6''-O-Acetyldaidzin
precursor
Showing entry for 6''-O-Acetyldaidzin
Identification
- PhytoHub ID
- PHUB000214
- Name
- 6''-O-Acetyldaidzin
- Systematic Name
- Not Available
- Synonyms
- 6''-O-acetyl-7,4'-dihydroxyisoflavone 7-O-glucoside
- 6''-O-Acetyldaidzein 7-O-glucoside
- Acetyldaidzin
- CAS Number
- Not Available
- Average Mass
- 458.419
- Monoisotopic Mass
- 458.121296908
- Chemical Formula
- C23H22O10
- IUPAC Name
- (3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate
- InChI Key
- ZMOZJTDOTOZVRT-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3
- SMILES
CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O
- Structure
Structure for 6''-O-Acetyldaidzin
Calculated Properties
- Solubility (ALOGPS)
- 3.50e-01 g/l
- LogS (ALOGPS)
- -3.12
- LogP (ALOGPS)
- 1.43
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 6
- Polar Surface Area
- 151.98000000000002
- Refractivity
- 110.99790000000003
- Polarizability
- 45.358917629027246
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6491028148858082
- pKa (strongest acidic)
- 8.962958691399564
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Isoflavonoid O-glycosides
- Direct Parent Name
- Isoflavonoid O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isoflavones", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromone", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Isoflavone", "Isoflavonoid o-glycoside", "Isoflavonoid-7-o-glycoside", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,0.9305532049);(31.01783932,1.24445775);(43.01783932,3.600891786);(59.01275342,6.650952113);(60.02057802,1.450389072);(73.02840262,1.037454552);(89.02331672,0.8950162032);(90.03114132,0.7880914161);(115.0389659,0.8576419483);(132.0417046,0.845489488);(145.0495292,0.9907691465);(146.0573538,0.8185335307);(162.0522679,0.8941986043);(175.0600925,1.181005313);(176.0679171,0.8028008718);(205.0706558,1.80550034);(226.0624397,1.146178052);(254.0573538,2.083841682);(255.0651784,0.9018335913);(325.0706558,0.790360357);(355.0812191,0.825347364);(385.0917824,2.447990307);(397.0917824,1.324726713);(398.099607,1.509283728);(399.1074316,1.623227298);(427.1023457,1.18877066);(428.1101703,1.309295442);(429.1179949,0.9949203039);(430.1258195,1.22947064);(440.1101703,2.262402031);(441.1179949,2.37428386) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (31.01783932,0.8624824717);(43.01783932,3.318668653);(73.02840262,0.9106731709);(73.04679982,1.248810049);(89.04171392,0.9769686372);(115.0389659,0.7854627926);(131.03388,1.075327774);(131.0522772,1.048507866);(203.091801,1.686586232);(204.0996256,1.036919598);(218.0968776,0.668605229);(233.0839671,0.8117521188);(233.1023643,0.7515627207);(234.0917917,0.7002523276);(311.0734038,1.001851801);(320.1469647,0.6961496189);(325.089053,0.7989040163);(326.0968776,0.8985726555);(349.1497034,2.826472962);(350.1516646,0.7478380373);(455.1340542,0.744475479);(585.1970425,0.9901518383);(601.1919566,0.7436308196);(601.2103538,1.521333271);(602.1997812,0.6651563582);(602.212567,0.7388759482);(615.226003,1.008513711);(646.2443909,0.7071616123);(659.2158312,5.90345891);(660.2181,3.005535178);(661.2172459,1.446663768) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (29.00219012,0.9305532049);(31.01783932,1.24445775);(43.01783932,3.600891786);(59.01275342,6.650952113);(60.02057802,1.450389072);(73.02840262,1.037454552);(89.02331672,0.8950162032);(90.03114132,0.7880914161);(115.0389659,0.8576419483);(132.0417046,0.845489488);(145.0495292,0.9907691465);(146.0573538,0.8185335307);(162.0522679,0.8941986043);(175.0600925,1.181005313);(