Calystegine A3
precursor
Showing entry for Calystegine A3
Identification
- PhytoHub ID
- PHUB003095
- Name
- Calystegine A3
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 159.185
- Monoisotopic Mass
- 159.089543283
- Chemical Formula
- C7H13NO3
- IUPAC Name
- (2R,3R)-8-azabicyclo[3.2.1]octane-1,2,3-triol
- InChI Key
- XOCBOVUINUHZJA-RKXXOXFUSA-N
- InChI Identifier
InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4?,5-,6-,7?/m1/s1
- SMILES
O[C@@H]1CC2CCC(O)(N2)[C@@H]1O
- Structure
Structure for Calystegine A3
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 0
- Polar Surface Area
- 72.72
- Refractivity
- 37.97389999999999
- Polarizability
- 15.719428717673994
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.140574878413886
- pKa (strongest acidic)
- 12.234223062209619
- 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
- N-containing compound metabolites
- Class
- Miscellaneous N-containing compound metabolites
- Sub-class
- Unspecified
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Tropane alkaloids
- Super-class
- Alkaloids and derivatives
- Sub-class
- Not Available
- Direct Parent Name
- Tropane alkaloids
- Alternative Parent Names
- ["1,2-diols", "Azacyclic compounds", "Cyclic alcohols and derivatives", "Dialkylamines", "Hemiaminals", "Hydrocarbon derivatives", "Organopnictogen compounds", "Piperidines", "Pyrrolidines", "Secondary alcohols"]
- External Descriptor Annotations
- ["Tropane alkaloids", "piperidines"]
- Substituent Names
- ["1,2-diol", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkanolamine", "Amine", "Azacycle", "Cyclic alcohol", "Hemiaminal", "Hydrocarbon derivative", "Organic nitrogen compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Piperidine", "Polyol", "Pyrrolidine", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Tropane alkaloid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.453636105);(28.03074982,1.369952704);(43.01783932,2.485174426);(44.02566392,0.8850033505);(70.02873712,1.907864236);(83.03656172,3.184387599);(84.04438632,8.077730908);(85.05221092,3.992750709);(86.02365122,1.365755459);(86.06003552,3.270031764);(96.04438632,1.089826511);(97.05221092,5.07379694);(98.06003552,14.38305142);(99.06786012,14.28525245);(100.0756847,1.421917937);(101.0835093,1.037364922);(112.0756847,1.361926782);(113.047125,1.023757783);(114.0549496,6.693472926);(115.0627742,1.721981069);(127.0627742,1.853217157);(128.0705988,2.421523193);(129.0420391,1.694096506);(129.0784234,2.544388634);(130.0498637,1.198502525);(130.086248,1.117942969);(131.0576883,2.666016594);(132.0655129,0.9854566163);(141.0784234,4.392760714);(142.086248,2.402586373);(144.0655129,2.638872722) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.0303224421);(43.01838972,0.007365504);(45.03403978,0.0085018174);(55.01838972,0.0076416649);(57.03403978,0.0052605775);(59.01330434,0.0036832055);(59.04968984,0.0102061861);(61.0289544,0.0056839852);(73.0289544,0.0116593028);(75.04460446,0.0133229081);(82.06567426,0.0061788966);(84.04493881,0.0708797158);(86.06058888,0.0336446299);(98.06058888,0.1884682989);(100.0762389,0.1764287536);(102.091889,0.0167824739);(110.0605889,0.0243031977);(112.0762389,0.1010227238);(114.0555035,0.0276592972);(116.0711536,0.0712788419);(118.0868036,0.0056450235);(124.0762389,1.060853364);(126.0555035,0.0137012442);(128.0711536,0.0951284019);(130.0504181,0.0196901973);(130.0868036,0.4599816941);(132.0660682,0.0130809087);(134.0817182,0.0115553538);(142.0868036,19.39661059);(144.0660682,0.0670935565);(160.0973683,78.03636524) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.1018886301);(55.01838972,0.5253961532);(57.03403978,0.3670225545);(59.01330434,0.0953125659);(59.04968984,0.2413634376);(61.0289544,0.11370211);(66.03437413,0.0954641705);(68.05002419,0.0798646913);(73.0289544,0.7299292275);(75.04460446,0.5080149265);(80.05002419,0.2976285722);(82.06567426,0.2234722028);(84.04493881,1.38533732);(86.06058888