);(174.0311413,1.068101636);(176.0467905,1.127739496);(177.0546151,1.101193094);(178.0260554,2.263804065);(179.03388,1.115199132);(180.0417046,3.391742112);(181.0495292,1.494817657);(194.0573538,1.315285236);(230.0573538,0.8509538296);(244.0366187,0.88622076);(258.0522679,0.9796703663);(270.0522679,0.8915784748);(272.0679171,1.415903183);(312.0628312,1.790421492);(313.0706558,2.151815583);(314.0784804,3.474496926);(315.086305,1.683122935);(316.0941296,5.047572479);(317.097531,0.9840059034);(326.0784804,1.756499346);(327.086305,1.750509436);(328.0577453,2.479074955);(329.0655699,6.788136408);(330.0689662,1.32281229);(343.0812191,1.028993338);(344.0890437,3.833806132) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (122.0362272,1.039540982);(124.0518764,1.101296311);(148.0518764,1.600784087);(149.059701,1.597886293);(152.0467905,1.521332576);(174.0311413,1.068101636);(176.0467905,1.127739496);(177.0546151,1.101193094);(178.0260554,2.263804065);(179.03388,1.115199132);(180.0417046,3.391742112);(181.0495292,1.494817657);(194.0573538,1.315285236);(230.0573538,0.8509538296);(244.0366187,0.88622076);(258.0522679,0.9796703663);(270.0522679,0.8915784748);(272.0679171,1.415903183);(312.0628312,1.790421492);(313.0706558,2.151815583);(314.0784804,3.474496926);(315.086305,1.683122935);(316.0941296,5.047572479);(317.097531,0.9840059034);(326.0784804,1.756499346);(327.086305,1.750509436);(328.0577453,2.479074955);(329.0655699,6.788136408);(330.0689662,1.32281229);(343.0812191,1.028993338);(344.0890437,3.833806132) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (57.03348852,0.7007816898);(73.04679982,5.967987228);(152.0467905,0.8684776861);(153.0546151,0.7521421599);(178.0260554,1.29232973);(179.03388,1.019682731);(180.0417046,1.936231688);(181.0495292,1.635645139);(194.0573538,0.7541777891);(197.0444433,0.8266014486);(205.0679264,0.7637750089);(221.0992248,0.7396124215);(246.0706651,0.6992887728);(248.0863143,0.7357570815);(315.086305,0.9009829719);(343.0812191,1.951642502);(344.0890437,2.04196462);(345.0968683,0.9403787714);(371.0945304,1.240774033);(372.102355,0.7036705397);(373.1101796,2.118721125);(384.102355,1.040443456);(385.1101796,1.250382374);(386.1180042,1.815077897);(387.1258288,0.7071942728);(388.1336534,2.143040121);(399.1258288,0.731918033);(400.0972691,1.740095937);(401.1050937,6.502871206);(402.1078058,1.822672955);(416.1285675,1.282462468) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (57.03348852,1.030397996);(73.04679982,6.361841179);(124.0518764,0.6699733412);(148.0518764,1.316267947);(149.059701,1.282972411);(175.0389659,0.9024185208);(177.0546151,1.06779749);(209.0628405,1.02542871);(224.0863143,0.718094485);(237.0577546,1.555159749);(252.0812284,1.066026323);(253.089053,1.06647647);(266.0968776,0.6957632174);(272.0679171,1.09438361);(273.0757417,1.355990602);(330.0917917,1.086341048);(331.0996163,0.7928081818);(343.0812191,2.079788179);(344.0890437,2.176040886);(345.0968683,1.002124442);(371.0945304,0.9346177152);(373.1101796,2.288120018);(384.102355,1.122075575);(385.1101796,1.185423846);(386.1180042,2.052883562);(387.1258288,0.9657311289);(388.1336534,1.878722205);(400.0972691,1.870834678);(401.1050937,7.230141943);(402.1078058,2.02651779);(416.1285675,1.436548915) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (57.03348852,1.802118142);(73.04679982,4.702805854);(209.0628405,0.8926563161);(220.0914002,0.9820312166);(221.0992248,1.148630818);(225.0941389,0.9020392376);(237.0577546,1.359978547);(247.0784897,0.9019427159);(249.0941389,1.083790271);(253.089053,1.685068385);(269.0839671,0.9961648699);(344.1074409,0.8988347498);(345.1152655,1.109525564);(387.1078417,1.047744867);(389.1234909,0.8213548318);(401.1050937,1.411684619);(415.1207429,2.738081641);(416.1234834,0.7989212285);(416.1285675,1.469191966);(417.1363921,1.319309806);(443.1340542,2.403023792);(444.1363646,0.8502733537);(445.1497034,1.804360061);(456.1418788,0.8349823151);(457.1497034,0.8955221444);(458.157528,1.394058766);(460.1731772,1.642192666);(472.1367929,1.634182588);(473.1446175,6.972805308);(474.1469651,2.549980199);(475.1456908,1.006689046) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (55.05422362,0.9805922021);(57.06987282,2.052945512);(59.03115062,0.8102861395);(59.08552202,0.7003753477);(