Rhamnitol
precursor
Showing entry for Rhamnitol
Identification
- PhytoHub ID
- PHUB002329
- Name
- Rhamnitol
- Systematic Name
- (2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol
- Synonyms
- 1-deoxy-L-mannitol
- 6-Deoxy-L-mannitol
- L-RHAMNITOL
- CAS Number
- 488-28-8
- Average Mass
- 166.173
- Monoisotopic Mass
- 166.084123551
- Chemical Formula
- C6H14O5
- IUPAC Name
- (2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol
- InChI Key
- SKCKOFZKJLZSFA-BXKVDMCESA-N
- InChI Identifier
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1
- SMILES
[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO
- Structure
Structure for Rhamnitol
Calculated Properties
- Solubility (ALOGPS)
- 4.76e+02 g/l
- LogS (ALOGPS)
- 0.46
- LogP (ALOGPS)
- -2.25
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 4
- Polar Surface Area
- 101.15
- Refractivity
- 36.859899999999996
- Polarizability
- 16.24725050306355
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9742106409022417
- pKa (strongest acidic)
- 12.69525446645461
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 445052
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- 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
- Hexoses
- Alternative Parent Names
- ["Fatty alcohols", "Hydrocarbon derivatives", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- ["hexitol"]
- Substituent Names
- ["Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hexose monosaccharide", "Hydrocarbon derivative", "Polyol", "Primary alcohol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (26.01510062,0.6519573774);(27.02292522,0.7401770243);(29.00219012,2.954832804);(31.01783932,4.2772998);(42.01001472,0.8715849668);(43.01783932,2.830408435);(44.02566392,2.493821471);(45.03348852,8.689493358);(46.04131312,0.8030660259);(57.03348852,0.8521243926);(58.00492882,0.7786264344);(59.01275342,4.607082341);(60.02057802,2.175085444);(61.02840262,15.54205397);(62.03622722,0.8213393201);(63.04405182,0.7935736575);(73.02840262,1.576585291);(74.03622722,3.266588375);(75.04405182,7.928450082);(87.04405182,2.879804316);(89.02331672,2.493228608);(90.03114132,0.7171834611);(91.03896592,8.128913421);(93.05461512,0.7227306942);(103.0389659,3.232427546);(105.0546151,10.67579251);(117.0546151,1.024656552);(120.0417046,0.5907787206);(121.0495292,1.328850856);(148.073003,3.119436881);(149.0808276,2.432045862) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (27.02292522,1.940307368);(29.00219012,3.635401863);(31.01783932,5.984971142);(43.01783932,4.83247436);(44.02566392,2.108911909);(45.03348852,3.679329085);(57.03348852,2.474766584);(59.01275342,5.12216899);(60.02057802,4.066835119);(61.02840262,15.63231683);(63.04405182,1.283822377);(73.02840262,2.227978116);(75.04405182,1.760953111);(87.04405182,3.964243269);(89.02331672,2.022668502);(91.03896592,8.04945871);(103.0389659,2.739888733);(105.0546151,1.588872487);(117.0546151,1.316131515);(121.0495292,1.062324573);(148.073003,2.729088398);(149.0808276,2.625629563) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0737694455);(29.03912516,0.0878062013);(31.01838972,0.4451016313);(43.01838972,0.3258425837);(45.03403978,1.001498727);(47.04968984,0.1073977759);(57.03403978,0.8005092488);(59.01330434,0.2316383913);(59.04968984,0.4558957378);(61.0289544,5.662450216);(63.04460446,1.189102272);(73.0289544,0.7979745656);(75.04460446,5.408725961);(77.06025453,0.6010981788);(87.04460446,1.734068513);(89.06025453,0.6596486028);(91.03951908,4.723670063);(93.05516915,0.6091797104);(103.0395191,0.4923038032);(105.0551691,2.861023198);(107.0708192,0.430920799);(117.0551691,0.6979085212);(119.0708192,0.3864889303);(121.0500838,1.027334175);(123.0657338,0.5976215408);(131.0708192,8.349783625);(135.0657338,1.09544916);(137.0813839,0.2932565954);(149.0813839,27.65235955);(151.0606485,0.5467804448);(167.0919486,30.65339183) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (19.01838972,0.1215643122);(27.0234751,0.1413754533);(31.01838972,0.5491858573);(33.03403978,0.13101221);(43.01838972,4.412496452);(45.03403978,4.057105097);(47.04968984,0.3026148318);(57.03403978,5.183711631);(59.01330434,0.7693347432);(59.04968984,2.517258869);(61.0289544,18.43031878);(63.04460446,7.46832809);(73.0289544,6.085298725);(75.04460446,11.47245292);(77.06025453,2.088036828);(87.04460446,3.340913886);(89.06025453,1.224007158);(91.03951908,7.067810309);(93.05516915,1.558046502);(103.0395191,0.1557989088);(105.0551691,2.182117851);(107.0708192,0.5476219423);(117.0551691,0.2200809464);(119.0708192,0.1568181983);(121.0500838,0.1889141617);(123.0657338,0.1511282739);(131.0708192,7.121151252);(135.0657338,0.2031671663);(149.0813839,8.275349627);(151.0606485,0.1203541936);(167.0919486,3.756624827) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,0.1501735