Phytuberin
precursor
Showing entry for Phytuberin
Identification
- PhytoHub ID
- PHUB000143
- Name
- Phytuberin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 294.391
- Monoisotopic Mass
- 294.183109317
- Chemical Formula
- C17H26O4
- IUPAC Name
- 2-[(1R,5R,8S,11R)-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl]propan-2-yl acetate
- InChI Key
- YARAJYKHRCCDLG-XLNGHYISSA-N
- InChI Identifier
InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1
- SMILES
[H][C@]1(CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1)C(C)(C)OC(C)=O
- Structure
Structure for Phytuberin
Calculated Properties
- Solubility (ALOGPS)
- 8.24e-03 g/l
- LogS (ALOGPS)
- -4.55
- LogP (ALOGPS)
- 3.66
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 44.760000000000005
- Refractivity
- 79.13919999999999
- Polarizability
- 32.07759516611624
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.11312517597911
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Sesquiterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Sesquiterpenoids
- Direct Parent Name
- Sesquiterpenoids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acid esters", "Dialkyl ethers", "Dihydrofurans", "Furofurans", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["Sesquiterpenoids (C15)", "acetate ester", "cyclic ether", "organic heterotricyclic compound", "sesquiterpenoid"]
- Substituent Names
- ["Aliphatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dialkyl ether", "Dihydrofuran", "Ether", "Furofuran", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Sesquiterpenoid", "Tetrahydrofuran"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,2.650924582);(27.02292522,5.687663548);(39.02292522,1.457281334);(43.01783932,13.54453892);(59.01275342,3.27611218);(60.02057802,1.598426715);(101.059701,8.027211333);(140.0831748,1.59278902);(141.0909994,4.843445119);(149.0960853,2.39571805);(151.1117345,3.581740907);(152.0831748,2.05830319);(153.0909994,1.978808534);(155.1066486,2.756993124);(191.1066486,1.619510388);(191.1430329,3.503063598);(192.1144732,1.83917449);(193.1222978,2.349986859);(193.1586821,2.593480386);(219.137947,1.87498516);(234.1614208,1.747260395);(235.1692454,2.376435768);(237.1485103,3.139426426);(249.1485103,1.81967666);(251.1641595,3.168465995);(252.1719841,2.47352059);(263.1641595,2.249916988);(264.1719841,3.356521981);(265.1798087,2.749661958);(278.151249,1.972715816);(279.1590736,5.716239982) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.4078228065);(43.01838972,2.695355857);(61.0289544,1.154240354);(101.0602545,0.6504832516);(103.0759046,0.2570165376);(117.0915547,0.2157613805);(127.0759046,0.4073426242);(129.0915547,0.4640790067);(165.0915547,0.3565841902);(179.1072047,0.2334257903);(191.1072047,0.7426580633);(193.1228548,2.385123597);(195.1385048,2.070662841);(203.1435902,0.2206087606);(205.1592403,0.2136794364);(219.1385048,0.2437831647);(223.169805,0.2348765873);(233.1541549,2.059999657);(235.169805,13.43958598);(237.1490695,0.2530168074);(249.1490695,0.28621762);(251.1647196,0.2094785419);(253.1803697,19.83959948);(263.1647196,0.8387439821);(265.1439842,0.3877921197);(265.1803697,2.062618375);(267.1596342,0.4455038377);(269.1752843,0.9880970387);(277.1803697,1.96193459);(279.1596342,0.7814243393);(295.1909343,43.49248338) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,2.843026145);(61.0289544,1.943674005);(69.07042529,0.7719408281);(81.07042529,0.6103952892);(95.08607535,0.6069647604);(101.0602545,1.008225695);(139.0759046,1.24305784);(153.0915547,1.352287363);(155.1072047,1.275654598);(165.0915547,1.17367634);(169.1228548,0.664035851);(191.1072047,2.105940046);(193.1228548,5.885688014);(195.1385048,5.754050298);(205.1228548,5.762564291);(207.1385048,2.573859606);(209.1541549,1.818231171);(219.1385048,1.072396886);(223.1334195,1.333399923);(227.1647196,4.008940