Oleoside dimethylester
precursor
Showing entry for Oleoside dimethylester
Identification
- PhytoHub ID
- PHUB001684
- Name
- Oleoside dimethylester
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 418.395
- Monoisotopic Mass
- 418.147511657
- Chemical Formula
- C18H26O11
- IUPAC Name
- methyl (2S,3Z,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
- InChI Key
- KYVUMEGNMQDSHO-VQQRNZRFSA-N
- InChI Identifier
InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-/t9-,11+,13+,14-,15+,17-,18?/m0/s1
- SMILES
COC(=O)C[C@H]1\C(=C\C)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
- Structure
Structure for Oleoside dimethylester
Calculated Properties
- Solubility (ALOGPS)
- 6.17e+00 g/l
- LogS (ALOGPS)
- -1.83
- LogP (ALOGPS)
- -0.74
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 8
- Polar Surface Area
- 161.21
- Refractivity
- 94.8888
- Polarizability
- 41.11486998167791
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810849052288235
- pKa (strongest acidic)
- 12.204412619072176
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- 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
- ["Acetals", "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", "Vinylogous esters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteromonocyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Enoate ester", "Glycosyl compound", "Hydrocarbon derivative", "Methyl ester", "Monocyclic monoterpenoid", "Monosaccharide", "Monoterpenoid", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secoiridoid-skeleton", "Secondary alcohol", "Sugar acid", "Terpene glycoside", "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 | (137.0233204,0.9290970774);(139.0389705,2.10402149);(145.0495352,1.275672275);(161.0444498,0.7741492293);(163.0600999,7.514345311);(169.0495352,5.460653048);(171.0651853,0.7751378809);(175.0964854,1.065945764);(177.1121354,1.132345264);(181.0495352,0.9833525248);(181.0706646,1.775580645);(183.0651853,1.690711081);(195.0651853,1.564488234);(197.0808353,0.845808948);(209.0808353,1.117393329);(223.0600999,1.310061863);(225.0757499,5.823535688);(227.0914,2.351176318);(239.0914,3.262144874);(241.0706646,1.101867927);(257.1019647,9.882584009);(317.1230941,0.7510264182);(345.1180087,1.416657185);(347.1336587,0.7284442084);(359.1336587,0.8789467885);(369.1180087,1.163766146);(387.1285734,6.408117263);(389.1442234,1.26293763);(391.1598735,0.8915163904);(401.1442234,6.116741616);(419.1547881,5.415237273) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01784114,0.7670454251);(85.02840582,0.995323219);(125.0597059,1.006834342);(137.0233204,0.8826176649);(139.0389705,1.940893921);(145.0495352,3.426709031);(151.075356,0.9828748532);(163.0600999,6.525978891);(167.0338851,2.119912802);(169.0495352,3.660561255);(171.0651853,1.014103373);(177.1121354,0.758334994);(179.0702706,3.027491671);(181.0495352,0.7461098878);(181.0706646,1.198104904);(183.0651853,1.501687631);(185.0808353,0.9567933747);(195.0651853,2.506200836);(197.0808353,1.931645309);(209.0808353,3.524336103);(211.0964854,3.078159194);(221.0808353,0.7429445238);(225.0757499,3.309382992);(227.0914,2.787265112);(239.0914,6.405258809);(257.1019647,6.032497648);(359.1336587,0.9933035355);(369.1180087,0.7414644502);(387.1285734,1.345743456);(401.1442234,3.354721743);(419.1547881,0.7931722907) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (25.00727645,0.9294731917);(39.02292652,3.953742751);(41.03857658,3.118639762);(43.01784114,1.443500958);(53.03857658,1.059171209);(55.01784114,0.8960926658);(73.02840582,0.8541375713);(85.02840582,1.64286289);(87.04405588,0.8648055017);(95.04914126,1.810583206);(109.0284058,1.230247011);(111.0440559,2.088555905);(139.0389705,3.36994193);(145.0495352,1.266880034);(147.0651853,1.90384858);(163.0600999,1.80154446);(167.0702706,0.8813543006);(169.0495352,2.318928238);(179.0702706,2.944649218);(183.0651853,1.872392188);(195.0651853,4.826514741);(197.0808353,3.883425515);(199.0964854,0.869559496);(225.0757499,2.048722014);(227.0914,0.8261464504);(239.0914,0.78000553);(327.107444,0.9213244057);(341.1230941,0.9461734058);(343.1023586,0.8415779229);(357.1180087,0.9206203733);(401.1442234,1.714566605) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00328823,0.6926909361);(73.02950298,1.416259844);(99.00876754,1.190211868);(101.0244176,0.8758716444);(103.0400677,1.625156139);(133.0506323,1.212609226);(149.045547,0.7759643636);(161.045547,3.476085258);(195.0662824,1.010150967);(197.0819325,2.025355551);(209.0819325,2.199096203);(223.061197,3.513584938);(225.0768471,2.460863081);(237.0768471,2.392585069);(239.0561117,0.7017178542);(255.0874118,12.92074123);(265.0717617,2.228872358);(267.0874118,0.9578051642);(295.0823264,1.938827118);(297.0979765,0.9204538145);(327.1085411,0.9384539992);(341.1241912,0.7825839562);(355.1034558,0.7726280913);(357.1191058,1.009186891);(359.1347559,2.6645425);(385.1140205,7.232628065);(387.1296705,2.733936373);(399.1296705,4.173132012);(417.1402352,15.39436493) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.0189383,2.237303328);(59.01385292,1.420390477);(73.02950298,4.789225315);(133.0506323,1.166524335);(161.045547,6.855939673);(165.0557177,1.348327414);(179.0561117,1.73777003);(179.0713678,1.121125379);(193.0506323,0.9045434023);(195.0662824,1.391525899);(197.0819325,3.112893919);(207.0662824,2.445114009);(209.0819325,2.05536314);(223.061197,4.889232781);(225.0768471,2.822919532);(237.0768471,2.252527789);(239.0561117,1.944503276);(255.0874118,7.986952264);(267.0874118,0.8457351631);(297.0979765,0.8847599459);(327.1085411,1.322429712);(341.1241912,0.8826740992);(355.1034558,1.030852494);(357.1191058,2.73724947);(359.1347559,1.915289397);(371.1347559,0.8925456715);(385.1140205,2.114796992);(387.1296705,2.627209784);(389.1453206,1.6884092);(399.1296705,3.283813469);(417.1402352,1.398484586) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,2.327307758);(43.0189383,5.688334283);(45.03458836,1.590033761);(59.01385292,1.690013297);(73.02950298,2.032468284);(103.0400677,1.104918243);(125.0608031,1.096815318);(127.0764532,1.621655168);(131.0349823,0.9308932751);(137.0244176,1.363402651);(153.0557177,1.828531683);(161.045547,6.137229644);(165.0557177,1.034005);(167.0349823,1.421459744);(169.0506323,1.015471466);(171.0662824,6.131897591);(179.0561117,0.9825793262);(197.0819325,1.48621075);(209.045547,1.016849169);(211.061197,1.567000678);(213.0768471,3.972552077);(223.061197,1.439978583);(225.0768471,1.116453027);(255.0874118,5.115736383);(267.0874118,1.320887345);(269.1030618,0.9942966892);(317.1241912,1.003279146);(355.1034558,0.9638612358);(357.1191058,2.046570727);(387.1296705,1.140566902);(399.1296705,1.677983333) |
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