Oleuropein-aglycone
precursor
Showing entry for Oleuropein-aglycone
Identification
- PhytoHub ID
- PHUB001685
- Name
- Oleuropein-aglycone
- Systematic Name
- Not Available
- Synonyms
- oleuropein aglycone
- CAS Number
- 31773-95-2
- Average Mass
- 378.377
- Monoisotopic Mass
- 378.131467668
- Chemical Formula
- C19H22O8
- IUPAC Name
- methyl (3Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
- InChI Key
- BIWKXNFEOZXNLX-BASWHVEKSA-N
- InChI Identifier
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-
- SMILES
COC(=O)C1=COC(O)\C(=C/C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1
- Structure
Structure for Oleuropein-aglycone
Calculated Properties
- Solubility (ALOGPS)
- 4.20e-02 g/l
- LogS (ALOGPS)
- -3.95
- LogP (ALOGPS)
- 2.16
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 8
- Polar Surface Area
- 122.52000000000001
- Refractivity
- 95.8049
- Polarizability
- 37.78904392577818
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.209793447953245
- pKa (strongest acidic)
- 9.283318444841122
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
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
- Monoterpenoids
- Direct Parent Name
- Iridoids and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aromatic monoterpenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Catechols", "Dicarboxylic acids and derivatives", "Enoate esters", "Hemiacetals", "Hydrocarbon derivatives", "Methyl esters", "Monocyclic monoterpenoids", "Organic oxides", "Oxacyclic compounds", "Tyrosols and derivatives", "Vinylogous esters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteromonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Dicarboxylic acid or derivatives", "Enoate ester", "Hemiacetal", "Hydrocarbon derivative", "Methyl ester", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Secoiridoid-skeleton", "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 | (109.0284058,1.310060605);(123.0440559,1.136957104);(135.0440559,0.8985332188);(137.0597059,8.353734485);(139.0389705,1.023485289);(155.0702706,1.26988672);(165.0546206,0.8855521625);(181.0495352,1.619827965);(183.0651853,2.804893778);(185.0808353,0.9522596851);(195.0651853,0.8961525243);(197.0808353,1.814848279);(207.0651853,2.429062365);(223.0600999,1.023595338);(225.0757499,4.756321491);(261.0757499,0.9879056074);(273.0757499,0.7253302643);(277.1070501,1.322941132);(289.0706646,0.9454011962);(291.0863146,7.095183813);(293.1019647,1.332830699);(305.1019647,0.8221527086);(319.1176147,0.8337346031);(331.1176147,1.896582888);(333.1332648,0.984180071);(347.1125294,4.95182582);(349.0917939,0.7372969267);(349.1281794,1.522667119);(351.1438295,0.870546525);(361.1281794,4.770290719);(379.1387441,13.75924443) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (39.02292652,1.066589724);(41.03857658,0.8172303381);(107.0491413,0.8126335995);(109.0284058,2.799219046);(109.0647913,2.612284046);(111.0440559,1.324590795);(123.0440559,1.070126965);(135.0440559,1.261462988);(137.0233204,2.177108822);(137.0597059,18.20652723);(139.0389705,1.729265331);(155.0702706,2.198919015);(165.0546206,0.8357149098);(179.0702706,1.626259246);(181.0495352,1.400145818);(183.0651853,1.044936719);(195.0651853,1.207330458);(197.0808353,2.347704162);(207.0651853,1.803531349);(225.0757499,3.073006491);(289.0706646,1.36696382);(291.0863146,2.054592812);(293.1019647,1.149252174);(319.1176147,0.9844561617);(331.1176147,1.497996624);(333.1332648,1.663043581);(347.1125294,1.320035292);(349.1281794,1.889580459);(351.1438295,1.352878336);(361.1281794,2.938157736);(379.1387441,1.541664456) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (25.00727645,1.340856208);(39.02292652,6.238466091);(41.03857658,5.461246818);(43.05422664,0.8449653921);(45.06987671,1.02268971);(49.00727645,1.20705707);(55.01784114,2.291878678);(65.03857658,0.8215251248);(75.02292652,0.9704334482);(95.04914126,2.192469474);(97.02840582,0.8753025528);(99.04405588,0.8954281158);(109.0284058,2.115829192);(111.0440559,2.075229436);(121.0284058,0.9177356298);(123.0440559,4.844996743);(125.0597059,1.768992048);(135.0440559,0.6724607179);(137.0597059,15.32393004);(139.0389705,1.212621026);(165.0546206,1.416335357);(181.0495352,0.7094186089);(207.0651853,0.7996641063);(231.0651853,1.009961817);(233.0808353,1.451012249);(247.0964854,1.287981343);(261.0757499,1.628165723);(317.1019647,0.9597178992);(321.1332648,0.9532837479);(349.1281794,0.9313197121);(361.1281794,0.9203261371) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (83.01385292,1.278572199);(99.00876754,3.593652613);(101.0244176,1.784829046);(123.045153,1.833546355);(135.045153,3.066429701);(153.0557177,3.812936194);(165.0557177,1.189152265);(177.0557177,1.085705953);(179.0713678,0.928068872);(183.0662824,0.7600599286);(193.0506323,2.053869173);(195.0662824,2.919474173);(197.0819325,2.576066106);(223.061197,11.9231091);(241.0717617,3.313993102);(307.0823264,1.476325803);(319.1187119,2.682900964);(331.1187119,4.275479608);(333.134362,0.9258620829);(345.0979765,2.996947057);(347.1136265,2.057190395);(349.1292766,1.254034843);(359.1136265,1.174317223);(377.1241912,21.27937979) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (69.03458836,1.549547115);(71.05023842,0.8485621545);(99.00876754,0.9763776643);(123.045153,2.274719979);(135.045153,1.773827005);(153.0557177,3.994615581);(165.0557177,2.651114192);(167.0713678,1.089482145);(179.0349823,1.108947979);(181.0506323,2.187893078);(183.0662824,1.470204864);(193.0506323,2.803496618);(195.0662824,5.727889939);(197.0819325,2.261664211);(209.045547,2.517508898);(211.061197,3.107733749);(223.061197,5.134199637);(225.0404616,0.942009337);(239.0561117,0.8560960596);(241.0717617,4.228646889);(269.1030618,1.110719861);(279.0874118,0.8651165616);(287.0924972,1.215668637);(317.1030618,3.938225045);(319.1187119,3.931450844);(331.1187119,2.220995577);(345.0979765,1.251342235);(347.1136265,2.595862805);(349.1292766,4.572800623);(359.1136265,1.760598617);(377.1241912,2.053224973) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (44.99820285,1.346419929);(59.01385292,1.053696691);(83.01385292,1.221456695);(95.01385292,1.309574046);(99.04515304,1.277737906);(109.029503,3.981863969);(121.029503,4.462882511);(123.045153,5.755744721);(125.0608031,1.237030308);(135.045153,2.972865573);(137.0244176,2.018343274);(139.0400677,5.701546648);(139.0764532,0.8687167193);(151.0036822,1.357268925);(153.0193322,2.403276222);(153.0557177,2.674529997);(155.0349823,4.20422651);(157.0506323,7.328823088);(165.0557177,1.690169255);(181.0506323,3.31054921);(183.0662824,1.766108486);(193.0506323,0.9542315591);(195.0662824,1.666534908);(247.0975825,0.8324209811);(249.1132326,0.9622259873);(277.1081472,1.073142411);(287.0561117,0.855468216);(287.0924972,1.184570707);(317.1030618,1.009692771);(349.1292766,1.006331441);(359.1136265,1.231187998) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Olive oil | Fats and oils | Publications | Show | |
| Olive, black | 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