176.0679171,0.8028008718);(205.0706558,1.80550034);(226.0624397,1.146178052);(254.0573538,2.083841682);(255.0651784,0.9018335913);(325.0706558,0.790360357);(355.0812191,0.825347364);(385.0917824,2.447990307);(397.0917824,1.324726713);(398.099607,1.509283728);(399.1074316,1.623227298);(427.1023457,1.18877066);(428.1101703,1.309295442);(429.1179949,0.9949203039);(430.1258195,1.22947064);(440.1101703,2.262402031);(441.1179949,2.37428386) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (128.04684,13.42);(209.15263,6.71);(255.06816,100.0);(446.42679,6.04);(459.12598,16.44) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (128.04684,0.13413413);(209.15263,0.06706707);(255.0491,0.11111111);(255.06816,1.0);(446.42679,0.06006006);(459.12598,0.16416416) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (128.04684,0.13422819);(209.15263,0.06711409);(255.0491,0.11073826);(255.06816,1.0);(446.42679,0.06040268);(459.12598,0.16442953) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (128.047,0.134);(209.153,0.067);(255.049,0.111);(255.068,1.0);(446.427,0.06);(459.126,0.164) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,2.682744033);(61.0289544,4.076116383);(75.04460446,0.3669222054);(85.0289544,0.8859754713);(95.04968984,0.8875945247);(115.0395191,0.6640954639);(145.0500838,1.275157604);(147.0657338,0.3033015345);(175.0606485,0.4245985063);(187.0606485,0.2810713468);(203.0555631,0.300449325);(205.0712131,2.123051233);(239.0708192,1.63167687);(255.0657338,37.65313577);(259.097034,0.4306647078);(261.112684,0.4026727931);(283.0606485,0.2677839724);(365.0872571,0.5021809129);(381.0974279,0.5613761126);(381.0974279,0.4086675075);(381.0974279,0.9436480067);(397.0923425,1.412797126);(399.1079926,1.043460527);(399.1079926,8.460057816);(417.1185573,2.001924395);(423.1079926,0.7399919924);(423.1079926,0.2928962249);(441.1185573,0.8088776641);(441.1185573,10.73589877);(441.1185573,0.6188753252);(459.1291219,16.81233587) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.205979708);(61.0289544,1.214908408);(75.04460446,0.3042600407);(85.0289544,1.299874887);(87.04460446,0.4713277345);(95.04968984,0.7630752609);(115.0395191,0.3824049509);(143.0344337,0.3579818252);(145.0500838,0.8227443778);(163.0606485,0.3921684757);(187.0606485,1.269473894);(205.0712131,3.006226444);(213.0551691,1.115984061);(225.0551691,3.427361825);(239.0708192,1.587476928);(255.0657338,68.77339102);(295.0606485,0.4424554989);(321.0610424,0.2767504526);(355.0817778,0.277649033);(381.0974279,0.7193675804);(381.0974279,0.2909391981);(381.0974279,0.9353553115);(397.0923425,0.3229579963);(399.1079926,0.5817801228);(399.1079926,3.916497263);(417.1185573,1.146989444);(423.1079926,0.4900918141);(427.1029072,0.3676635687);(429.1185573,0.3584549809);(441.1185573,1.930035136);(459.1291219,1.548372755) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,7.186789906);(57.03403978,1.856797315);(61.0289544,5.37389424);(65.03912516,0.7668789863);(75.04460446,1.493915969);(79.01838972,0.9078456243);(85.0289544,2.702415478);(87.00821896,1.090521187);(93.03403978,0.7106171813);(95.04968984,1.442147379);(119.0496898,4.604222373);(121.0289544,1.314779667);(131.0344337,1.057721997);(135.0446045,1.469379537);(137.023869,2.742746308);(143.0344337,1.025905567);(145.0500838,1.868338156);(147.0657338,0.6460535861);(163.0606485,1.238791639);(187.0395191,1.160149401);(187.0606485,1.020565476);(213.0551691,4.776810597);(225.0551691,16.99473512);(227.0344337,0.829433068);(229.0500838,0.8043521532);(239.0708192,3.65338679);(255.0657338,27.57503671);(257.0813839,0.7409233196);(261