Verbascoside
precursor
Showing entry for Verbascoside
Identification
- PhytoHub ID
- PHUB000646
- Name
- Verbascoside
- Systematic Name
- Not Available
- Synonyms
- 2-(3,4-dihydroxyphenyl)ethyl 3-O-(α-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl
- 2-(3,4-Dihydroxyphenylethyl) 1-O-a-l-rhamnopyranosyl-(1-3)-b-d-(4-O-caffeyl) glucopyranoside
- Acteoside
- Hydroxytyrosol 1-glycosides; 1-O-[α-L-Rhamnopyranosyl-(1→3)-[3,4-dihydroxy-E-cinnamoyl-(→4)]-β-D-glu
- Kusaginin
- CAS Number
- 61276-17-3
- Average Mass
- 624.592
- Monoisotopic Mass
- 624.205420459
- Chemical Formula
- C29H36O15
- IUPAC Name
- (2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- InChI Key
- FBSKJMQYURKNSU-YHMBLVDVSA-N
- InChI Identifier
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
- SMILES
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H](CO)[C@@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Verbascoside
Calculated Properties
- Solubility (ALOGPS)
- 9.66e-01 g/l
- LogS (ALOGPS)
- -2.81
- LogP (ALOGPS)
- 1.09
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 11
- Polar Surface Area
- 245.28999999999996
- Refractivity
- 148.40310000000002
- Polarizability
- 59.549275966241154
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6121826089947686
- pKa (strongest acidic)
- 9.010190895814455
- 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
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamic acids and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydroxycinnamic acids and derivatives
- Direct Parent Name
- Coumaric acids and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Carbonyl compounds", "Catechols", "Cinnamic acid esters", "Disaccharides", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Styrenes", "Tyrosols and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Cinnamic acid ester", "Coumaric acid or derivatives", "Disaccharide", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Glycosyl compound", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Secondary alcohol", "Styrene", "Tyrosol derivative"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.7207138076);(87.04460446,0.642795852);(109.0289544,0.7807696079);(123.0446045,1.433709761);(125.0602545,1.329241313);(137.0602545,2.867724549);(147.0657338,2.528370771);(155.0708192,4.182946095);(161.023869,1.296883904);(163.0395191,10.7891728);(181.0500838,0.594506374);(235.0606485,0.6494738958);(281.1025133,0.6706308029);(283.1181633,0.6949193296);(297.0974279,0.9719862162);(299.1130779,3.017237789);(315.1079926,2.121796231);(325.0923425,1.00895392);(411.1291219,0.9051497562);(443.1342073,0.6118176734);(445.1709867,5.508981943);(459.1291219,0.6426509701);(461.144772,12.52625932);(463.1604221,0.880514803);(463.1815514,2.416805307);(471.1502513,1.380481111);(479.1553367,13.00726923);(503.1764661,0.5932386033);(589.1921161,0.5887766744);(607.2026808,13.60303856);(625.2132455,11.03318302) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (57.03403978,1.734796278);(109.0289544,1.114919918);(123.0446045,3.203533732);(125.0602545,2.276927781);(129.0551691,1.21441322);(133.0289544,1.075812101);(135.0446045,2.840907527);(137.0602545,10.33433651);(147.0657338,3.376243609);(155.0708192,13.22571873);(161.023869,0.8252206615);(163.0395191,10.15308536);(235.0606485,0.8795407466);(299.1130779,1.668034187);(315.1079926,5.621616264);(317.1236426,3.03163985);(325.0923425,2.553100055);(327.1079926,1.030376966);(341.0872571,0.8843370296);(445.1709867,2.530380361);(447.1291219,0.7305068511);(449.144772,2.348280201);(461.144772,11.58379749);(463.1604221,1.519590883);(463.1815514,1.122060473);(479.1553367,7.404532734);(501.160816,0.8710472366);(515.1