Isorhamnetin 3-O-rutinoside
precursor
Showing entry for Isorhamnetin 3-O-rutinoside
Identification
- PhytoHub ID
- PHUB000667
- Name
- Isorhamnetin 3-O-rutinoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 462.407
- Monoisotopic Mass
- 462.116211528
- Chemical Formula
- C22H22O11
- IUPAC Name
- 3-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
- InChI Key
- VCUKTRIKOSSHLY-HMMBGAFDSA-N
- InChI Identifier
InChI=1S/C22H22O11/c1-8(23)19-17(28)18(29)22(32-19)33-21-16(27)15-12(26)6-10(24)7-14(15)31-20(21)9-3-4-11(25)13(5-9)30-2/h3-8,17-19,22-26,28-29H,1-2H3/t8?,17-,18+,19-,22-/m0/s1
- SMILES
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@@H](C(C)O)[C@@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
- Structure
Structure for Isorhamnetin 3-O-rutinoside
Calculated Properties
- Solubility (ALOGPS)
- 9.63e-01 g/l
- LogS (ALOGPS)
- -2.68
- LogP (ALOGPS)
- 1.68
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 5
- Polar Surface Area
- 175.37
- Refractivity
- 112.2141
- Polarizability
- 44.46802917392439
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.055701239772265
- pKa (strongest acidic)
- 6.3742891470788
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxolanes", "Phenoxy compounds", "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", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxolane", "Phenol", "Phenol ether", "Phenoxy compound", "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 | (59.04968984,0.5763682353);(61.06533991,0.5600608085);(69.03403978,2.472852638);(71.04968984,0.4558204055);(73.0289544,0.4431606558);(75.04460446,0.4324966271);(85.0289544,0.5200917988);(87.04460446,2.03946185);(89.06025453,0.4626384767);(99.04460446,0.8328474678);(117.0551691,0.6569969473);(125.0602545,0.4300839914);(129.0551691,1.141188095);(131.0708192,0.3895225025);(147.0657338,2.289969281);(285.039913,0.6225332948);(287.0555631,0.4735126363);(299.0555631,1.501193085);(299.0555631,0.5810078548);(301.0348276,1.889997658);(301.0712131,1.348048137);(315.0504777,0.6640310443);(317.0661278,35.47186028);(321.0974279,0.4437808316);(345.0610424,0.4939908821);(427.1029072,3.453245571);(431.0978218,0.4854895207);(445.1134719,9.663957644);(445.1134719,9.318315856);(447.0927364,0.4260011004);(463.1240366,19.45947482) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.05477522,0.4869395436);(45.03403978,0.3819227741);(59.04968984,0.3571556628);(69.03403978,0.4740740761);(73.06533991,0.3080222475);(125.0602545,0.4976187881);(127.0395191,0.2805878677);(129.0551691,3.983788877);(131.0708192,0.4607603669);(147.0657338,3.012578662);(153.0187836,0.5320002242);(261.039913,0.367177935);(273.039913,0.3370223457);(275.0555631,0.4949196446);(285.039913,5.413925067);(287.0555631,10.31969151);(289.0712131,0.3869235777);(299.0555631,6.196255839);(299.0555631,3.71332667);(301.0348276,5.867693618);(301.0712131,0.8444943168);(315.0504777,1.772961208);(317.0661278,43.62380061);(361.0923425,0.3443341111);(427.1029072,2.290492539);(431.0978218,0.415399324);(433.1134719,0.4851541626);(433.1134719,0.2828574645);(445.1134719,1.971422321);(445.1134719,1.997907685);(463.1240366,2.09879096) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,4.602064452);(43.05477522,4.513459142);(55.01838972,0.9866419865);(56.99765427,1.131899048);(59.04968984,4.055349224);(61.06533991,3.223913761);(69.03403978,2.244390661);(73.0289544,2.054606312);(75.04460446,1.014897981);(85.0289544,0.9242445851);(87.04460446,0.9482583611);(99.04460446,0.9132972621);(127.0395191,1.279539415);(129.0551691,4.151839421);(131.0708192,2.347889619);(137.023869,4.556649761);(137.0602545,2.474003394);(151.0395191,3.18461826);(153.0187836,6.212348702);(155.0344337,1.00073757);(245.0449984,2.304646951);(261.0762985,1.562639802);(273.039913,1.159345642);(285.039913,4.828571009);(287.0555631,3.58056214);(299.0555631,7.367748631);(299.0555631,2.971184741);(301.0348276,11.76678862);(301.0712131,1.671909393);(315.0504777,1.367586946);(317.0661278,9.598367206) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.6300743713);(57.03403978,0.5249405926);(59.04968984,0.426584552);(69.03403978,0.3968210866);(87.04460446,1.863201525);(117.0551691,0.5660446674);(123.0446045,1.11810257);(145.0500838,1.604833679);(151.0031336,0.3720886256);(161.023869,0.5639123541);(233.0086129,0.4187619777);(285.039913,0.3133805767);(297.039913,1.083819116);(299.0191776,2.53382817);(309.0610424,1.720474669);(309.0974279,0.4017260939);(313.0348276,0.3846451848);(315.0504777,24.89670452);(325.0923425,0.7263896764);(337.055957,0.6657140611);(339.0504777,1.394626908);(357.0610424,2.74526555);(359.0766924,0.8095169821);(361.0923425,0.754143997);(399.0716071,0.4422316762);(415.0665217,0.7718804906);(417.0821717,1.71210869);(443.0978218,4.309973048);(443.0978218,2.682924716);(445.0770864,1.597158227);(461.1083865,41.56812164) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,0.584207);(57.03403978,1.098175426);(59.04968984,0.6554710208);(107.0133043,0.6951841745);(123.0446045,0.9098477356);(125.023869,0.8233573541);(129.0551691,0.8411959587);(145.0500838,2.790790392);(151.0031336,0.9018758103);(243.0293483,0.6958128167);(257.0086129,0.6055677299);(259.0242629,4.302662282);(259.0606485,1.373741634);(273.039913,1.953583441);(283.0242629,3.649592155);(285.039913,2.203969158);(297.039913,2.935965124);(299.0191776,16.28437234);(299.0555631,1.365755503);(309.0974279,0.5695939899);(313.0348276,1.134638274);(315.0504777,32.91785515);(403.0665217,0.6254783562);(415.0665217,0.9708430447);(417.0821717,1.457977838);(431.0978218,0.6088554616);(443.0978218,4.356252796);(443.0978218,3.355670874);(445.0770864,2.095483746);(445.0770864,0.5663525896);(461.1083865,6.669870818) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.653424178);(43.01838972,1.422329404);(57.03403978,1.880243185);(59.01330434,1.337630589);(59.04968984,0.9353826765);(101.023869,1.255186995);(107.0133043,1.935922167);(109.0289544,1.489881457);(125.023869,2.745392046);(129.0551691,0.9059599335);(135.008219,5.123339277);(145.0500838,1.286089441);(151.0031336,2.37312594);(163.0395191,2.340062124);(217.0500838,1.131566563);(229.0136983,1.519420738);(243.0293483,1.368738242);(254.9929628,1.106784259);(255.0293483,1.347564335);(257.0086129,1.859937428);(259.0242629,1.18729908);(259.0242629,1.6956395);(259.0606485,2.268026971);(271.0242629,1.808636349);(273.039913,4.537978414);(283.0242629,4.952221009);(285.039913,6.537226006);(297.039913,2.993403096);(299.0191776,25.86594284);(313.0348276,1.895876982);(315.0504777,11.23976878) |
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