996);(233.1541549,1.756409466);(235.169805,18.43088884);(249.1490695,1.166200901);(251.1647196,1.042191245);(253.1803697,14.15870502);(265.1439842,0.9818017728);(267.1596342,2.90899763);(269.1752843,2.611765877);(277.1803697,1.584864773);(279.1596342,1.549216102);(295.1909343,10.00094843) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,8.177550193);(45.03403978,3.272206816);(47.04968984,1.568560394);(51.0234751,5.657211336);(57.07042529,4.250404557);(59.04968984,3.654025765);(61.0289544,1.684795603);(67.05477522,2.821489971);(69.07042529,2.457994512);(85.06533991,1.667423635);(87.08098997,3.257811246);(93.07042529,2.062771646);(99.08098997,2.399633896);(101.0602545,3.548442878);(139.0759046,2.250935181);(141.0915547,1.762713686);(143.1072047,2.942160195);(165.0915547,3.536031556);(179.1072047,3.670176615);(193.1228548,2.978134143);(203.1435902,1.763272694);(205.1592403,3.181455294);(207.1385048,1.978461703);(219.1385048,3.098565413);(223.169805,4.480373083);(225.1490695,2.73975821);(233.1541549,1.517654918);(235.169805,9.50320923);(237.1490695,3.46683102);(253.1803697,2.652479295);(279.1596342,1.997465317) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.1110759211);(41.00273965,5.656110897);(43.01838972,0.0466792047);(45.03403978,0.1131935823);(57.03403978,0.2516604849);(59.01330434,3.381484317);(61.0289544,0.0707598876);(99.04460446,0.6446400979);(101.0602545,0.5760279253);(137.0602545,0.2144112036);(139.0759046,0.0530486246);(165.0915547,0.0612124296);(191.1072047,0.109610365);(193.1228548,1.13381127);(207.1385048,0.1878843621);(219.1385048,0.0656962948);(221.1541549,0.086681827);(223.1334195,0.144827472);(225.1490695,0.0528094649);(231.1385048,0.5090358531);(233.1541549,5.155440963);(235.1334195,4.435133586);(247.1334195,0.0724950704);(249.1490695,0.2764167317);(251.1647196,23.03920309);(263.1647196,0.9048274658);(265.1439842,0.095283281);(267.1596342,0.3077244187);(275.1647196,0.772812522);(277.1439842,1.153680798);(293.1752843,50.31632059) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2908326459);(17.00273965,0.352226661);(41.00273965,5.237894859);(45.03403978,0.144592769);(57.03403978,1.078910956);(59.01330434,12.78833368);(59.04968984,0.207881559);(61.0289544,0.276355308);(99.04460446,0.5708834454);(101.0602545,0.6451997857);(137.0602545,0.5142668127);(163.1122901,0.2019778663);(165.0915547,0.3611899647);(191.1072047,0.1714918857);(193.1228548,2.736399322);(203.1435902,0.2996140387);(219.1385048,1.324931519);(221.1541549,4.939426316);(223.1334195,0.1192352836);(231.1385048,0.3857330413);(233.1541549,5.256805611);(235.1334195,4.338581917);(247.1334195,0.2560387139);(249.1490695,0.769247807);(251.1647196,27.24036585);(261.1490695,0.6311004638);(263.1647196,3.250632739);(265.1439842,0.1571968689);(275.1647196,3.025031514);(277.1439842,3.83033763);(293.1752843,18.59728317) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,4.106260196);(41.00273965,9.917029495);(59.01330434,14.34511155);(85.06533991,0.6559474285);(107.0496898,1.706604439);(163.1122901,1.478274254);(193.1228548,1.208410803);(201.1279402,1.003840489);(203.1435902,1.955388319);(205.0864693,0.8494115818);(205.1228548,0.9807273051);(207.1385048,1.189280992);(209.1541549,2.22192269);(217.1228548,1.088267564);(219.1385048,6.492878691);(221.1177694,4.032008877);(221.1541549,20.70632115);(223.1334195,0.7191414246);(225.1490695,2.509369816);(231.1021193,0.6610737243);(231.1385048,1.066772133);(233.1177694,0.9958729758);(233.1541549,1.256461199);(235.1334195,8.774126926);(237.1490695,1.073982098);(245.1541549,1.123100118);(247.1334195,2.115333661);(251.1647196,2.138526187);(261.1490695,0.9346071908);(263.1647196,0.9614446794);(277.1439842,1.732502036) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Damaged potato | Vegetables, Tubers | 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