764661,0.6948926429);(595.2026808,1.360769946);(607.2026808,2.09093664);(625.2132455,0.6986440151) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (57.03403978,1.891791759);(87.04460446,1.715628805);(109.0289544,2.476778437);(123.0446045,3.479172904);(129.0551691,1.37317113);(131.0708192,1.507580181);(133.0289544,2.013376048);(135.0446045,1.949736378);(137.0602545,8.58807734);(147.0657338,2.389256365);(155.0708192,2.701113085);(161.023869,1.542073356);(163.0395191,5.072384946);(179.0344337,1.513464392);(193.0500838,1.525998705);(225.0762985,1.345984457);(243.0868632,1.599205888);(297.0974279,2.315555352);(299.1130779,10.39781959);(301.128728,1.499037609);(315.1079926,14.63920236);(317.1236426,1.607508139);(325.0923425,5.223531262);(327.1079926,2.309114425);(445.1498574,1.45303312);(445.1709867,1.806615739);(461.144772,7.175568964);(479.1553367,2.002393755);(563.1764661,2.096839236);(565.1921161,1.309611405);(607.2026808,3.479374873) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,1.06496274);(57.03403978,1.023992214);(73.0289544,1.519594184);(87.04460446,1.783538913);(117.0551691,1.22540775);(123.0446045,1.202780634);(135.0446045,1.744062273);(145.0500838,1.603686054);(153.0551691,7.48460195);(161.023869,4.847702407);(163.0606485,3.233564893);(179.0344337,5.730833919);(247.0817778,1.370464433);(251.0555631,1.945684254);(263.0555631,1.543955383);(355.1029072,1.40251353);(385.1134719,1.117484888);(393.1185573,1.186154142);(411.1291219,1.890610737);(441.1396866,1.738075488);(443.1553367,3.107191923);(459.1291219,4.725519927);(461.1659014,5.211398506);(469.1346012,3.11520203);(477.1396866,9.092133813);(487.1451659,2.486295985);(501.1396866,1.32271591);(535.1451659,1.6077507);(605.1870307,4.296223973);(605.1870307,1.578644087);(623.1975954,18.79725236) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.526790893);(59.01330434,2.091722495);(73.0289544,1.432839542);(89.02386902,1.669564036);(121.0289544,3.002855791);(123.0446045,2.273593802);(135.0446045,2.66389392);(145.0500838,4.798993601);(153.0551691,5.609353686);(161.023869,4.807573231);(163.0606485,10.83682308);(179.0344337,9.655469115);(209.0813839,1.647711251);(219.0868632,1.552005535);(225.0762985,3.024263713);(235.0817778,2.041193145);(295.0817778,1.67214836);(297.0974279,3.494464946);(299.1130779,1.759720935);(307.1029072,1.653115218);(323.0766924,2.340432878);(339.0716071,1.544815736);(355.1392927,1.535554545);(443.1553367,3.983122504);(459.1291219,4.996636324);(461.1659014,1.927638988);(469.1346012,3.51473669);(477.1396866,6.086298662);(487.1451659,2.216725512);(605.1870307,2.267778704);(605.1870307,2.372163165) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.637299161);(43.01838972,3.623549887);(55.01838972,1.7651468);(57.03403978,1.870941725);(59.01330434,3.463563591);(73.0289544,3.301725823);(133.0289544,1.032832115);(135.0446045,3.320528807);(145.0500838,2.279206597);(147.0293483,1.003709489);(153.0551691,3.453528397);(161.023869,9.743595428);(163.0606485,8.191049126);(179.0344337,25.04231378);(193.0500838,1.049293192);(195.0657338,1.593790434);(199.097034,1.138733586);(235.0606485,1.592139815);(239.0919486,1.802457508);(249.0974279,1.821898066);(295.0817778,1.352383665);(313.0923425,3.517571083);(315.1079926,2.331128916);(323.0766924,1.82403424);(339.0716071,1.454866347);(341.0872571,1.808742461);(355.1029072,1.463330839);(357.1185573,1.692043443);(445.1134719,0.8630080255);(459.1291219,1.642745309);(477.1396866,3.322842343) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Olive, black | Fruit, Drupes | Publications | Show | |
| Olive, green | Fruit, Drupes | Publications | Show |
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