.112684,1.254419052);(283.0606485,0.8259795238);(399.1079926,0.8644466875) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,10.715946);(59.01330434,25.45969503);(61.0289544,0.3185963905);(71.01330434,0.4154146289);(73.0289544,1.289155398);(85.0289544,0.9463452815);(87.04460446,0.2627232445);(89.02386902,0.6470407086);(101.023869,0.8160163219);(115.0395191,0.7465972432);(131.0344337,1.12925706);(145.0500838,1.768440457);(161.0449984,0.3872660754);(175.0606485,1.37647905);(203.0555631,0.9553585678);(237.0551691,0.3355854045);(253.0500838,18.81775758);(277.0500838,0.3261283064);(295.0606485,1.195530644);(311.0555631,0.6939312931);(325.0712131,0.4818004717);(341.0661278,0.2636204955);(383.0766924,1.186962344);(397.0923425,0.54516189);(397.0923425,2.166127808);(415.1029072,3.164010039);(427.1029072,0.2820795683);(439.1029072,0.2458246066);(439.1029072,3.114118665);(439.1029072,0.2605964333);(457.1134719,19.68643299) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.293075983);(41.00273965,6.301364961);(43.01838972,0.6314378891);(57.03403978,0.3207306053);(59.01330434,35.64370177);(61.0289544,0.385200691);(73.0289544,1.098277982);(85.0289544,0.8961860344);(87.04460446,0.7146539243);(89.02386902,0.5149649705);(93.03403978,0.702928892);(101.023869,0.5444502881);(115.0395191,0.8540445827);(145.0500838,0.6256088561);(173.0449984,0.3191409526);(175.0606485,0.5762967862);(203.0555631,0.5797169957);(211.0395191,0.5649206932);(237.0551691,0.4365494597);(253.0500838,36.14254679);(295.0606485,0.9203614699);(311.0555631,0.7531992954);(323.0555631,0.2953104432);(325.0712131,0.4176213268);(383.0766924,0.5427074455);(395.0766924,0.4536904356);(397.0923425,3.27837246);(415.1029072,0.7685206965);(427.1029072,0.4034949004);(439.1029072,1.825845629);(457.1134719,2.195076791) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,8.52555658);(43.01838972,2.33940533);(55.01838972,0.4016418497);(59.01330434,26.09198427);(67.01838972,0.3454632059);(69.03403978,0.2650192826);(73.0289544,0.7540694729);(85.0289544,1.097257769);(87.04460446,0.4102622199);(89.06025453,0.388835025);(93.03403978,0.9630331714);(117.0340398,7.573023694);(119.0133043,1.012326071);(131.0133043,0.4877980911);(133.0289544,0.9089220005);(135.008219,2.498500354);(161.023869,0.2961257095);(195.0446045,0.5018495078);(211.0395191,4.445305026);(223.0395191,2.456460698);(225.0551691,1.246656762);(227.0344337,0.5907588433);(237.0551691,1.122565551);(253.0500838,32.16812975);(255.0657338,0.2720723471);(257.0813839,0.2610841614);(267.0657338,0.3031714748);(293.0449984,1.232267826);(295.0606485,0.3894500115);(323.0555631,0.34751721);(367.0817778,0.303486738) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385,8.8);(59.01385,8.8);(139.00368,3.61);(139.00368,3.61);(143.03498,8.47);(143.03498,8.47);(197.00916,5.24);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(379.08233,3.43);(379.08233,3.43);(397.09289,4.67);(397.09289,4.67);(397.09289,4.67);(397.09289,4.67);(397.09289,4.67);(397.09289,4.67);(397.09289,4.67);(397.09289,4.67);(397.09289,4.67);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5);(457.11402,10.5) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (59.01385,20.32);(59.01385,20.32);(225.01933,2.27);(225.05572,6.96);(225.05572,6.96);(225.05572,6.96);(225.05572,6.96);(225.05572,6.96);(225.05572,6.96);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(397.09289,4.47);(397.09289,4.47);(397.09289,4.47);(397.09289,4.47);(397.09289,4.47);(397.09289,4.47);(397.09289,4.47);(397.09289,4.47);(397.09289,4.47) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