Officinalisnin I
precursor
Showing entry for Officinalisnin I
Identification
- PhytoHub ID
- PHUB000016
- Name
- Officinalisnin I
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 921.084
- Monoisotopic Mass
- 920.498080227
- Chemical Formula
- C45H76O19
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- SORUXVRKWOHYEO-YGNOLRTQSA-N
- InChI Identifier
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1
- SMILES
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Officinalisnin I
Calculated Properties
- Solubility (ALOGPS)
- 7.46e-01 g/l
- LogS (ALOGPS)
- -3.09
- LogP (ALOGPS)
- -0.49
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 13
- Polar Surface Area
- 307.37
- Refractivity
- 220.16590000000005
- Polarizability
- 99.43343302549546
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.648377595753652
- pKa (strongest acidic)
- 11.557459716650856
- Number of Rings
- 8
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
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
- ["Acetals", "Alkyl glycosides", "Disaccharides", "Diterpene glycosides", "Diterpenoids", "Fatty acyl glycosides of mono- and disaccharides", "Furostanes and derivatives", "Hemiacetals", "Hydrocarbon derivatives", "Hydroxysteroids", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["furostan", "steroid saponin"]
- Substituent Names
- ["22-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkyl glycoside", "Disaccharide", "Diterpene glycoside", "Diterpenoid", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Furostane-skeleton", "Glycosyl compound", "Hemiacetal", "Hydrocarbon derivative", "Hydroxysteroid", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Steroidal saponin", "Terpene glycoside", "Tetrahydrofuran"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (103.0395191,0.7073051735);(163.0606485,2.723423605);(235.1181633,2.652783166);(249.1338134,0.5201957813);(303.2687907,0.7731698412);(325.1134719,0.8519122116);(399.3263056,1.875177276);(403.3576057,0.6714613272);(417.3368703,0.5256318043);(417.3368703,2.060160277);(419.3525204,1.151735437);(433.3317849,1.260988487);(465.3216142,0.7544606179);(561.379129,1.994406995);(563.3947791,0.8634944245);(565.3740437,0.5489095185);(567.3896937,0.6293448846);(577.3740437,0.7010877018);(579.3896937,10.99877287);(579.3896937,3.828198227);(581.4053438,1.70094162);(595.3846083,1.324746892);(597.3274874,1.035509768);(597.4002584,11.27469594);(625.3587875,0.8007536128);(723.4319525,2.63834596);(741.4425171,15.79387111);(743.4581672,1.468027091);(759.4530818,8.18492461);(903.4953406,13.84577402);(921.5059052,5.839789761) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.7393211316);(57.07042529,0.821185086);(73.06533991,1.003543498);(145.0500838,1.467502118);(163.0606485,5.308211223);(235.1181633,3.307304028);(249.1338134,0.9144205706);(255.2112759,1.57540304);(275.2374906,3.068187851);(303.2687907,0.7321766814);(325.1134719,0.7310076874);(401.3419557,0.8944242197);(417.2640993,0.954564215);(417.3368703,0.9812454787);(417.3368703,4.742224412);(419.3525204,1.670740974);(433.3317849,5.076010101);(435.347435,2.812867318);(437.290314,2.473706085);(579.3169227,1.649056849);(579.3896937,7.249609862);(579.3896937,7.91634109);(581.4053438,1.998601796);(595.3846083,4.357458098);(597.3274874,0.8701616137);(597.4002584,14.07783192);(723.4319525,1.284429796);(741.4425171,11.99954164);(743.4581672,0.7079793004);(759.4530818,4.431715166);(903.4953406,4.183227155) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.684980995);(73.06533991,2.497356454);(147.0657338,1.339473574);(163.0606485,8.555390023);(165.0762985,1.484708067);(235.1181633,4.808862085);(237.1338134,1.36366976);(303.2687907,1.339852408);(347.25862,1.793740921);(387.3263