6''-O-Malonylglycitin
precursor
Showing entry for 6''-O-Malonylglycitin
Identification
- PhytoHub ID
- PHUB000219
- Name
- 6''-O-Malonylglycitin
- Systematic Name
- Not Available
- Synonyms
- 6''-O-Malonyl-7,4'-dihydroxy-6-methoxyisoflavone 7-O-glucoside
- 6''-O-Malonylglycitein 7-O-glucoside
- Malonylglycitin
- CAS Number
- Not Available
- Average Mass
- 532.454
- Monoisotopic Mass
- 532.121690833
- Chemical Formula
- C25H24O13
- IUPAC Name
- 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
- InChI Key
- OWMHCYFEIJPHFB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)
- SMILES
COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O
- Structure
Structure for 6''-O-Malonylglycitin
Calculated Properties
- Solubility (ALOGPS)
- 3.14e-01 g/l
- LogS (ALOGPS)
- -3.23
- LogP (ALOGPS)
- 0.84
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 9
- Polar Surface Area
- 198.51
- Refractivity
- 123.80520000000001
- Polarizability
- 51.05205177038252
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6491030456284546
- pKa (strongest acidic)
- 3.3502286628137243
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- 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
- ["1,3-dicarbonyl compounds", "1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Carboxylic acid esters", "Carboxylic acids", "Chromones", "Dicarboxylic acids and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isoflavones", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,3-dicarbonyl compound", "1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Chromone", "Dicarboxylic acid or derivatives", "Ether", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Isoflavone", "Isoflavonoid o-glycoside", "Isoflavonoid-7-o-glycoside", "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 LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.5258297915);(61.0289544,0.757346343);(68.99765427,2.697955443);(71.01330434,0.5167947715);(87.00821896,6.554634069);(89.02386902,0.4671573311);(95.04968984,0.7306852756);(105.0187836,2.12419789);(159.0293483,0.4114629833);(171.0293483,0.4819489454);(189.039913,0.577623337);(231.0504777,0.7999805198);(249.0610424,1.135948348);(269.0449984,1.54303672);(269.0813839,1.47722883);(285.0762985,30.49237968);(289.1075986,0.359349379);(411.1079926,1.123138602);(427.1029072,1.045265124);(429.1185573,7.61886993);(439.087651,0.4185296093);(447.1291219,0.8134069149);(469.1134719,0.6314568453);(471.1291219,0.3838108853);(487.1240366,3.243378384);(489.1396866,0.7215190492);(497.1083865,4.799459816);(497.1083865,1.718279128);(501.1033011,0.4096940405);(515.1189512,14.52404607);(533.1295159,10.89558594) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.480851778);(61.0289544,0.6354659279);(68.99765427,2.82994102);(71.01330434,0.3615432365);(87.00821896,5.71294991);(95.04968984,0.615538339);(105.0187836,0.4668315556);(129.0187836,0.382419141);(203.0555631,0.9273120127);(231.0504777,1.189092472);(243.0657338,0.5144983073);(249.0610424,1.25031023);(255.0657338,2.847398192);(269.0449984,6.187405277);(269.0813839,0.8172777362);(285.0762985,56.54163302);(325.0712131,0.3437200535);(329.0508716,0.4140462295);(411.1079926,1.327587277);(429.1185573,4.308911173);(447.1291219,0.8185382154);(469.1134719,1.102240334);(471.1291219,0.4434397449);(487.1240366,1.85664319);(489.1396866,0.6011018811);(497.1083865,1.310598622);(497.1083865,0.4204729553);(501.1033011,0.3744411579);(503.1189512,0.3834789115);(515.1189512,2.582123562);(533.1295159,0.9521885356) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.910463938);(45.03403978,0.8113