,22.46);(59.01385,24.75);(59.01385,24.75);(117.03459,14.16);(133.0295,27.07);(211.04007,39.01);(211.04007,39.01);(211.04007,39.01);(223.04007,31.11);(225.05572,100.0);(225.05572,100.0);(225.05572,100.0);(225.05572,100.0);(225.05572,100.0);(225.05572,100.0);(253.05063,72.29);(253.05063,72.29);(253.05063,72.29);(253.05063,72.29);(253.05063,72.29);(253.05063,72.29);(253.05063,72.29) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(385.09179,7.22);(385.09179,7.22);(385.09179,7.22);(385.09179,7.22);(385.09179,7.22);(385.09179,7.22);(385.09179,7.22);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49);(459.12857,10.49) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.01784,7.58);(129.01824,3.86);(129.01824,3.86);(131.03389,2.25);(131.03389,2.25);(143.03389,2.16);(143.03389,2.16);(145.04954,2.78);(145.04954,2.78);(145.04954,2.78);(159.0288,2.49);(159.0288,2.49);(161.04445,2.65);(161.04445,2.65);(227.07027,5.23);(227.07027,5.23);(227.07027,5.23);(227.07027,5.23);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(297.07575,5.13);(299.0914,1.81);(357.09688,2.6);(357.09688,2.6);(399.10744,5.17);(399.10744,5.17);(399.10744,5.17);(399.10744,5.17);(399.10744,5.17);(399.10744,5.17);(399.10744,5.17);(399.10744,5.17);(399.10744,5.17);(399.10744,5.17);(399.10744,5.17);(399.10744,5.17);(417.11801,2.64);(417.11801,2.64);(417.11801,2.64);(417.11801,2.64);(417.11801,2.64);(417.11801,2.64);(417.11801,2.64);(417.11801,2.64);(417.11801,2.64);(417.11801,2.64);(417.11801,2.64);(441.11801,1.87);(441.11801,1.87);(441.11801,1.87);(441.11801,1.87);(441.11801,1.87);(441.11801,1.87);(441.11801,1.87);(441.11801,1.87) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784,51.42);(45.03349,29.59);(57.03349,5.63);(57.03349,5.63);(59.04914,4.91);(59.04914,4.91);(73.02841,9.61);(73.02841,9.61);(73.02841,9.61);(87.04406,5.85);(87.04406,5.85);(105.05462,3.67);(105.05462,3.67);(105.05462,3.67);(115.03897,4.09);(115.03897,4.09);(115.03897,4.09);(133.04954,12.36);(133.04954,12.36);(143.03389,4.74);(143.03389,4.74);(145.04954,4.13);(145.04954,4.13);(145.04954,4.13);(161.04445,3.8);(161.04445,3.8);(177.07575,7.53);(205.07066,4.14);(205.07066,4.14);(205.07066,4.14);(205.07066,4.14);(205.07066,4.14);(205.07066,4.14);(205.07066,4.14);(209.05971,4.01);(209.05971,4.01);(211.07536,5.19);(211.07536,5.19);(211.07536,5.19);(225.05462,5.71);(225.05462,5.71);(225.05462,5.71);(225.05462,5.71);(227.07027,8.58);(227.07027,8.58);(227.07027,8.58);(227.07027,8.58);(239.07027,5.98);(239.07027,5.98);(239.07027,5.98);(239.07027,5.98);(239.07027,5.98);(239.07027,5.98);(239.07027,5.98);(239.07027,5.98);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(319.11761,4.17);(341.06558,13.94);(347.11253,5.35);(349.12818,5.27);(413.08671,5.41);(413.08671,5.41);(413.08671,5.41);(417.11801,4.12);(417.11801,4.12);(417.11801,4.12);(417.11801,4.12);(417.11801,4.12);(417.11801,4.12);(417.11801,4.12);(417.11801,4.12);(417.11801,4.12);(417.11801,4.12);(417.11801,4.12);(429.11801,5.92);(429.11801,5.92);(429.11801,5.92);(429.11801,5.92);(431.13366,4.58);(431.13366,4.58);(431.13366,4.58);(431.13366,4.58);(431.13366,4.58);(441.11801,4.05);(441.11801,4.05);(441.11801,4.05);(441.11801,4.05);(441.11801,4.05);(441.11801,4.05);(441.11801,4.05);(441.11801,4.05);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76);(459.12857,7.76) |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 6''-O-Acetyldaidzin | Daidzein | human | Not Available | Not Available | Not Available | Not Available | Not Available | C15H10O4 | 254.057908802 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|