Monotropein
precursor
Showing entry for Monotropein
Identification
- PhytoHub ID
- PHUB000065
- Name
- Monotropein
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 390.341
- Monoisotopic Mass
- 390.116211528
- Chemical Formula
- C16H22O11
- IUPAC Name
- (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
- InChI Key
- HPWWQPXTUDMRBI-NJPMDSMTSA-N
- InChI Identifier
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
- SMILES
[H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O
- Structure
Structure for Monotropein
Calculated Properties
- Solubility (ALOGPS)
- 5.02e+01 g/l
- LogS (ALOGPS)
- -0.89
- LogP (ALOGPS)
- -1.91
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 5
- Polar Surface Area
- 186.36999999999998
- Refractivity
- 85.01739999999998
- Polarizability
- 36.6225388734109
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.9810847602026636
- pKa (strongest acidic)
- 3.9137748463385265
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Miscellaneous terpenoids
- 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
- Iridoid O-glycosides
- Alternative Parent Names
- ["Acetals", "Bicyclic monoterpenoids", "Carbonyl compounds", "Carboxylic acids", "Hexoses", "Hydrocarbon derivatives", "Iridoids and derivatives", "Monocarboxylic acids and derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Tertiary alcohols", "Vinylogous esters"]
- External Descriptor Annotations
- ["Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids", "Iridoids", "beta-D-glucoside", "cyclopentapyran", "iridoid monoterpenoid", "monocarboxylic acid", "monosaccharide derivative"]
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Iridoid o-glycoside", "Iridoid-skeleton", "Monocarboxylic acid or derivatives", "Monosaccharide", "Monoterpenoid", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Tertiary alcohol", "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 | (43.01838972,0.5393672643);(103.0395191,0.6784020196);(145.0500838,2.158854494);(147.0657338,0.8294846016);(159.0293483,0.601714803);(161.0449984,1.22426343);(163.0606485,11.88600336);(165.0551691,0.7698291836);(165.0762985,0.915828011);(181.0500838,3.59239439);(181.0712131,2.782812242);(183.0657338,1.850684458);(185.0813839,0.7816316552);(193.0500838,0.9839896657);(197.0449984,0.8205197972);(209.0449984,0.8975224034);(211.0606485,15.3754513);(213.0762985,1.491689249);(229.0712131,19.18865775);(233.1025133,0.5619135441);(235.1181633,0.5619135441);(303.1079926,1.026142652);(327.1079926,1.005158962);(329.0872571,0.8404246028);(331.1029072,0.656188547);(345.1185573,1.34588784);(355.1029072,2.294273938);(359.0978218,0.8328645569);(373.1134719,11.33737729);(373.1134719,0.9139542398);(391.1240366,11.2548002) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.637616296);(45.03403978,0.757247055);(73.0289544,0.6447083807);(83.01330434,0.6138267907);(127.0395191,1.112014884);(129.0551691,0.6491163585);(137.0602545,1.009775491);(139.0395191,1.398302775);(143.0344337,1.60252043);(145.0500838,5.09384647);(155.0344337,1.15078935);(163.0606485,10.04495516);(165.0551691,3.288966459);(167.0708192,1.130169085);(181.0500838,4.702383561);(181.0712131,1.82676924);(183.0657338,3.959592408);(185.0813839,2.410440508);(193.0500838,3.553167993);(195.0657338,0.9739191146);(209.0449984,0.9566030598);(211.0606485,24.80207673);(213.0762985,2.452954112);(227.0555631,0.5869959956);(229.0712131,10.48225118);(327.1079926,1.580239199);(329.1236426,0.6727507637);(345.1185573,1.032998615);(355.1029072,3.605499179);(373.1134719,4.8268809);(391.1240366,1.440622454) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,6.112933869);(45.03403978,1.440290235);(87.00821896,4.009452504);(89.02386902,2.198240028);(101.023869,1.671538062);(103.0395191,2.248566671);(111.0446045,2.714301346);(113.0602545,1.313752694);(125.0602545,1.621983125);(139.0395191,1.583400892);(143.0344337,4.130033429);(145.0500838,3.573216466);(147.0657338,4.739798376);(153.0551691,4.56462116);(155.0344337,3.893500907);(163.0606485,2.863839724);(165.0551691,3.576697261);(169.0500838,2.758969973);(181.0500838,6.803619);(183.0657338,1.853843825);(193.0500838,1.464177314);(195.0657338,1.777620704);(197.0449984,2.239103134);(209.0449984,1.24125391);(211.0606485,16.00788468);(213.0762985,1.618201332);(229.0712131,4.838207769);(301.0923425,1.349239591);(329.0872571,2.872135818);(331.1029072,1.573145289);(333.1185573,1.346430908) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.7402613327);(59.01330434,0.7171748473);(68.99765427,0.8666512894);(71.01330434,0.7348276521);(73.0289544,1.007603883);(84.99256889,1.381225603);(87.00821896,1.071304603);(89.02386902,1.775785419);(103.0395191,2.064097191);(133.0500838,1.526161035);(149.0449984,0.968888051);(161.0449984,4.366389914);(179.0344337,0.8786736366);(179.0555631,0.7801437569);(181.0500838,4.411873376);(183.0657338,3.702710277);(195.0293483,1.362938187);(197.0449984,1.493965263);(209.0449984,6.30603242);(223.0606485,1.625585972);(227.0555631,17.04111876);(251.0555631,1.003156119);(253.0712131,1.4513559);(269.0661278,1.067753545);(281.0661278,0.7777092552);(327.1079926,3.470244511);(341.0872571,0.8724085706);(345.1185573,6.807515756);(359.0978218,3.334943975);(371.0978218,6.584883655);(389.1083865,19.80661624) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.580081367);(59.01330434,1.526044069);(71.01330434,1.307792575);(73.0289544,7.463985736);(103.0395191,1.204577354);(131.0344337,1.337144946);(137.023869,1.746903326);(161.0449984,10.54913786);(165.0551691,2.418855467);(167.0344337,2.494301267);(169.0500838,1.609826119);(179.0344337,2.90788775);(179.0555631,2.928457242);(181.0500838,4.687883861);(183.0657338,6.022288814);(195.0293483,2.742129334);(197.0449984,4.389595473);(209.0449984,6.21033648);(227.0555631,12.94593287);(313.0923425,1.097082425);(315.0716071,1.604192826);(315.1079926,1.650509422);(327.1079926,3.301434825);(329.0872571,1.624022251);(345.1185573,2.978459172);(357.0821717,1.35442413);(359.0978218,2.211113846);(359.0978218,1.299854457);(371.0978218,3.417119315);(371.0978218,1.292329893);(389.1083865,2.096295528) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.294649872);(43.01838972,8.034220003);(45.03403978,2.119200462);(59.01330434,3.917044245);(68.99765427,2.497044799);(71.01330434,2.146746032);(73.0289544,4.730262164);(89.02386902,1.738217919);(103.0395191,2.020353673);(111.0446045,2.873539841);(113.0602545,4.711641567);(131.0344337,2.589484041);(137.023869,1.896877775);(139.0395191,2.424034763);(141.0187836,1.299755614);(153.0187836,4.509105254);(155.0344337,2.084575271);(157.0500838,8.166530891);(161.0449984,6.159803966);(179.0344337,1.226693386);(181.0500838,1.473984482);(183.0657338,2.019376761);(193.0136983,1.942504958);(195.0293483,2.938956887);(197.0449984,3.398779767);(199.0606485,4.937115905);(203.0919486,1.182417053);(207.0504777,1.233540233);(209.0449984,1.216814904);(227.0555631,8.787854861);(329.0872571,1.428872649) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| American cranberry | Fruit, Berries | Publications | Show | |
| Bilberry | Fruit, Berries | 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