Isorhamnetin 7-O-rhamnoside
precursor
Showing entry for Isorhamnetin 7-O-rhamnoside
Identification
- PhytoHub ID
- PHUB000669
- Name
- Isorhamnetin 7-O-rhamnoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 478.406
- Monoisotopic Mass
- 478.111126148
- Chemical Formula
- C22H22O12
- IUPAC Name
- 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- YCUNOXSUHVGZRI-XMHBHJPISA-N
- InChI Identifier
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1
- SMILES
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
- Structure
Structure for Isorhamnetin 7-O-rhamnoside
Calculated Properties
- Solubility (ALOGPS)
- 1.07e+00 g/l
- LogS (ALOGPS)
- -2.65
- LogP (ALOGPS)
- 0.49
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 5
- Polar Surface Area
- 195.59999999999997
- Refractivity
- 113.4889
- Polarizability
- 46.10946355650056
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.981092343758667
- pKa (strongest acidic)
- 7.089468804876817
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 75752
- PubChem
- 6455477
- Chemistry Dashboard
- DTXSID40217776
- MetaboLights
- MTBLC75752
- Phenol-Explorer
- 306
- PeakForestCompound
- 000525
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-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-O-methylated flavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavonols", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["beta-D-glucoside", "glycosyloxyflavone", "monomethoxyflavone", "monosaccharide derivative", "trihydroxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "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 | (43.01838972,0.7604157028);(73.0289544,0.6813589996);(85.0289544,0.3682763807);(103.0395191,0.9043185757);(105.0551691,0.3429589764);(125.0602545,0.441162531);(133.0500838,0.5036101496);(145.0500838,0.5358475657);(147.0657338,0.2649549521);(161.0449984,0.3532312666);(163.0606485,3.004252495);(181.0712131,0.4259954841);(285.039913,0.5208223172);(287.0555631,0.3843847032);(299.0555631,0.8731795587);(299.0555631,11.61074383);(301.0348276,1.797141078);(301.0712131,1.252848527);(315.0504777,0.6542084627);(317.0661278,33.82883454);(321.0974279,0.453619857);(323.1130779,0.4538826534);(325.128728,0.4538826534);(355.0665217,0.3036036094);(443.0978218,1.509112034);(447.0927364,0.7262875729);(449.1083865,0.4292244559);(461.1083865,10.71674177);(461.1083865,4.768052243);(461.1083865,0.504791538);(479.1189512,20.17225552) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.514429523);(45.03403978,0.6283470919);(125.0602545,0.5179541959);(137.023869,0.5028686884);(145.0500838,2.874048334);(147.0657338,0.3673983141);(153.0187836,0.3431173862);(163.0606485,3.549936135);(195.0293483,0.3242330255);(261.039913,0.311052694);(269.0449984,1.430924942);(275.0555631,0.462425673);(285.039913,4.607593396);(287.0555631,9.716412938);(289.0712131,0.3005760468);(299.0555631,18.20914102);(299.0555631,2.146187995);(301.0348276,5.073689099);(301.0712131,0.7929042692);(315.0504777,1.529432883);(317.0661278,36.94319305);(357.0610424,0.4576545093);(359.0766924,0.295299133);(417.0821717,0.3319670436);(443.0978218,1.034499585);(447.0927364,0.3870726485);(449.1083865,0.3881215716);(449.1083865,0.353271073);(461.1083865,1.658137106);(461.1083865,1.315169932);(479.1189512,1.632940699) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,5.843035257);(45.03403978,1.172343753);(59.01330434,0.9689995572);(71.01330434,0.9857040481);(73.0289544,1.334186329);(87.00821896,1.639007319);(89.02386902,1.115972622);(101.023869,0.9822584716);(103.0395191,1.088262511);(107.0496898,1.139424669);(137.023869,7.59597014);(137.0602545,4.857383317);(145.0500838,2.295333984);(147.0657338,2.353952656);(151.0395191,2.6816046);(153.0187836,4.252228277);(195.0293483,1.125974772);(245.0449984,2.410332258);(249.039913,1.084792275);(267.0504777,1.026415725);(269.0449984,1.276945869);(275.0555631,1.404043568);(285.039913,4.115019014);(287.0555631,3.746572394);(287.0766924,1.232916818);(299.0555631,13.81200702);(299.0555631,3.837258834);(301.0348276,10.32962909);(301.0712131,1.039384752);(315.0504777,1.446327342);(317.0661278,11.80671276) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.7716864696);(59.01330434,1.020747257);(73.0289544,1.309716355);(85.0289544,0.6394237992);(89.02386902,2.698136693);(103.0395191,2.98098163);(119.0344337,0.5813196089);(123.0446045,0.994468589);(133.0500838,2.094510364);(149.023869,0.6135787686);(149.0449984,0.9285752554);(161.0449984,1.900176063);(163.0395191,0.6667886417);(179.0555631,1.365129978);(269.0661278,0.7623651852);(297.039913,4.166749005);(299.0191776,2.541373218);(313.055957,0.6506013621);(315.0504777,23.14605494);(325.055957,0.6314109092);(353.0508716,0.6225005761);(357.0610424,1.718278635);(373.055957,1.048038408);(387.0716071,0.7827781766);(419.0978218,1.387818451);(421.1134719,0.910948465);(445.0770864,0.5665353741);(447.0927364,1.042917101);(459.0927364,4.103523354);(459.0927364,3.477113626);(477.1033011,33.87575374) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.632540768);(45.03403978,0.9795183519);(59.01330434,1.659416329);(73.0289544,2.758570594);(101.023869,0.8254724659);(103.0395191,1.308066794);(117.0551691,0.7846154093);(133.0500838,1.352713451);(161.0449984,3.563345723);(163.0395191,0.8383680284);(179.0555631,2.155921568);(259.0242629,3.999554347);(273.039913,1.495621998);(283.0242629,2.390905225);(285.039913,1.767824235);(285.0610424,1.069393458);(297.039913,3.467862636);(299.0191776,15.17387751);(313.0348276,1.155295667);(315.0504777,30.55532115);(327.0504777,1.484374455);(357.0610424,1.531841857);(373.055957,1.295618349);(387.0716071,0.8881238962);(421.1134719,0.8029161707);(445.0770864,1.113322016);(447.0927364,0.9513423909);(459.0927364,2.478700784);(459.0927364,3.140280627);(461.072001,1.639270864);(477.1033011,4.740002887) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.697885363);(43.01838972,6.313808145);(45.03403978,1.770531553);(56.99765427,0.8617830576);(59.01330434,2.817961644);(71.01330434,1.354066237);(73.0289544,1.992279041);(89.02386902,1.124709894);(105.0551691,0.6484978696);(131.0344337,1.02191069);(135.008219,2.271446199);(149.023869,2.146162421);(151.0031336,1.242787645);(161.0449984,0.700106735);(163.0395191,2.510947446);(165.0187836,0.9232850482);(245.0449984,3.606886667);(254.9929628,0.9808580018);(257.0086129,1.648319892);(259.0242629,2.670535746);(259.0606485,0.9788246795);(271.0242629,0.8632079681);(273.039913,3.897316667);(283.0242629,4.43988587);(285.039913,2.802158382);(285.0610424,1.118768835);(297.039913,2.18613435);(299.0191776,23.11961144);(299.0555631,0.6294474251);(313.0348276,2.929179354);(315.0504777,17.73069574) |
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