Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside
precursor
Showing entry for Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside
Identification
- PhytoHub ID
- PHUB000705
- Name
- Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 712.566
- Monoisotopic Mass
- 712.14869343
- Chemical Formula
- C30H32O20
- IUPAC Name
- 3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid
- InChI Key
- ZLQYEKDHCDLAGO-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36)
- SMILES
OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
- Structure
Structure for Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 2.86e+00 g/l
- LogS (ALOGPS)
- -2.40
- LogP (ALOGPS)
- -0.01
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 11
- Polar Surface Area
- 329.11999999999995
- Refractivity
- 156.91550000000007
- Polarizability
- 65.66153430439753
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6789465967304102
- pKa (strongest acidic)
- 3.485920672571437
- Number of Rings
- 5
- 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
- Flavonols
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (189.91426,0.04204204);(209.04428,0.04404404);(271.01785,0.06306306);(299.01837,0.12412412);(300.02017,0.02302302);(301.03543,0.06706707);(301.04456,0.08608609);(302.04248,0.03003003);(313.04153,0.02002002);(327.32129,0.02202202);(344.05783,0.02402402);(355.07126,0.03003003);(379.75693,0.02002002);(405.12967,0.02402402);(423.05853,0.02002002);(461.93097,0.02002002);(462.07797,0.20720721);(462.0979,0.04104104);(463.0694,0.07207207);(463.10406,0.02302302);(466.43481,0.02002002);(504.13101,0.02502503);(505.09369,0.09409409);(506.01929,0.03103103);(507.12024,0.02202202);(527.21887,0.02302302);(625.14136,0.02002002);(627.14172,0.02302302);(667.15002,1.0);(668.12421,0.05105105);(668.16095,0.11811812);(668.18958,0.02202202);(669.16479,0.02302302);(669.18237,0.02302302);(670.15002,0.02402402);(711.1413,0.34734735) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (98.97891,0.01301301);(127.03558,0.02802803);(128.04366,0.02102102);(145.0537,0.03303303);(189.02744,0.01401401);(231.04909,0.01901902);(231.06114,0.02002002);(302.03537,0.01701702);(303.05423,1.0);(304.05133,0.12012012);(304.62283,0.01801802);(306.40939,0.01501502);(327.03479,0.01401401);(351.05273,0.02002002);(369.05093,0.01501502);(412.07803,0.01901902);(455.79953,0.01401401);(463.08401,0.01601602);(463.87122,0.01401401);(464.09695,0.01401401);(464.7287,0.01401401);(465.09219,0.05005005);(465.10416,0.14114114);(465.12457,0.04304304);(466.09647,0.06606607);(466.11551,0.01401401);(467.08725,0.01401401);(467.12927,0.02902903);(471.07593,0.01401401);(523.29028,0.02002002);(533.07648,0.02302302);(533.10052,0.01601602);(551.10376,0.08108108);(552.10181,0.02802803);(557.10626,0.03503504);(577.15277,0.01501502);(697.15393,0.01601602);(711.18103,0.01301301);(713.10773,0.04104104);(713.1413,0.16916917);(713.16266,0.52652653) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (189.91426,0.04214123);(209.04428,0.04441913);(271.01785,0.06264237);(299.01837,0.12414579);(300.02017,0.02277904);(301.03543,0.06719818);(301.04456,0.08656036);(302.04248,0.02961276);(313.04153,0.02050114);(327.32129,0.02164009);(344.05783,0.023918);(355.07126,0.02961276);(379.75693,0.02050114);(405.12967,0.023918);(423.05853,0.02050114);(461.93097,0.02050114);(462.07797,0.20728929);(462.0979,0.04100228);(463.0694,0.07175399);(463.10406,0.02277904);(466.43481,0.02050114);(504.13101,0.02505695);(505.09369,0.09453303);(506.01929,0.03075171);(507.12024,0.02164009);(527.21887,0.02277904);(625.14136,0.02050114);(627.14172,0.02277904);(667.15002,1.0);(668.12421,0.05125285);(668.16095,0.11845103);(668.18958,0.02164009);(669.16479,0.02277904);(669.18237,0.02277904);(670.15002,0.023918);(711.1413,0.34738041) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (189.914,0.042);(209.044,0.044);(271.018,0.063);(299.018,0.124);(300.02,0.023);(301.035,0.067);(301.045,0.087);(302.042,0.03);(313.042,0.021);(327.321,0.022);(344.058,0.024);(355.071,0.03);(379.757,0.021);(405.13,0.024);(423.059,0.021);(461.931,0.021);(462.078,0.207);(462.098,0.041);(463.069,0.072);(463.104,0.023);(466.435,0.021);(504.131,0.025);(505.094,0.095);(506.019,0.031);(507.12,0.022);(527.219,0.023);(625.141,0.021);(627.142,0.023);(667.15,1.0);(668.124,0.051);(668.161,0.118);(668.19,0.022);(669.165,0.023);(669.182,0.023);(670.15,0.024);(711.141,0.347) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (98.97891,0.01282051);(127.03558,0.02790347);(128.04366,0.02111614);(145.0537,0.0331825);(189.02744,0.01357466);(231.04909,0.0188537);(231.06114,0.01960784);(302.03537,0.0173454);(303.05423,1.0);(304.05133,0.1199095);(304.62283,0.01809955);(306.40939,0.01508296);(327.03479,0.01357466);(351.05273,0.01960784);(369.05093,0.01508296);(412.07803,0.0188537);(455.79953,0.01357466);(463.08401,0.0158371);(463.87122,0.01357466);(464.09695,0.01432881);(464.7287,0.01357466);(465.09219,0.0505279);(465.10416,0.14102564);(465.12457,0.04298643);(466.09647,0.06636501);(466.11551,0.01357466);(467.08725,0.01357466);(467.12927,0.02941176);(471.07593,0.01357466);(523.29028,0.01960784);(533.07648,0.02262443);(533.10052,0.0158371);(551.10376,0.08144796);(552.10181,0.02790347);(557.10626,0.0346908);(577.15277,0.01508296);(697.15393,0.0158371);(711.18103,0.01282051);(713.10773,0.04072398);(713.1413,0.16892911);(713.16266,0.52639517) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (98.979,0.013);(127.036,0.028);(128.044,0.021);(145.054,0.033);(189.027,0.014);(231.049,0.019);(231.061,0.02);(302.035,0.017);(303.054,1.0);(304.051,0.12);(304.623,0.018);(306.409,0.015);(327.035,0.014);(351.053,0.02);(369.051,0.015);(412.078,0.019);(455.8,0.014);(463.084,0.016);(463.871,0.014);(464.097,0.014);(464.729,0.014);(465.092,0.051);(465.104,0.141);(465.125,0.043);(466.096,0.066);(466.116,0.014);(467.087,0.014);(467.129,0.029);(471.076,0.014);(523.29,0.02);(533.076,0.023);(533.101,0.016);(551.104,0.081);(552.102,0.028);(557.106,0.035);(577.153,0.015);(697.154,0.016);(711.181,0.013);(713.108,0.041);(713.141,0.169);(713.163,0.526) |
Food Sources
No food source information available
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