140162);(61.0289544,2.610044902);(63.04460446,1.032469001);(65.03912516,0.7295657978);(68.99765427,1.219947427);(87.00821896,9.011975978);(89.02386902,0.9110405776);(101.023869,1.184261065);(105.0187836,2.616725099);(115.0395191,0.7077952684);(119.0344337,0.8529928381);(119.0496898,2.658206069);(129.0187836,1.898351947);(135.0446045,0.7358465622);(143.0344337,0.9306225203);(145.0500838,1.04508686);(163.0606485,1.057847997);(167.0344337,1.507765852);(177.039913,0.6769578369);(203.0555631,1.37255407);(231.0504777,0.6960656954);(239.0708192,0.994681134);(243.0657338,1.501303622);(255.0657338,9.722845449);(269.0449984,21.04791391);(269.0813839,2.897888655);(285.0762985,23.43796223);(289.1075986,1.328433808);(291.1232487,1.198294203);(367.0665217,0.6927756712) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,1.631699073);(59.01330434,6.91537221);(84.99256889,14.84074153);(85.0289544,0.4756896911);(87.00821896,0.3675156605);(89.02386902,0.4990154959);(101.023869,0.4030911582);(103.0031336,16.37444);(117.0187836,0.7271908216);(143.0344337,1.574623459);(145.0500838,0.3292332042);(159.0293483,0.409133177);(175.0242629,0.8114600596);(189.039913,1.165461716);(219.0504777,1.661760643);(247.0453923,0.6356364611);(263.0403069,0.3187473242);(267.0293483,1.671541037);(283.0606485,14.26235506);(325.0712131,0.9900521904);(341.0661278,0.5460760848);(355.0817778,0.3769139998);(413.0872571,1.029621881);(427.1029072,2.142711328);(445.1134719,2.147484471);(469.1134719,1.615951608);(471.0927364,0.6886948967);(485.1083865,1.03429742);(487.1240366,7.364743952);(513.1033011,3.515566373);(531.1138658,13.473178) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,3.429780124);(43.01838972,0.5759090542);(59.01330434,11.0153795);(61.0289544,0.5625250698);(84.99256889,10.27657681);(85.0289544,1.444978828);(87.00821896,0.5424724349);(89.02386902,0.6387012656);(93.03403978,0.5519624068);(103.0031336,19.31078071);(115.0395191,0.7127506276);(175.0606485,0.6690659443);(217.0348276,0.5257648826);(219.0504777,0.9238465642);(253.0500838,1.0855923);(267.0293483,9.611913751);(283.0606485,21.07804677);(325.0712131,0.6970226081);(341.0661278,0.5786748607);(413.0872571,0.5285484414);(427.1029072,3.034160699);(429.0821717,0.588200685);(445.1134719,1.051803761);(469.1134719,1.333389169);(469.1134719,0.5550968993);(471.0927364,1.386639246);(485.1083865,0.6035108065);(487.1240366,2.50204259);(501.1033011,0.6677166738);(513.1033011,2.16781141);(531.1138658,1.349335099) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,3.9416421);(43.01838972,1.41660664);(59.01330434,10.80943661);(61.0289544,0.4572518431);(84.99256889,8.079130687);(85.0289544,0.7278529469);(87.00821896,0.5631257771);(93.03403978,1.071304944);(103.0031336,11.55239893);(113.023869,0.4795382853);(115.0395191,0.6873449571);(117.0340398,1.928646357);(165.0187836,0.4433273524);(191.0555631,0.4288016201);(205.0348276,0.4152569844);(225.0551691,1.451891422);(227.0344337,0.7437536033);(239.0344337,1.333170379);(241.0500838,5.033454065);(247.097034,0.3292611214);(249.112684,0.3292611214);(253.0500838,2.855033523);(255.0657338,2.130945485);(257.0813839,0.5107275451);(267.0293483,23.04538917);(267.0657338,0.3359261369);(283.0606485,17.0384767);(311.0555631,0.411299613);(323.0555631,0.6336609523);(325.0712131,0.3331419979);(501.1033011,0.4829411313) |
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-Malonylglycitin | Glycitein | human | Not Available | Not Available | Not Available | Not Available | Not Available | C16H12O5 | 284.068473486 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|