Medicagenic acid
precursor
Showing entry for Medicagenic acid
Identification
- PhytoHub ID
- PHUB000178
- Name
- Medicagenic acid
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 502.692
- Monoisotopic Mass
- 502.329439201
- Chemical Formula
- C30H46O6
- IUPAC Name
- (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid
- InChI Key
- IDGXIXSKISLYAC-WNTKNEGGSA-N
- InChI Identifier
InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
- SMILES
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(O)=O
- Structure
Structure for Medicagenic acid
Calculated Properties
- Solubility (ALOGPS)
- 6.10e-03 g/l
- LogS (ALOGPS)
- -4.92
- LogP (ALOGPS)
- 4.15
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 2
- Polar Surface Area
- 115.06
- Refractivity
- 136.7032
- Polarizability
- 56.62235763181093
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.1694008449601303
- pKa (strongest acidic)
- 4.282658569011439
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Triterpenoids
- Direct Parent Name
- Triterpenoids
- Alternative Parent Names
- ["1,2-diols", "12-alpha-hydroxysteroids", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Organic oxides", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1,2-diol", "12-alpha-hydroxysteroid", "12-hydroxysteroid", "15-hydroxysteroid", "Alcohol", "Aliphatic homopolycyclic compound", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Dicarboxylic acid or derivatives", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxysteroid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Steroid", "Triterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (437.3003,0.02102102);(439.3165,0.02602603);(483.3114,0.04404404);(501.3196,1.0);(502.3219,0.24924925);(503.3279,0.03803804) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | medium | View Spectrum | (501.3202,1.0);(502.3224,0.26926927);(503.3251,0.02702703) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (501.3199,1.0);(502.324,0.26126126);(503.3278,0.03203203) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (421.3097,0.05005005);(422.3162,0.04904905);(425.306,0.12912913);(426.3095,0.08308308);(437.3043,0.32932933);(438.3101,0.06706707);(439.3184,0.22522523);(440.3184,0.05305305);(455.3126,0.05705706);(483.3079,0.4984985);(484.3129,0.08708709);(501.32,1.0);(502.3245,0.30630631) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | high | View Spectrum | (409.2724,0.51051051);(421.3066,0.27927928);(425.3047,0.60760761);(426.3065,0.36136136);(437.3034,0.81181181);(438.3048,0.31231231);(439.319,0.80680681);(440.322,0.26826827);(455.3148,0.3023023);(483.3096,1.0);(484.3127,0.26626627);(501.3203,0.50550551) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (501.32,1.0);(502.322,0.269);(503.325,0.027) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | medium | View Spectrum | (437.3,0.021);(439.316,0.026);(483.311,0.044);(501.32,1.0);(502.322,0.249);(503.328,0.038) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (421.31,0.05);(422.316,0.049);(425.306,0.129);(426.31,0.083);(437.304,0.329);(438.31,0.067);(439.318,0.225);(440.318,0.053);(455.313,0.057);(483.308,0.498);(484.313,0.087);(501.32,1.0);(502.324,0.306) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | high | View Spectrum | (409.272,0.511);(421.307,0.279);(425.305,0.608);(426.306,0.361);(437.303,0.812);(438.305,0.312);(439.319,0.807);(440.322,0.268);(455.315,0.302);(483.31,1.0);(484.313,0.266);(501.32,0.506) | |
| LC-MS/MS | LC-ESI-UNKNOWN | Negative | low | View Spectrum | (501.32,1.0);(502.324,0.261);(503.328,0.032) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,0.4699050775);(169.1228548,0.5236372591);(187.097034,0.3834097366);(201.112684,0.5576715816);(215.1283341,0.3834097366);(221.1541549,0.4364358438);(235.169805,0.5576715816);(255.1596342,0.3834097366);(269.1752843,0.5576715816);(281.1752843,0.5376951219);(303.2324052,0.5576715816);(335.2222345,0.5576715816);(369.2793554,0.8157030572);(371.2950055,0.5509427632);(411.3263056,2.078314146);(437.3055702,0.4791149677);(439.3212202,3.609812325);(439.3212202,6.137933125);(441.3368703,1.715641816);(445.2590139,0.4317288445);(447.274664,0.9398101551);(455.3161349,0.6300206166);(455.3161349,0.8978721823);(457.3317849,11.30855888);(459.347435,1.934105253);(467.3161349,9.935045669);(467.3161349,0.5870316539);(475.3059641,0.3917418783);(485.3266995,23.82503699);(487.3059641,1.319668195);(503.3372642,26.50565706) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (57.07042529,0.8955217938);(73.0289544,0.7286635678);(83.08607535,1.227856672);(155.1072047,0.8939435931);(175.1486756,0.7218988256);(277.1439842,0.7991891556);(279.1596342,0.9054173995);(281.1752843,0.7878429265);(329.2116698,0.8020729827);(367.2637054,0.940449938);(409.3106556,1.334355176);(411.3263056,5.340397883);(413.3419557,1.178883742);(419.2433638,0.8939435931);(427.2484492,0.9694655706);(431.2433638,0.9184045669);(437.3055702,2.245707684);(439.3212202,6.830036258);(439.3212202,11.71275441);(441.3368703,5.989766806);(445.2590139,0.9077819496);(447.274664,1.791043588);(455.3161349,1.173890367);(455.3161349,0.7978742431);(457.3317849,11.31275792);(459.347435,2.405220828);(467.3161349,15.10083708);(467.3161349,0.9628930103);(485.3266995,13.01547258);(487.3059641,1.636787775);(503.3372642,4.778868103) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (57.07042529,1.938784936);(67.05477522,2.877566566);(69.07042529,2.123648407);(71.01330434,3.182972635);(73.0289544,2.516197657);(83.08607535,3.180563403);(123.1173755,2.319365852);(137.1330255,2.297251724);(167.0708192,1.860894487);(175.1486756,4.508487928);(195.1021193,1.949532297);(235.1334195,1.949532297);(281.1752843,1.867749397);(301.1803697,1.949532297);(311.2738761,2.971876273);(313.2167552,2.665178427);(325.2895262,3.209695251);(327.1960197,2.065312712);(329.2116698,4.201655708);(335.2374906,1.986090845);(353.2844408,1.856089999);(411.3263056,7.520157841);(427.2484492,4.182125252);(439.3212202,4.630013977);(439.3212202,10.21343979);(441.3368703,2.386003797);(447.274664,3.877569872);(467.3161349,3.042865485);(473.290314,2.011546694);(475.3059641,1.908449914);(487.3059641,6.749848279) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.234638021);(44.99765427,0.1985976399);(73.0289544,0.4318035204);(101.023869,0.2800152144);(383.2950055,0.171279173);(397.3106556,0.179109334);(399.2899201,0.3480767567);(409.3106556,0.7686089124);(411.3263056,1.820776314);(413.3419557,3.041509179);(425.3055702,0.2083893868);(427.2848347,0.5050690731);(427.3212202,0.7267232521);(429.3004848,0.3205971271);(437.3055702,0.231116239);(439.3212202,10.41267401);(441.3004848,0.5953439327);(441.3004848,0.3551193396);(441.3004848,0.1817753202);(443.3161349,0.3159666137);(445.2590139,0.2049506925);(453.3004848,0.2334515982);(455.3161349,0.8950058173);(457.2953994,0.1931434516);(457.3317849,26.37174377);(465.3004848,0.9411652159);(469.2953994,0.9763707036);(471.3110495,3.055459603);(483.3110495,5.954774698);(485.290314,0.6571583532);(501.3216142,39.18958774) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,0.528064359);(57.03403978,0.2883921427);(71.01330434,0.2909008208);(73.0289544,0.3243927537);(101.023869,1.015002071);(383.2950055,0.402330685);(397.3106556,0.2930302601);(399.2899201,0.3624767513);(409.3106556,2.623141732);(411.3263056,7.618757564);(413.3419557,12.10188116);(427.2848347,0.2594141166);(427.3212202,3.206947406);(437.3055702,0.5785244364);(437.3055702,0.4332641173);(439.2848347,0.2839325866);(439.3212202,14.59784931);(441.3004848,0.8707308709);(441.3004848,0.9920890845);(441.3004848,0.9091762133);(453.3004848,0.6725005717);(453.3004848,0.3461501716);(455.3161349,2.079330312);(457.2953994,0.3949227489);(457.3317849,26.84382381);(465.3004848,0.4665255495);(469.2953994,0.86025508);(471.3110495,2.948541814);(483.3110495,4.942826811);(485.290314,0.8271101401);(501.3216142,11.63771455) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,1.028706979);(44.99765427,2.524004797);(53.00273965,1.386018149);(55.01838972,1.871977272);(57.03403978,1.184560545);(68.99765427,1.871522989);(71.01330434,2.237326195);(73.0289544,1.480882784);(75.04460446,1.428149884);(355.2637054,2.554774832);(357.2793554,1.007271222);(369.2793554,1.263705709);(383.2950055,2.154914921);(397.3106556,0.790898996);(409.3106556,3.626469291);(411.3263056,9.737839877);(413.3419557,12.84776596);(425.2691847,1.100577234);(429.3004848,1.069315159);(437.3055702,0.8237796722);(439.2848347,1.662446657);(439.3212202,10.60048792);(441.3004848,10.26067192);(441.3004848,5.155526586);(445.2590139,0.7780534809);(453.3004848,3.010359802);(453.3004848,1.467341115);(455.3161349,1.919350511);(457.3317849,6.501932076);(483.3110495,2.324944037);(485.290314,4.32842343) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Alfalfa | Herbs and Spices | 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