Asparagoside A
precursor
Showing entry for Asparagoside A
Identification
- PhytoHub ID
- PHUB000011
- Name
- Asparagoside A
- Systematic Name
- Not Available
- Synonyms
- (3beta,5beta,25S)-Spirostan-3-yl beta-D-glucopyranoside
- Sarsasaponin monoglucoside
- CAS Number
- Not Available
- Average Mass
- 578.787
- Monoisotopic Mass
- 578.381868699
- Chemical Formula
- C33H54O8
- IUPAC Name
- (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxane-3,4,5-triol
- InChI Key
- ZNEIIZNXGCIAAL-TXUJEBAWSA-N
- InChI Identifier
InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1
- SMILES
[H]OC[C@@]1([H])O[C@@]([H])(O[C@@]2([H])CC[C@@]3(C)[C@]([H])(CC[C@@]4([H])[C@]5([H])C[C@]6([H])O[C@]7(CC[C@]([H])(C)CO7)[C@@]([H])(C)[C@]6([H])[C@@]5(C)CC[C@]34[H])C2)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
- Structure
Structure for Asparagoside A
Calculated Properties
- Solubility (ALOGPS)
- 5.50e-03 g/l
- LogS (ALOGPS)
- -5.02
- LogP (ALOGPS)
- 2.79
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 117.84000000000002
- Refractivity
- 151.8292
- Polarizability
- 66.4168728133998
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981083541525649
- pKa (strongest acidic)
- 12.210576079649135
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 15579
- ChEBI
- 80909
- PubChem
- 440454
- Chemistry Dashboard
- DTXSID70331494
- MetaboLights
- MTBLC15579
- PeakForestCompound
- 000006
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Steroidal glycosides
- Direct Parent Name
- Steroidal saponins
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Ketals", "Monosaccharides", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Spirostanes and derivatives", "Tetrahydrofurans", "Triterpenoids"]
- External Descriptor Annotations
- ["Spirostanols and derivatives", "monosaccharide derivative", "spirostan", "sterol 3-beta-D-glucoside"]
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Glycosyl compound", "Hydrocarbon derivative", "Ketal", "Monosaccharide", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Spirostane skeleton", "Steroidal saponin", "Tetrahydrofuran", "Triterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,1.596889379);(59.08607535,1.124749348);(69.07042529,6.606192543);(71.04968984,1.391021319);(71.08607535,4.1218371);(73.06533991,1.722863566);(73.10172542,1.025911272);(103.0395191,0.7336392402);(163.0606485,2.525978219);(275.2374906,1.035003961);(283.242576,0.7620332353);(285.2582261,0.8743426298);(301.2531407,1.008036837);(303.2687907,1.920584747);(385.3106556,0.9928544456);(387.3263056,1.063455049);(399.3263056,13.86035848);(401.3419557,0.9779474012);(417.3368703,20.24237378);(435.274664,1.902396151);(439.3059641,0.8794015518);(453.2852287,0.904824635);(463.3059641,2.76888786);(465.3216142,1.394636972);(467.3372642,1.409985784);(481.3165288,1.419071884);(535.3270935,0.8085637509);(537.3427435,1.02713718);(561.379129,6.854483385);(561.379129,3.204196891);(579.3896937,13.8403414) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (41.03912516,1.797090544);(43.01838972,1.072560879);(57.07042529,3.272877142);(69.07042529,4.486561583);(71.04968984,1.940846091);(71.08607535,2.531850164);(73.06533991,1.066989688);(145.0500838,3.019284189);(163.0606485,4.189488439);(235.2061905,1.209986322);(249.2218405,1.696906952);(255.2112759,5.028576839);(259.242576,1.26507748);(273.2218405,1.593398278);(275.2374906,12.65118545);(287.2738761,1.100686791);(291.2324052,2.126028136);(301.2531407,1.064518971);(303.2687907,9.3904203);(305.2844408,0.9933244495);(343.2637054,1.140231494);(345.2793554,1.377348754);(359.2950055,1.179663147);(371.2950055,1.068951772);(399.3263056,8.712671012);(417.2640