75.02606472,0.6935504333);(153.0546151,0.7350366689);(179.03388,0.9009112459);(180.0417046,1.000580009);(181.0495292,1.609007278);(197.0444433,0.9691793485);(205.0679264,0.8554418179);(231.0471913,0.9445811855);(233.0628405,0.8317499258);(315.086305,0.7707442661);(343.0812191,1.721647711);(344.0890437,1.830764393);(345.0968683,0.9848927417);(371.0945304,1.862975507);(373.1101796,2.088295944);(387.0894445,2.979835693);(388.0921259,0.8009603238);(400.0972691,1.276200576);(401.1050937,3.325098033);(402.1078058,0.9319831297);(402.1129183,3.09913696);(403.1156324,0.869114025);(403.1207429,3.551197648);(404.1234589,0.9964215253);(442.1442167,0.9504100464);(443.1520413,3.796763148);(444.1548323,1.195104475) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (55.05422362,0.9963085872);(57.06987282,2.085848978);(59.03115062,0.855738919);(75.02606472,1.217853405);(101.059701,1.904820332);(149.059701,1.132067475);(165.0546151,0.7478094591);(175.0389659,0.9727870456);(177.0546151,1.106323861);(209.0628405,1.133099092);(237.0577546,1.735895414);(251.0734038,0.873376318);(273.0757417,1.54014484);(275.0913909,0.7216258992);(315.0683179,1.451385442);(343.0812191,1.748868336);(344.0890437,1.85971024);(345.0968683,1.000464682);(357.0788812,0.7348010924);(371.0945304,2.232828738);(373.1101796,2.089324419);(387.0894445,2.409889522);(400.0972691,1.296378326);(401.1050937,3.586811859);(402.1078058,1.005338221);(402.1129183,3.148957296);(403.1156324,0.8830855125);(403.1207429,2.146960351);(442.1442167,0.9842233314);(443.1520413,4.495503111);(444.1548323,1.415046364) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (55.01783932,0.7734416864);(55.05422362,0.7506998327);(57.06987282,1.289915658);(75.02606472,0.7696318998);(205.0679264,0.7332780268);(237.0577546,1.027908164);(291.1410865,0.6959058282);(295.1360006,1.020319289);(387.1622131,0.965421733);(401.1050937,3.886581548);(402.1078058,1.089359892);(429.1547893,0.8452854216);(457.1133191,1.837389441);(457.1676905,0.7465379427);(459.1289683,6.436744028);(459.1833397,1.069493844);(460.1312807,2.279956955);(461.1299059,0.9030684444);(461.1446175,2.436150481);(462.1469333,0.863639004);(471.1653526,0.8198847566);(485.1810018,1.732815127);(501.1759159,1.84347474);(502.1783276,0.7165430564);(515.1915651,2.973248811);(516.1940061,1.189851101);(516.1993897,0.9024214421);(517.2072143,1.548634694);(556.2306881,0.964557722);(557.2385127,3.69837012);(558.2410323,1.607560917) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (33.03403978,0.0469489265);(47.04968984,0.0200752795);(57.03403978,0.0895244957);(71.04968984,0.14690423);(73.0289544,0.0636240044);(93.03403978,0.0202936798);(97.0289544,0.1224820586);(99.04460446,0.037837331);(123.0446045,2.382338967);(149.0602545,0.1917044659);(191.0344337,0.0121293479);(197.0449984,0.6645843997);(207.0293483,0.0132378201);(223.0606485,0.2606589227);(247.0606485,0.1781643348);(249.0762985,0.0489639591);(259.0606485,0.0132831994);(271.0606485,0.0596141368);(273.0762985,0.0455082713);(275.0555631,0.0743095213);(283.0606485,0.031544802);(289.0712131,0.0494596531);(299.0555631,0.1108339734);(299.0555631,0.0291341353);(301.0712131,0.3870460086);(303.0868632,0.2576647201);(313.0712131,1.599466966);(315.0868632,1.830329644);(319.0817778,0.2958022501);(329.0661278,0.9129228459);(345.0974279,90.00360765) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (33.03403978,0.0722937196);(47.04968984,0.6663133907);(57.03403978,0.5582573981);(71.04968984,0.4620359445);(93.03403978,0.1895166578);(97.0289544,0.2623577574);(99.04460446,0.0740853993);(123.0446045,6.234009002);(149.0602545,0.3761752939);(197.0449984,1.063394545);(223.0606485,0.3013186121);(231.0657338,0.0654630623);(233.0449984,0.1743985852);(247.0606485,1.21665048);(249.0762985,0.5322457733);(259.0606485,0.3544642763);(271.0606485,0.2693540331);(273.0762985,0.6316408768);(275.0555631,0.2584194439);(283.0606485,0.3274297582);(285.0762985,0.1594463999);(289.0712131,0.1096493229);(299.0555631,0.5594217943);(299.0555631,0.1080982548);(301.0712131,1.117136726);(303.0868632,0.466543213);(313.0712131,4.77996591);(315.0868632,3.241655187);(319.0817778,0.5163524087);(329.0661278,2.20618232);(345.0974279,72.64572445) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,5.264147384);(67.01838972,1.896