Linustatin
precursor
Showing entry for Linustatin
Identification
- PhytoHub ID
- PHUB001460
- Name
- Linustatin
- Systematic Name
- Not Available
- Synonyms
- Linamarin gentiobioside
- CAS Number
- 72229-40-4
- Average Mass
- 409.388
- Monoisotopic Mass
- 409.158410693
- Chemical Formula
- C16H27NO11
- IUPAC Name
- 2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propanenitrile
- InChI Key
- FERSMFQBWVBKQK-CXTTVELOSA-N
- InChI Identifier
InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1
- SMILES
CC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N
- Structure
Structure for Linustatin
Calculated Properties
- Solubility (ALOGPS)
- 1.02e+02 g/l
- LogS (ALOGPS)
- -0.60
- LogP (ALOGPS)
- -1.87
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 6
- Polar Surface Area
- 202.32
- Refractivity
- 87.359
- Polarizability
- 38.81215322663193
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981083422322401
- pKa (strongest acidic)
- 11.909485677702325
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- FooDB (Foods)
- FDB017850
- ChEBI
- CHEBI:6483
- PeakForestCompound
- 000889
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Cyanogenic glycosides
- Alternative Parent Names
- ["Acetals", "Disaccharides", "Hydrocarbon derivatives", "Nitriles", "O-glycosyl compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- ["Cyanogenic glucosides derived from valine or isoleucine", "cyanogenic glycoside"]
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteromonocyclic compound", "Carbonitrile", "Cyanogenic glycoside", "Disaccharide", "Hydrocarbon derivative", "Nitrile", "O-glycosyl compound", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.5124909493);(68.05002419,19.14563064);(70.06567426,0.9097678602);(73.0289544,0.502410885);(74.09697438,0.5434693137);(86.06058888,29.46604486);(90.091889,0.3351335175);(103.0395191,0.6581723856);(133.0500838,0.3796605417);(145.0500838,0.5863928569);(161.0449984,0.4445954871);(163.0606485,3.260969506);(177.0762985,0.3629149102);(181.0712131,0.4992089752);(193.0712131,0.628551651);(205.0712131,0.4100648112);(212.0922829,0.3694181964);(230.1028476,3.482335371);(235.0817778,0.4712854823);(248.1134123,2.236463292);(265.0923425,0.7779103014);(295.1029072,0.3796605417);(307.1029072,0.3909804962);(325.1134719,2.057877473);(343.1240366,0.5772640809);(348.1294563,0.4373624969);(374.1451063,1.031604546);(375.1291219,0.88461256);(392.155671,13.93218039);(393.1396866,1.503074186);(410.1662357,12.82249144) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (28.01872406,1.754739856);(41.03912516,2.02552419);(43.01838972,0.753331671);(45.03403978,1.12353958);(52.01872406,0.587487032);(59.04968984,0.3409112006);(68.05002419,38.12097646);(70.06567426,0.8748885286);(75.04460446,0.2604363162);(86.06058888,31.19130284);(145.0500838,2.057068865);(147.0657338,0.3263259631);(161.0449984,0.4126312635);(163.0606485,4.210118211);(165.0762985,0.6052805797);(179.0555631,0.3005189736);(181.0712131,0.3702039208);(230.1028476,2.972243511);(231.0868632,1.222231296);(233.1025133,0.6227956032);(235.1181633,0.3704246241);(248.1134123,2.761218303);(307.1029072,0.876784951);(325.1134719,1.090087563);(374.1451063,0.4122565946);(375.1291219,0.6900096912);(380.155671,0.3833744899);(383.1553367,0.3056002473);(392.155671,1.676665806);(393.1396866,0.6123098029);(410.1662357,0.6887120638) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.178569129);(45.03403978,2.532431927);(52.01872406,2.495748133);(54.03437413