056,4.990165332);(415.3212202,1.972654051);(417.3368703,3.654095023);(419.3525204,1.720263887);(433.3317849,3.76949092);(509.3114434,1.604505795);(523.3270935,1.480085939);(537.3427435,1.523120265);(565.3740437,1.601434939);(567.3896937,1.941664053);(579.3896937,6.079027767);(579.3896937,5.538856944);(581.4053438,1.752493987);(595.3846083,3.482381806);(597.4002584,12.5683051);(741.4425171,6.555197055);(743.4581672,1.806435844);(759.4530818,1.209533801);(829.4585611,1.707083088);(831.4742112,1.330270432);(845.4534757,2.425357412);(903.4953406,5.419542278) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (89.02386902,1.53604364);(103.0395191,1.697100995);(133.0500838,1.460317079);(161.0449984,3.302355218);(179.0555631,4.445358356);(295.1029072,1.499644493);(301.2531407,1.162713079);(311.0978218,0.9899541851);(445.2953994,1.344077968);(457.3317849,0.8636183803);(463.3059641,1.01565793);(473.3266995,1.592495902);(503.3372642,1.392909834);(577.3740437,4.085412353);(577.3740437,1.030261876);(579.3896937,0.8217822835);(595.3846083,7.382081944);(619.3846083,2.54626511);(625.3587875,4.51104715);(635.379523,2.74908698);(649.395173,2.360455265);(665.3900876,2.969480864);(739.4268671,8.712718345);(757.4374318,7.633909806);(799.4479964,1.561705678);(815.4429111,2.771682974);(817.4585611,1.361608407);(829.4585611,1.404628105);(889.4796905,1.843357518);(901.4796905,11.14591463);(919.4902552,12.80635366) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.265404802);(59.01330434,1.390402291);(73.0289544,2.911737714);(133.0500838,1.448627227);(161.0449984,8.514328395);(177.039913,1.270560382);(179.0555631,14.13623552);(235.1181633,1.161877873);(301.2531407,1.811183986);(341.1083865,1.149552249);(415.3212202,1.912062638);(463.3059641,1.533759232);(561.379129,1.122177898);(577.3740437,4.782126434);(577.3740437,2.764174284);(579.3896937,2.167624678);(595.3846083,11.22025253);(625.3587875,1.317697878);(637.395173,1.576999689);(667.4057377,1.04829097);(739.4268671,6.832121882);(741.4425171,2.72723898);(757.4374318,5.341698439);(769.4374318,1.291267534);(815.4429111,2.360552308);(829.4585611,2.2023086);(845.4534757,1.242313559);(887.4640404,1.750904494);(889.4796905,2.217544414);(901.4796905,7.488363595);(919.4902552,1.040609523) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.59198662);(43.01838972,6.494205009);(45.03403978,1.321728223);(59.01330434,2.559380157);(73.0289544,2.701419204);(89.02386902,2.013138651);(101.023869,1.323906578);(103.0395191,2.215872638);(133.0500838,1.238966352);(161.0449984,4.186016991);(179.0555631,16.86787323);(301.2531407,1.805893736);(463.3059641,1.155512322);(473.3266995,3.295334222);(475.3423496,3.335356352);(563.3583936,1.664737867);(565.3740437,1.252083894);(577.3740437,2.223293885);(593.3689583,1.332367768);(595.3846083,20.97944244);(635.379523,2.122178274);(637.395173,3.243146843);(725.411217,1.839315985);(727.4268671,1.719361874);(739.4268671,1.568519286);(757.4374318,1.141545088);(797.4323464,1.559047625);(801.4636465,1.203308913);(827.4429111,1.532748497);(829.4585611,2.520150398);(887.4640404,1.992161076) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(579.38915,6.28);(597.32694,5.99);(723.4314,20.65);(723.4314,20.65);(723.4314,20.65);(723.4314,20.65);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(741.44197,36.77);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(759.45253,8.82);(885.48423,48.01);(885.48423,48.01);(885.48423,48.01);(885.48423,48.01);(885.48423,48.01);(885.48423,48.01);(885.48423,48.01);(885.48423,48.01);(885.48423,48.01);(885.48423,48.01);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(903.49479,52.81);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (57.03349,11.19);(73.02841,26.64);(73.02841