993,2.308562234);(417.2640993,1.898873466);(417.3368703,16.81895477);(435.274664,1.523491585);(561.379129,1.209048012);(579.3896937,1.264545067) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,3.190170534);(43.01838972,2.610412677);(53.03912516,1.612133592);(55.05477522,3.090389571);(57.07042529,3.266876008);(67.05477522,7.621666924);(69.07042529,6.792312295);(71.04968984,2.561052577);(71.08607535,9.409545543);(73.06533991,1.867476894);(113.09664,1.689955024);(141.1279402,1.689955024);(145.0500838,2.158292332);(147.0657338,1.725362835);(167.1435902,1.689955024);(181.1592403,1.45144701);(195.1748904,1.689955024);(235.2061905,3.895242065);(249.2218405,2.895928666);(275.2374906,2.292646704);(301.2531407,2.027145257);(303.2687907,7.041830762);(319.2637054,4.420903847);(343.2637054,2.263747477);(357.2793554,1.873789434);(359.2950055,2.1397349);(371.2950055,1.97559792);(373.3106556,1.605424167);(375.2899201,3.95776082);(399.3263056,3.737618962);(417.3368703,5.755670132) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.03912516,0.8977760192);(43.01838972,0.6305895373);(55.05477522,1.658331052);(59.01330434,0.9210624188);(69.07042529,16.89128524);(71.08607535,0.7389652);(73.0289544,1.08303388);(89.02386902,1.96645386);(103.0395191,2.300535761);(133.0500838,1.764546122);(149.0449984,0.9290426256);(161.0449984,1.587057993);(179.0555631,1.316360148);(255.2112759,0.6673201859);(271.2061905,1.272298677);(283.242576,0.6546462513);(299.2374906,0.8805902887);(301.2531407,1.332817256);(397.3106556,6.547436558);(397.3106556,0.9322278011);(399.3263056,0.7282046412);(415.3212202,14.94617354);(435.274664,0.8484349807);(457.3317849,1.199710693);(463.3059641,3.983955108);(473.3266995,0.8434424145);(507.2957933,0.6862025201);(547.363479,1.232343137);(559.363479,2.782251341);(559.363479,2.808799774);(577.3740437,24.96810498) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.952249915);(55.05477522,1.310348472);(57.07042529,1.099676901);(59.01330434,1.553485029);(69.07042529,4.981105734);(73.0289544,2.585856012);(103.0395191,1.174936119);(131.0344337,0.9952766763);(133.0500838,1.398000392);(161.0449984,4.339283911);(179.0555631,3.541356548);(285.2582261,1.267685669);(301.2531407,8.105804594);(303.2687907,1.447861071);(329.2480553,3.730475413);(343.2637054,3.26785608);(373.27427,3.292994139);(397.3106556,4.872268989);(397.3106556,0.9908999316);(399.2899201,1.752783023);(399.3263056,1.65650214);(415.3212202,26.45274);(427.3212202,1.3609168);(463.3059641,2.021231013);(473.3266995,1.157361445);(505.3165288,1.6147293);(535.3270935,1.731230059);(547.363479,1.518791939);(559.363479,2.916488645);(559.363479,2.084997839);(577.3740437,3.824806197) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.244548515);(43.01838972,5.702404685);(45.03403978,1.627386268);(53.03912516,1.70802813);(55.05477522,1.713694192);(59.01330434,2.606165927);(67.05477522,3.610460897);(69.03403978,1.111273248);(69.07042529,12.50862899);(71.01330434,1.23763229);(71.08607535,1.032573245);(73.0289544,1.647067442);(83.04968984,1.405273664);(85.06533991,3.449278616);(125.09664,5.782083592);(127.1122901,1.209602873);(301.2531407,5.273535053);(341.2480553,2.601381801);(343.2273199,1.326927968);(343.2637054,6.153350852);(345.2429699,4.192675809);(357.2429699,0.9987345836);(359.25862,3.25368876);(373.27427,1.006783101);(385.27427,1.491999483);(385.3106556,2.676560708);(397.3106556,9.163512173);(399.2899201,1.073051594);(399.2899201,1.034725864);(399.3263056,1.397238785);(415.3212202,9.759730896) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Asparagus | Vegetables, Other vegetables | 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