325477);(81.03403978,1.906513422);(93.03403978,5.835415095);(123.0446045,18.02824418);(129.0551691,2.337032484);(133.0289544,1.531043988);(149.0602545,3.050568762);(165.0187836,1.706937019);(167.0344337,1.547608789);(181.0136983,1.924831027);(191.0344337,1.864460143);(197.0449984,6.424129206);(207.0293483,3.522597077);(223.0606485,1.571535157);(241.0500838,1.157214714);(243.0657338,1.656098055);(247.0606485,1.726809476);(257.0449984,2.181128059);(271.0606485,3.068881918);(273.0762985,4.186526393);(283.0606485,2.194207849);(289.0712131,1.170034038);(299.0555631,8.423298703);(299.0555631,1.988786023);(301.0712131,1.310949998);(313.0348276,1.583769045);(313.0712131,1.645901939);(315.0868632,3.24956386);(329.0661278,4.655228519);(345.0974279,1.3902122) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (31.01838972,0.2893381463);(41.00273965,0.0259765034);(55.01838972,0.2690005581);(69.03403978,0.1280387845);(71.01330434,0.0631903547);(97.0289544,0.017127417);(121.0289544,0.0689627644);(147.0446045,0.2599460422);(195.0293483,0.6218810511);(205.0136983,0.0292283886);(221.0449984,0.2673431723);(245.0449984,0.0264902911);(247.0606485,0.0306321666);(257.0449984,0.2156907534);(269.0449984,0.0172479127);(271.0606485,0.2411085893);(273.039913,0.0303521001);(281.0449984,0.019377327);(283.0606485,0.0172009872);(285.039913,0.0091003104);(287.0555631,0.0622411016);(297.039913,0.1227431644);(297.039913,0.0281367906);(299.0555631,0.1269363477);(301.0712131,0.332921583);(311.0191776,0.0148647643);(311.0555631,0.4203841869);(313.0712131,1.066085383);(317.0661278,0.6196954882);(327.0504777,1.891221665);(343.0817778,92.66753591) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (31.01838972,0.3273294517);(41.00273965,0.318232191);(55.01838972,0.1643012831);(69.03403978,0.2648233302);(97.0289544,0.1882258682);(121.0289544,0.1669628771);(147.0446045,0.4663625292);(195.0293483,1.155813954);(205.0136983,0.4866294757);(221.0449984,0.7809953701);(241.0136983,0.2441777682);(245.0449984,0.2690583592);(257.0449984,2.744757315);(269.0449984,0.4613103336);(271.0606485,1.607630405);(273.039913,0.2000311734);(281.0449984,0.4973489028);(283.0242629,0.1828576522);(283.0606485,0.2927613609);(285.039913,0.5262329121);(287.0555631,0.711973493);(297.039913,3.829693672);(297.039913,0.8965706679);(299.0555631,3.230483224);(301.0712131,3.150760999);(311.0191776,0.5658995991);(311.0555631,1.71328152);(313.0712131,4.495023654);(317.0661278,1.129133611);(327.0504777,17.32997303);(343.0817778,51.60136402) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (55.01838972,1.753099311);(65.00273965,4.528001654);(131.0133043,1.097560071);(147.0446045,2.283089527);(178.9980482,1.204625459);(185.023869,1.975489436);(189.0551691,3.065221886);(195.0293483,2.01687177);(201.0187836,1.661866024);(205.0136983,1.860729688);(211.0031336,1.606328533);(213.0187836,3.519080634);(215.0344337,5.164807514);(227.0344337,3.674848805);(229.0500838,1.180917408);(241.0136983,9.627273236);(241.0500838,2.045252915);(245.0449984,2.194024753);(255.0293483,9.024570127);(257.0449984,4.916752326);(269.0449984,1.878399261);(271.0606485,3.743821852);(281.0449984,1.577884058);(283.0242629,1.168948124);(285.039913,3.798971659);(297.039913,9.774469831);(297.039913,3.313982437);(299.0555631,1.022992636);(311.0191776,2.229406141);(313.0712131,1.542776975);(327.0504777,5.547935947) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (345.09687,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (302.07848,1.0);(330.0734,11.0);(345.09687,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (77.03857,5.0);(91.05422,8.0);(137.02332,10.0);(139.07535,4.0);(149.0597,14.0);(150.03114,16.0);(151.03897,22.0);(257.08083,9.0);(259.06009,17.0);(284.06792,41.0);(301.07066,85.0);(302.07848,100.0);(329.06557,47.0);(330.0734,35.0);(345.09687,15.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (328.05884,5.0);(343.08232,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (195.02989,10.0);(300.06393,69.0);(328.05884,55.0);(343.08232,100.0) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sinensetin | 5,3′-didemethylsinensetin | rat | feces, urine | host-gut microbiota co-metabolite | No data | No data | <1% | C18H16O7 | 344.089602855 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|