,0.7135925377);(57.03403978,1.081504022);(59.01330434,0.6560538606);(68.05002419,31.95055681);(70.02928875,2.706121702);(70.06567426,1.346488448);(71.01330434,0.673728753);(72.08132432,1.324602654);(75.04460446,0.8952262264);(86.06058888,25.29392831);(87.00821896,1.2596934);(89.02386902,0.7316388437);(91.03951908,0.6490141478);(103.0395191,0.6108875038);(145.0500838,1.876312747);(147.0657338,2.087052702);(161.0449984,1.093012079);(163.0606485,7.143660524);(175.0606485,1.286901834);(177.0762985,1.482307724);(193.0712131,0.868774962);(205.0712131,0.6688435974);(230.1028476,1.244563549);(307.1029072,1.00577309);(318.1188916,0.6164278203);(348.1294563,1.563422986);(350.1451063,0.9774704113);(392.155671,0.9856895752) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,3.083188863);(59.01330434,1.113265185);(66.03437413,12.03367814);(68.01363868,1.199317313);(73.0289544,0.925017892);(84.04493881,17.08093714);(87.00821896,2.746566681);(89.02386902,1.961558478);(101.023869,1.140426687);(103.0395191,1.930179666);(126.0555035,1.075155575);(133.0500838,1.576258891);(142.0504181,0.6545902675);(149.0449984,0.9803124323);(161.0449984,4.400089448);(179.0555631,5.435113151);(228.0871975,2.009694006);(235.0817778,0.677700692);(246.0977622,4.128937762);(247.0817778,0.6726110296);(251.0766924,1.286673117);(265.0923425,1.786484446);(270.0977622,0.7401563176);(288.1083269,0.8565710112);(295.1029072,1.499425636);(323.0978218,1.472015695);(339.0927364,0.7352607298);(341.1083865,2.537586866);(378.140021,1.641088601);(390.140021,5.695478914);(408.1505857,16.92465936) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,3.10389864);(57.03403978,2.622705303);(59.01330434,1.8823609);(66.03437413,1.262760943);(68.01363868,0.7471302338);(71.01330434,0.8293642599);(73.0289544,4.825581108);(75.00821896,0.8600005998);(84.04493881,39.70899425);(89.02386902,1.248077551);(103.0395191,1.112986668);(126.0555035,1.012673837);(131.0344337,1.065641815);(133.0500838,1.831460437);(142.0504181,0.7715719729);(149.0449984,1.017523587);(161.0449984,9.937220111);(177.039913,0.9113061973);(179.0555631,7.7084972);(221.0661278,0.721160326);(228.0871975,2.116517675);(235.0817778,0.6333320782);(246.0977622,1.550083801);(288.1083269,0.9733029834);(293.0872571,0.6901387396);(295.1029072,0.9068462669);(318.1188916,0.6346887033);(323.0978218,0.8980642378);(378.140021,1.617650384);(390.140021,4.661872936);(408.1505857,2.13658626) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (26.003074,0.7352241969);(41.00273965,1.858182015);(43.01838972,5.499247787);(45.03403978,1.2776702);(52.01872406,0.5851660837);(56.99765427,0.5360137423);(57.03403978,3.494566087);(59.01330434,3.883243622);(66.03437413,4.775131404);(68.01363868,16.07582218);(68.05002419,1.94817774);(71.01330434,0.8947145094);(73.0289544,1.716801228);(84.04493881,38.47176287);(85.0289544,0.6703770138);(89.02386902,0.8961172114);(103.0395191,0.7359208163);(105.0551691,0.5351781355);(119.0344337,0.551463994);(126.0555035,0.5486585162);(131.0344337,0.7169393157);(147.0293483,0.6671342747);(161.0449984,2.279864623);(179.0555631,6.036857234);(203.0555631,1.118785715);(205.0712131,0.5995913174);(207.0868632,0.5782140869);(221.0661278,0.8092431808);(233.0661278,0.5051039733);(267.1079926,0.4328824931);(318.1188916,0.5659444256) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Flaxseed | Oilseed crops | Publications | Show | |
| linseed | Cereals and cereal products | 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