,26.64);(85.02841,17.99);(85.02841,17.99);(87.04406,12.87);(87.04406,12.87);(87.04406,12.87);(121.04954,12.16);(143.10666,14.19);(145.04954,33.33);(145.04954,33.33);(145.04954,33.33);(163.0601,19.77);(163.0601,19.77);(163.0601,19.77);(163.0601,19.77);(163.0601,19.77);(163.0601,19.77);(163.0601,19.77);(303.14383,39.48);(303.14383,39.48);(321.15439,40.7);(321.15439,40.7);(321.15439,40.7);(321.15439,40.7);(321.15439,40.7);(321.15439,40.7);(323.17004,21.59);(347.17004,15.86);(385.31011,23.0);(399.32576,85.7);(455.26394,14.04);(455.26394,14.04);(455.26394,14.04);(561.37858,22.23);(561.37858,22.23);(561.37858,22.23);(561.37858,22.23);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(579.38915,51.73);(581.4048,15.44);(581.4048,15.44);(581.4048,15.44);(597.32694,92.53);(599.34259,35.66);(625.35824,17.0);(737.41067,11.51);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(741.44197,69.46);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(759.45253,31.85);(799.44745,17.73);(799.44745,17.73);(799.44745,17.73);(799.44745,17.73);(801.4631,21.2);(801.4631,21.2);(801.4631,21.2);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(829.45801,25.25);(877.47914,22.07);(877.47914,22.07);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(903.49479,53.55);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0);(921.50536,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784,46.67);(45.03349,33.25);(57.03349,89.26);(59.04914,70.47);(73.02841,93.22);(73.02841,93.22);(85.02841,25.29);(85.02841,25.29);(87.04406,45.81);(87.04406,45.81);(87.04406,45.81);(121.04954,20.86);(123.11683,30.44);(147.06519,45.86);(147.06519,45.86);(147.06519,45.86);(417.24829,19.07);(417.24829,19.07);(417.24829,19.07);(417.24829,19.07);(465.23304,40.79);(465.23304,40.79);(465.23304,40.79);(465.23304,40.79);(465.23304,40.79);(505.26434,34.54);(505.26434,34.54);(505.26434,34.54);(505.26434,34.54);(505.26434,34.54);(505.26434,34.54);(525.34219,23.45);(559.31129,30.65);(559.31129,30.65);(559.31129,30.65);(559.31129,30.65);(597.32694,67.94);(599.34259,73.97);(737.41067,40.51);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(741.44197,34.76);(769.43688,64.12);(769.43688,64.12);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(771.45253,72.62);(799.44745,34.42);(799.44745,34.42);(799.44745,34.42);(799.44745,34.42);(801.4631,46.42);(801.4631,46.42);(801.4631,46.42);(803.47875,27.62);(803.47875,27.62);(803.47875,27.62);(803.47875,27.62);(803.47875,27.62);(803.47875,27.62);(803.47875,27.62);(817.45801,23.42);(817.45801,23.42);(817.45801,23.42);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(829.45801,22.35);(831.47366,27.67);(831.47366,27.67);(831.47366,27.67);(831.47366,27.67);(831.47366,27.67);(833.48931,38.01);(833.48931,38.01);(833.48931,38.01);(833.48931,38.01);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(847.46858,100.0);(849.48423,22.08);(849.48423,22.08);(849.48423,22.08);(849.48423,22.08);(849.48423,22.08);(849.48423,22.08);(849.48423,22.08);(849.48423,22.08);(849.48423,22.08);(849.48423,22.08);(849.48423,22.08);(849.48423,22.08) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (59.01385,3.44);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(757.43798,11.07);(799.44855,3.75);(799.44855,3.75);(799.44855,3.75);(799.44855,3.75);(799.44855,3.75);(799.44855,3.75);(799.44855,3.75);(799.44855,3.75);(799.44855,3.75);(799.44855,3.75);(813.42781,3.58);(813.42781,3.58);(813.42781,3.58);(815.44346,5.8);(815.44346,5.8);(815.44346,5.8);(815.44346,5.8);(815.44346,5.8);(817.45911,5.18);(817.45911,5.18);(817.45911,5.18);(817.45911,5.18);(845.45402,3.96);(845.45402,3.96);(845.45402,3.96);(861.48532,2.97);(861.48532,2.97);(861.48532,2.97);(861.48532,2.97);(861.48532,2.97);(861.48532