Quercetin 3-O-sophoroside
precursor
Showing entry for Quercetin 3-O-sophoroside
Identification
- PhytoHub ID
- PHUB000715
- Name
- Quercetin 3-O-sophoroside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 626.52
- Monoisotopic Mass
- 626.148299506
- Chemical Formula
- C27H30O17
- IUPAC Name
- 3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
- InChI Key
- RDUAJIJVNHKTQC-WWXIKMEQSA-N
- InChI Identifier
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m0/s1
- SMILES
OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Quercetin 3-O-sophoroside
Calculated Properties
- Solubility (ALOGPS)
- 7.32e+00 g/l
- LogS (ALOGPS)
- -1.93
- LogP (ALOGPS)
- -0.50
- Hydrogen Acceptors
- 17
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 7
- Polar Surface Area
- 285.75
- Refractivity
- 141.68880000000001
- Polarizability
- 58.58785724457352
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.648692248998897
- pKa (strongest acidic)
- 6.372404346007546
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Catechols", "Chromones", "Disaccharides", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Disaccharide", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.509889868);(73.0289544,0.4807993954);(103.0395191,0.7224222301);(109.0289544,1.558436539);(111.0446045,0.3459045686);(133.0500838,0.379128175);(145.0500838,0.4070714006);(161.0449984,0.5676338183);(163.0606485,4.144667127);(179.0555631,0.5367478678);(181.0712131,2.06805818);(285.039913,8.258610104);(287.0555631,0.9160421324);(295.1029072,0.4604721787);(301.0348276,0.4510440679);(303.0504777,27.368138);(325.1134719,0.9729793666);(343.1240366,0.3865144352);(429.0821717,0.6461367517);(429.0821717,0.6144780057);(431.0978218,0.3691824053);(447.0927364,2.429565432);(447.0927364,9.887031998);(449.1083865,0.9442871234);(465.1033011,12.66236152);(565.1193451,0.3885671284);(591.1349952,0.5325081016);(595.1299098,0.3707859155);(609.1455598,4.256305406);(609.1455598,7.39643245);(627.1561245,8.967798317) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.9304534352);(45.03403978,0.5170047096);(109.0289544,2.589997295);(111.0446045,0.5457247879);(145.0500838,1.809252672);(147.0657338,0.5263169048);(161.0449984,0.5497417385);(163.0606485,5.051694055);(165.0762985,0.990337746);(179.0555631,0.4373685721);(181.0712131,0.986145856);(271.0242629,0.9054621328);(273.039913,6.370618996);(285.039913,9.048385245);(301.0348276,1.345572209);(303.0504777,39.36640034);(307.1029072,0.444445534);(325.1134719,0.5641243459);(429.0821717,0.718190209);(433.0770864,0.5303460829);(435.0927364,1.428697718);(447.0927364,5.817117502);(447.0927364,5.721109343);(449.1083865,0.4637313585);(465.1033011,7.83322199);(505.0982157,0.5594964888);(565.1193451,0.4508024877);(597.1455598,0.5936920264);(609.1455598,0.5059594655);(609.1455598,1.801820243);(627.1561245,0.5967685066) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.586891828);(87.00821896,1.42005605);(103.0395191,1.168652757);(109.0289544,5.457920962);(111.0446045,1.789852853);(123.0446045,1.523350337);(137.023869,4.753208249);(145.0500838,1.542734155);(147.0657338,1.795344604);(153.0187836,4.415772977);(161.0449984,2.397874977);(163.0606485,10.84819199);(165.0762985,1.171360633);(179.0555631,1.624227585);(245.0449984,1.110946532);(273.039913,2.664251631);(275.0555631,1.623471807);(285.039913,11.3130856);(287.0555631,1.313909293);(301.0348276,1.371189159);(303.0504777,21.93162365);(307.0817778,1.062128863);(309.0974279,1.062128863);(311.1130779,1.062128863);(447.0927364,2.058482786);(447.0927364,3.212636056);(465.1033011,1.916210828);(535.1087804,1.203678898);(565.1193451,1.52091564);(609.1455598,1.598168291);(609.1455598,1.479603281) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,2.432474061);(87.00821896,2.142320256);(89.02386902,1.858046397);(103.0395191,2.046522455);(109.0289544,0.7791104771);(133.0500838,1.681363746);(149.0449984,0.9782172131);(161.0449984,3.478866371);(179.0555631,7.020263057);(249.0610424,0.788639096);(283.0242629,2.708065717);(295.1029072,1.546736786);(301.0348276,16.23785862);(311.0978218,1.103229357);(325.0348276,1.549124971);(341.0297422,2.282422933);(341.1083865,1.551855555);(355.0453923,0.8413779619);(371.0403069,1.914239239);(445.0770864,9.102027422);(463.087651,7.566605341);(487.1087804,0.8605682142);(505.0982157,0.8389716688);(517.0982157,1.384717428);(521.0931304,1.662625044);(523.1087804,1.263244527);(535.1087804,0.853704402);(595.1299098,1.579320843);(607.1299098,1.947632706);(607.1299098,4.373839043);(625.1404745,15.6260091) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.453401761);(59.01330434,1.794280843);(73.0289544,1.797336003);(75.00821896,1.005399508);(103.0395191,0.9699998283);(131.0344337,0.97268073);(133.0500838,2.985441105);(149.0449984,1.175347815);(161.0449984,11.39093948);(177.039913,2.503121991);(179.0555631,9.054832347);(251.0766924,0.8396935253);(259.0242629,1.525954539);(283.0242629,6.299924599);(285.039913,0.8624025873);(301.0348276,25.76187067);(323.0978218,1.028569199);(327.0504777,0.9293352012);(341.1083865,1.313934561);(343.0453923,2.291169838);(373.055957,1.129057737);(445.0770864,0.970764679);(445.0770864,5.100214905);(447.0927364,1.215847058);(463.087651,7.072731441);(551.103695,0.8801391736);(593.1142597,1.240459483);(595.1299098,0.9558342411);(607.1299098,1.82832215);(607.1299098,2.422214439);(625.1404745,1.228778565) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.777320768);(43.01838972,6.095979873);(45.03403978,1.350165884);(56.99765427,1.314279376);(59.01330434,2.73058432);(73.0289544,2.974217391);(89.02386902,3.078272129);(101.023869,1.588812037);(103.0395191,2.841017172);(109.0289544,2.842407678);(125.023869,1.384448324);(131.0344337,1.051112043);(133.0500838,1.781754293);(135.008219,4.202071252);(137.023869,1.019391771);(147.0293483,2.763118851);(149.023869,1.154343697);(149.0449984,1.382920703);(161.0449984,6.756773469);(177.039913,2.980482103);(179.0555631,10.74286864);(221.0661278,1.117978968);(245.0449984,1.346738112);(259.0242629,2.291547181);(271.0242629,2.826923697);(273.039913,1.24474346);(283.0242629,3.375716713);(299.0191776,1.167894851);(301.0348276,21.92990614);(463.087651,1.873165613);(593.1142597,1.013043493) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | Publications | Show |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Saffron flavonols | Quercetin 3-O-sophoroside | rat | plasma | unknown | <1h | 20-50 nmol/L | Not Available | C27H30O17 | 626.148299506 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|