,0.7044300182);(96.04493881,0.2263381258);(98.06058888,3.36837214);(100.0762389,1.159251047);(102.091889,0.1382033999);(110.0605889,0.255562274);(112.0398534,0.0945633907);(112.0762389,0.610239578);(114.0555035,0.7463892078);(116.0711536,0.7360511189);(118.0868036,0.1035165374);(124.0762389,7.062644594);(126.0555035,0.2290113759);(128.0711536,0.6767134049);(130.0868036,1.800868077);(142.0868036,33.93195283);(144.0660682,0.2067658778);(160.0973683,43.18473045) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,2.261475591);(42.03437413,1.110671407);(44.01363868,0.7655444706);(51.0234751,0.663092881);(53.03912516,1.171314787);(55.01838972,2.285642309);(55.05477522,1.844883893);(57.03403978,1.297680686);(57.07042529,0.7922763941);(59.04968984,2.213823404);(66.03437413,2.153551473);(68.05002419,0.9897243072);(70.06567426,1.16179601);(72.04493881,1.334019742);(80.05002419,1.630745222);(82.02928875,1.585175296);(82.06567426,2.383206923);(84.04493881,16.08169609);(86.06058888,5.065272538);(88.07623894,1.881966044);(98.06058888,6.363882239);(100.0762389,2.680284593);(110.0605889,0.8768360507);(112.0762389,3.616012048);(114.0555035,0.8032471046);(116.0711536,1.152999697);(124.0762389,18.42332);(126.0555035,0.8274501265);(130.0868036,1.394928644);(142.0868036,13.56999315);(160.0973683,1.617486891) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0818357294);(29.00273965,0.0636583634);(43.01838972,0.0884176932);(44.01363868,0.0157896527);(45.03403978,0.0307726449);(55.01838972,0.1223954586);(55.05477522,0.0772075165);(59.01330434,0.360420138);(66.03437413,0.0414855281);(73.0289544,0.0475677335);(75.04460446,0.0236581772);(80.05002419,0.3834101457);(82.02928875,0.3169168996);(82.06567426,0.0312057588);(84.04493881,1.815715071);(86.06058888,0.2197972087);(96.04493881,1.34284138);(98.06058888,16.30405346);(100.0762389,1.147478975);(108.0449388,0.0138193281);(110.0605889,0.1654085382);(112.0398534,0.1168007959);(114.0555035,0.5846456522);(116.0711536,0.1191725477);(122.0605889,0.1031190085);(126.0555035,1.017659313);(128.0711536,4.590117068);(130.0504181,0.0236187688);(140.0711536,4.990623072);(142.0504181,0.2495894625);(158.0817182,65.51079891) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.2978613725);(17.00273965,0.2200308189);(29.00273965,0.2728119523);(41.00273965,0.1005718542);(43.01838972,0.8976458404);(45.03403978,0.2000192704);(59.01330434,0.3422805114);(66.03437413,0.1889068514);(73.0289544,0.1944620658);(75.04460446,0.0676166999);(80.05002419,0.0567607859);(82.02928875,1.249186447);(84.04493881,2.867917956);(86.06058888,0.8633645239);(96.04493881,0.5893026541);(98.06058888,1.85238105);(100.0762389,0.0880081578);(108.0449388,0.0538476818);(110.0605889,0.7654647873);(112.0398534,0.1400673615);(114.0555035,0.27248527);(116.0711536,0.0901989362);(122.0605889,0.3311327355);(126.0555035,0.7271908267);(128.0347681,0.1479924119);(128.0711536,6.488795499);(130.0504181,0.1908240303);(132.0660682,0.1389532023);(140.0711536,14.30599378);(142.0504181,2.080102879);(158.0817182,63.91782179) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,3.210277211);(43.01838972,2.630355041);(44.01363868,1.73799151);(56.01363868,2.937619485);(57.03403978,1.164168246);(59.01330434,1.530868457);(68.01363868,1.074548787);(70.02928875,3.427686996);(71.01330434,1.287554947);(73.0289544,1.50240216);(82.02928875,6.365645081);(84.04493881,11.71102595);(86.02420337,2.822882402);(86.06058888,2.203591202);(94.02928875,1.289260143);(96.04493881,5.876649191);(98.02420337,1.427531381);(98.06058888,6.043073312);(100.0398534,4.544678759);(108.0449388,1.740399319);(110.0242034,1.160820114);(110.0605889,2.267475217);(112.0398534,3.916492378);(114.0555035,4.095886683);(126.0555035,6.193859214);(128.0347681,1.303943147);(128.0711536,4.074701569);(130.0504181,3.10691907);(140.0711536,3.543495376);(142.0504181,1.852424849);(158.0817182,3.955772797) |
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