Ligstroside
precursor
Showing entry for Ligstroside
Identification
- PhytoHub ID
- PHUB001694
- Name
- Ligstroside
- Systematic Name
- Not Available
- Synonyms
- p-HPEA-Elenolic acid glucoside
- CAS Number
- Not Available
- Average Mass
- 524.519
- Monoisotopic Mass
- 524.18937647
- Chemical Formula
- C25H32O12
- IUPAC Name
- methyl 3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
- InChI Key
- GMQXOLRKJQWPNB-INPORNBYSA-N
- InChI Identifier
InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21-,22-,24?,25+/m1/s1
- SMILES
[H]C(C)=C1C([H])(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)C1([H])CC(=O)OCCC1=CC=C(O)C=C1
- Structure
Structure for Ligstroside
Calculated Properties
- Solubility (ALOGPS)
- 7.24e-01 g/l
- LogS (ALOGPS)
- -2.86
- LogP (ALOGPS)
- 0.77
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 11
- Polar Surface Area
- 181.43999999999997
- Refractivity
- 126.23729999999998
- Polarizability
- 52.302281586844
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810849052288235
- pKa (strongest acidic)
- 9.502876651956331
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- Phenol-Explorer
- 680
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Terpene glycosides
- Direct Parent Name
- Terpene glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Aromatic monoterpenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Dicarboxylic acids and derivatives", "Enoate esters", "Hydrocarbon derivatives", "Iridoids and derivatives", "Methyl esters", "Monocyclic monoterpenoids", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Sugar acids and derivatives", "Tyrosols and derivatives", "Vinylogous esters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteromonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Enoate ester", "Glycosyl compound", "Hydrocarbon derivative", "Methyl ester", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Monosaccharide", "Monoterpenoid", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Secoiridoid-skeleton", "Secondary alcohol", "Sugar acid", "Terpene glycoside", "Tyrosol derivative", "Vinylogous ester"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (121.0647913,5.543157268);(139.0389705,0.8145145998);(139.075356,0.8548446798);(145.0495352,1.292013682);(161.0444498,0.7691140442);(163.0600999,7.266381531);(181.0495352,0.9747473157);(181.0706646,1.657051194);(183.0651853,1.677628485);(191.0702706,1.062960935);(195.0651853,0.8012375416);(225.0757499,1.64422755);(273.0757499,0.6352424879);(275.0914,5.63911111);(277.1070501,0.8828405231);(281.1383502,0.9604586762);(283.1540003,0.9604586762);(301.1070501,0.6570810711);(315.1227001,0.9034502519);(331.1176147,1.512985682);(333.1332648,0.8257638976);(345.1180087,0.867945974);(345.1332648,3.468561054);(347.1489149,0.6163738238);(363.1438295,9.814602752);(387.1285734,1.584364069);(423.1649589,0.7462375217);(493.1704382,2.017349549);(495.1860882,0.8096950137);(507.1860882,6.52068011);(525.1966529,5.357250302) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01784114,0.6312072167);(95.04914126,0.6774303788);(119.0491413,0.7180833213);(121.0647913,16.18448822);(139.0389705,1.385329799);(139.075356,2.174831333);(145.0495352,2.914575708);(163.0600999,5.654563834);(179.0702706,1.762680421);(181.0706646,1.079378988);(183.0651853,1.582749191);(195.0651853,0.9872938976);(197.0808353,0.9368431022);(209.0808353,0.8650875216);(225.0757499,2.055656734);(227.0914,1.414866483);(273.0757499,1.092487278);(275.0914,2.064348466);(277.1070501,0.6294937216);(285.1121354,0.717466151);(293.1019647,0.6596108335);(315.1227001,1.707320145);(317.1383502,1.332401785);(331.1176147,1.048277507);(333.1332648,1.058904895);(345.1332648,4.697363506