271);(19.01838972,0.5906309172);(27.0234751,0.6480204561);(29.03912516,0.2415551967);(31.01838972,4.557702561);(33.03403978,0.4068758119);(43.01838972,9.535756558);(45.03403978,9.092059973);(47.04968984,0.3289500546);(57.03403978,9.334127147);(59.01330434,2.886345914);(59.04968984,5.169261577);(61.0289544,14.15780155);(61.06533991,0.1634636876);(63.04460446,3.071779224);(73.0289544,7.829258873);(75.04460446,8.907439941);(77.06025453,1.191199204);(87.04460446,3.954746793);(89.02386902,0.3153239338);(89.06025453,2.592533396);(91.03951908,3.703125141);(93.05516915,0.6381096817);(103.0395191,0.2782028051);(105.0551691,0.8324794068);(107.0708192,0.1306684448);(117.0551691,0.4943992311);(119.0708192,0.4461082557);(131.0708192,6.74584177);(133.0500838,0.1648712509);(149.0813839,1.441187712) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1109855855);(29.00273965,1.123957);(31.01838972,0.1877422509);(41.00273965,0.1179126275);(43.01838972,1.034138637);(45.03403978,0.1060855099);(55.01838972,0.281735679);(56.99765427,0.2184545684);(57.03403978,3.222916827);(59.01330434,7.051971658);(59.04968984,0.0197726997);(61.0289544,4.883529289);(71.01330434,0.3534719215);(73.0289544,11.04875207);(75.04460446,9.402536207);(85.0289544,0.9913831025);(87.00821896,0.1144046044);(87.04460446,3.925334994);(89.02386902,6.972376293);(89.06025453,0.136765637);(91.03951908,8.169967772);(103.0395191,12.93880449);(105.0551691,7.452066045);(117.0551691,0.7484493054);(119.0344337,0.9641375701);(121.0500838,2.276343826);(133.0500838,0.5906416969);(135.0657338,1.360207338);(147.0657338,3.178641849);(149.0449984,0.3079146001);(165.0762985,10.70859835) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.1759853206);(29.00273965,1.908862256);(31.01838972,0.6696792659);(41.00273965,0.253176024);(43.01838972,2.351245064);(45.03403978,0.275088143);(55.01838972,0.555844831);(56.99765427,1.126840751);(57.03403978,7.272773427);(59.01330434,12.87161345);(59.04968984,0.128805296);(61.0289544,7.944813054);(71.01330434,1.014443666);(73.0289544,16.66864414);(75.04460446,9.315475387);(85.0289544,1.055593487);(87.00821896,0.1415031804);(87.04460446,2.984068494);(89.02386902,8.480854075);(89.06025453,0.2626932341);(91.03951908,8.474849552);(103.0395191,5.121217425);(105.0551691,2.65217796);(117.0551691,0.8603262565);(119.0344337,0.8029166443);(121.0500838,0.8867683673);(133.0500838,0.5398199828);(135.0657338,0.5897030599);(147.0657338,2.796813536);(149.0449984,0.20787661);(165.0762985,1.609528056) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.0548845567);(29.00273965,3.938919789);(31.01838972,0.6958032861);(41.00273965,3.761135732);(43.01838972,9.732088431);(45.03403978,0.1231464719);(55.01838972,2.351856099);(56.99765427,1.949289501);(57.03403978,7.900422428);(59.01330434,22.05516059);(59.04968984,0.0238920367);(61.0289544,9.769285968);(71.01330434,2.125403187);(73.0289544,14.87062216);(75.04460446,4.407819158);(85.0289544,1.313187102);(87.00821896,0.425165105);(87.04460446,2.464270339);(89.02386902,4.128253528);(89.06025453,0.165468246);(91.03951908,2.626486886);(103.0395191,2.132963323);(105.0551691,1.046911654);(117.0551691,0.4558047662);(119.0344337,0.5070276783);(121.0500838,0.1424015299);(133.0500838,0.1516956278);(135.0657338,0.1001435341);(147.0657338,0.3740394873);(149.0449984,0.1691213163);(165.0762985,0.0373304864) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385,100.0);(71.01385,4.13);(71.01385,4.13);(73.0295,4.94);(73.0295,4.94);(87.04515,10.79);(87.04515,10.79);(87.04515,10.79);(89.02442,3.92);(103.04007,6.99);(103.04007,6.99);(165.07685,7.86) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (43.01894,33.35);(45.03459,16.37);(57.03459,10.68);(57.03459,10.68);(59.01385,100.0);(71.01385,13.38);(71.01385,13.38) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,38.04);(43.01894,70.98);(59.01385,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01784,8.45);(45.03349,15.13);(57.03349,10.35);(57.03349,10.35);(75.04406,6.38);(75.04406,6.38);(87.04406,9.02);(87.04406,9.02);(87.04406,9.02);(105.05462,7.24);(105.05462,7.24);(131.07027,100.0);(131.07027,100.0);(131.07027,100.0);(131.07027,100.0);(131.07027,100.0);(131.07027,100.0);(131.07027,100.0);(131.07027,100.0);(149.08084,26.17);(149.08084,26.17);(149.08084,26.17);(149.08084,26.17);(149.08084,26.17) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.01784,100.0);(45.03349,24.43);(57.03349,36.18);(57.03349,36.18);(59.04914,15.24);(59.04914,15.24);(61.02841,66.72);(73.02841,31.14);(73.02841,31.14) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784,93.57);(45.03349,100.0);(57.03349,18.66);(57.03349,18.66);(61.02841,47.77);(75.04406,20.66);(75.04406,20.66) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | 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