,2.97);(861.48532,2.97);(861.48532,2.97);(901.48024,3.92);(901.48024,3.92);(901.48024,3.92);(901.48024,3.92);(901.48024,3.92);(901.48024,3.92);(901.48024,3.92);(901.48024,3.92);(901.48024,3.92);(917.47515,5.02);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0);(919.4908,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (43.01894,33.04);(55.01894,8.02);(59.01385,100.0);(71.01385,7.67);(71.01385,7.67);(73.0295,14.69);(73.0295,14.69);(75.00877,27.28);(103.04007,6.65);(105.01933,8.81);(161.04555,16.52);(161.04555,16.52);(161.04555,16.52);(161.04555,16.52);(161.04555,16.52);(161.04555,16.52);(161.04555,16.52);(163.0612,5.73);(163.0612,5.73);(179.05611,7.44);(179.05611,7.44);(179.05611,7.44);(179.05611,7.44);(179.05611,7.44);(323.09837,8.17);(595.38516,21.54);(595.38516,21.54);(595.38516,21.54);(595.38516,21.54);(595.38516,21.54);(595.38516,21.54);(669.34917,13.03);(725.41177,7.33);(725.41177,7.33);(727.42742,23.13);(727.42742,23.13);(727.42742,23.13);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(757.43798,31.16);(785.43289,21.0);(785.43289,21.0);(799.44855,11.74);(799.44855,11.74);(799.44855,11.74);(799.44855,11.74);(799.44855,11.74);(799.44855,11.74);(799.44855,11.74);(799.44855,11.74);(799.44855,11.74);(799.44855,11.74);(815.44346,30.95);(815.44346,30.95);(815.44346,30.95);(815.44346,30.95);(815.44346,30.95);(817.45911,12.45);(817.45911,12.45);(817.45911,12.45);(817.45911,12.45);(829.45911,25.16);(829.45911,25.16);(829.45911,25.16);(829.45911,25.16);(829.45911,25.16);(845.45402,33.39);(845.45402,33.39);(845.45402,33.39);(847.46967,20.25);(847.46967,20.25);(847.46967,20.25);(859.46967,6.72);(859.46967,6.72);(859.46967,6.72);(859.46967,6.72);(859.46967,6.72);(859.46967,6.72);(859.46967,6.72);(861.48532,9.68);(861.48532,9.68);(861.48532,9.68);(861.48532,9.68);(861.48532,9.68);(861.48532,9.68);(861.48532,9.68);(861.48532,9.68);(877.48024,7.95);(877.48024,7.95);(877.48024,7.95);(889.48024,11.42);(889.48024,11.42);(889.48024,11.42);(889.48024,11.42);(901.48024,13.33);(901.48024,13.33);(901.48024,13.33);(901.48024,13.33);(901.48024,13.33);(901.48024,13.33);(901.48024,13.33);(901.48024,13.33);(901.48024,13.33);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83);(919.4908,63.83) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,20.85);(43.01894,31.75);(53.00329,5.59);(55.01894,58.48);(57.03459,9.87);(59.01385,100.0);(73.0295,17.61);(73.0295,17.61);(75.00877,10.09);(103.04007,5.29);(121.05063,10.08);(151.0612,4.82);(177.04046,6.67);(191.05611,5.14);(191.05611,5.14);(237.06159,24.17);(521.31199,4.99);(563.35894,10.84);(595.38516,6.79);(595.38516,6.79);(595.38516,6.79);(595.38516,6.79);(595.38516,6.79);(595.38516,6.79);(697.41685,6.61);(697.41685,6.61);(713.41177,15.44);(739.42742,4.96);(739.42742,4.96);(739.42742,4.96);(739.42742,4.96);(739.42742,4.96);(739.42742,4.96);(739.42742,4.96);(755.42233,9.45);(755.42233,9.45);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(757.43798,25.12);(785.43289,8.25);(785.43289,8.25);(799.44855,32.64);(799.44855,32.64);(799.44855,32.64);(799.44855,32.64);(799.44855,32.64);(799.44855,32.64);(799.44855,32.64);(799.44855,32.64);(799.44855,32.64);(799.44855,32.64);(801.4642,8.56);(801.4642,8.56);(801.4642,8.56);(829.45911,4.77);(829.45911,4.77);(829.45911,4.77);(829.45911,4.77);(829.45911,4.77);(831.47476,8.71);(831.47476,8.71);(831.47476,8.71);(831.47476,8.71);(845.45402,4.89);(845.45402,4.89);(845.45402,4.89);(859.46967,6.48);(859.46967,6.48);(859.46967,6.48);(859.46967,6.48);(859.46967,6.48);(859.46967,6.48);(859.46967,6.48);(861.48532,5.72);(861.48532,5.72);(861.48532,5.72);(861.48532,5.72);(861.48532,5.72);(861.48532,5.72);(861.48532,5.72);(861.48532,5.72) |
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