);(361.1281794,0.745505804);(363.1438295,4.047891816);(369.1180087,0.8188973391);(387.1285734,0.9158249587);(507.1860882,2.889021006) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (25.00727645,0.7892020108);(39.02292652,3.351846805);(41.03857658,2.587551935);(43.01784114,1.252289562);(45.06987671,0.7815813435);(53.03857658,0.9398111313);(55.01784114,1.314020493);(95.04914126,1.214403511);(107.0491413,1.74278783);(121.0647913,10.29976196);(139.0389705,1.634772464);(145.0495352,1.193135056);(147.0651853,1.595458091);(163.0600999,1.351256995);(179.0702706,1.064279571);(183.0651853,1.804020623);(191.0702706,1.115924496);(195.0651853,2.00067953);(197.0808353,2.611872944);(217.0859207,0.7331552222);(225.0757499,0.8357350588);(245.0808353,0.8882281966);(275.0914,1.64514522);(301.1070501,0.7465906654);(303.1227001,0.7916314613);(331.1176147,0.9174509052);(345.1332648,0.6887568644);(361.1281794,0.7446678026);(449.1442234,0.7096157991);(463.1598735,0.7638209745);(507.1860882,1.731325606) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (99.00876754,0.9760749404);(101.0244176,0.8047353602);(103.0400677,1.441353219);(107.0502384,1.354550338);(119.0502384,2.36907158);(133.0506323,1.035592275);(137.0608031,2.759660968);(149.045547,0.6730015839);(161.045547,3.08420426);(179.0713678,0.8281522709);(197.0819325,0.8747860243);(223.061197,1.98341994);(265.0717617,1.925653822);(295.0823264,1.569137523);(301.1081472,0.6660342903);(303.1237973,1.011199942);(315.1237973,1.671991965);(329.1030618,0.7206064219);(331.1187119,0.9138276373);(343.1187119,2.147868212);(355.1034558,0.6372083581);(359.1347559,1.331891743);(361.1292766,11.09818624);(385.1140205,6.304360846);(403.1245851,1.649617908);(403.1398413,0.7368136046);(465.1766207,1.191283264);(491.1558853,1.567359775);(493.1715353,1.645081156);(505.1715353,4.183856684);(523.1821,12.30404054) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.0189383,1.948429612);(73.02950298,3.312396864);(107.0502384,1.395408388);(119.0502384,1.219948564);(137.0608031,2.079435005);(161.045547,5.956805788);(165.0557177,1.045832915);(179.0561117,1.779545432);(179.0713678,0.9974726652);(207.0662824,1.417960385);(223.061197,3.388676168);(225.0768471,0.9669101805);(239.0561117,1.438201544);(301.1081472,0.9443939865);(303.1237973,1.890990114);(313.1081472,0.9495354827);(329.1030618,1.335225676);(331.1187119,1.209775635);(343.1187119,2.026077606);(357.1191058,1.692898996);(361.1292766,6.121283277);(385.1140205,3.071599149);(401.1089351,0.9367868756);(403.1245851,1.730727056);(463.1609706,1.781832661);(465.1766207,0.9188297695);(491.1558853,1.084385017);(493.1715353,2.204760692);(495.1871854,1.385947825);(505.1715353,3.223863702);(523.1821,0.9459471948) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,1.365529225);(43.0189383,4.546536915);(45.03458836,1.415483312);(59.01385292,1.234951898);(73.02950298,1.39632552);(93.03458836,1.379342352);(105.0345884,1.487105531);(107.0502384,2.455262466);(119.0502384,0.7811878089);(131.0349823,1.097339031);(155.0349823,1.165908838);(161.045547,4.963219544);(179.0561117,1.63250206);(223.061197,1.307821884);(233.118318,1.039531956);(259.0975825,1.155246077);(265.0717617,0.8697037798);(273.0768471,0.9558775963);(277.1081472,5.724941658);(283.0823264,1.919407721);(301.0928911,1.273511306);(315.0874118,0.8860593134);(319.1034558,1.978553683);(319.1187119,3.192292652);(357.1191058,1.030983898);(361.1292766,2.926467814);(373.1292766,0.9266589258);(463.1609706,1.313847734);(491.1558853,1.050720454);(493.1715353,0.7982383455);(505.1715353,1.48741016) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Olive oil | Fats and oils | 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