Spinasaponin A
precursor
Showing entry for Spinasaponin A
Identification
- PhytoHub ID
- PHUB000188
- Name
- Spinasaponin A
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 794.976
- Monoisotopic Mass
- 794.445256805
- Chemical Formula
- C42H66O14
- IUPAC Name
- (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
- InChI Key
- BQPYEFAVIPEQIK-CGCSGISQSA-N
- InChI Identifier
InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1
- SMILES
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
- Structure
Structure for Spinasaponin A
Calculated Properties
- Solubility (ALOGPS)
- 5.82e-02 g/l
- LogS (ALOGPS)
- -4.14
- LogP (ALOGPS)
- 3.24
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 7
- Polar Surface Area
- 232.89999999999998
- Refractivity
- 198.31850000000006
- Polarizability
- 86.96650651274763
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.648377575284355
- pKa (strongest acidic)
- 3.4188561271238287
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 9228
- PubChem
- 441951
- Chemistry Dashboard
- DTXSID60331685
- MetaboLights
- MTBLC9228
- PeakForestCompound
- 000172
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
- Terpene glycosides
- Direct Parent Name
- Triterpene saponins
- Alternative Parent Names
- ["Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Disaccharides", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyrans", "Secondary alcohols", "Triterpenoids"]
- External Descriptor Annotations
- ["Oleananes", "triterpenoid saponin"]
- Substituent Names
- ["1-o-glucuronide", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Disaccharide", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glucuronic acid or derivatives", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxy acid", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Pyran", "Secondary alcohol", "Triterpene saponin", "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 | (103.0395191,0.7292075934);(163.0606485,1.861305731);(177.039913,0.7915181314);(279.0716071,0.6801906754);(339.0927364,0.9040171321);(393.3521264,1.779321261);(409.3470411,2.704036935);(411.3626911,1.496777827);(413.3783412,0.5365649144);(421.3470411,1.338536782);(425.3419557,0.5767143504);(427.3576057,0.7479823352);(437.3419557,1.222963555);(439.3576057,12.45759398);(441.3732558,0.9868212747);(457.3681704,15.46257091);(569.3842144,0.4975228493);(585.379129,1.914038935);(587.3947791,1.505338761);(597.379129,1.120410943);(613.3740437,0.7415335617);(615.3896937,10.86289369);(617.4053438,1.446879105);(633.4002584,8.54193669);(731.4370378,2.097966325);(747.4319525,0.6471961363);(749.4476025,2.101644346);(751.4632526,0.3850916782);(759.4319525,3.629554217);(777.4425171,13.25496009);(795.4530818,6.976909279) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.9525376581);(145.0500838,1.685963355);(163.0606485,2.229374424);(177.039913,2.350932064);(179.0555631,0.7489927461);(195.0504777,1.132748445);(339.0927364,0.5784352023);(355.2637054,0.8460990833);(357.2793554,0.6692015547);(383.2950055,1.033515862);(391.3364764,0.6569180014);(393.3521264,1.932887829);(409.3470411,4.986628575);(411.3626911,3.092286298);(413.3783412,1.61765301);(421.3470411,1.412542729);(437.3419557,1.341517294);(439.3576057,15.65387529);(441.3732558,0.6650938497);(455.3525204,0.6171971166);(457.3681704,24.8863742);(585.379129,2.917460309);(587.3947791,3.17369164);(589.4104292,1.115927432);(615.3896937,9.906787028);(617.4053438,1.598549893);(633.4002584,6.270445201);(731.4370378,0.7646478337);(749.4476025,0.5826062838);(759.4319525,1.581107481);(777.4425171,2.998002303) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.850145457);(83.08607535,1.926190644);(87.00821896,1.897414907);(89.02386902,1.164401244);(103.0395191,1.816877337);(145.0500838,1.692089569);(147.0657338,1.240612388);(163.0606485,1.789951251);(175.0242629,1.619137921);(177.039913,8.147639373);(353.2480553,1.421613001);(355.2637054,1.976176565);(369.2793554,1.63575611);(381.2793554,1.970372563);(381.3521264,4.915508009);(383.2950055,1.476366995);(385.3106556,1.480045109);(393.3521264,2.832830084);(409.3470411,7.719666175);(411.3626911,2.172100348);(425.3419557,2.145687359);(427.3576057,2.742549622);(439.3576057,6.082148033);(457.3681704,21.39251343);(585.379129,3.574453722);(587.3947791,1.973648916);(615.3896937,3.943809033);(633.4002584,1.37007605);(703.4057377,1.795813058);(737.3748315,1.185422458);(777.4425171,3.048983268) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (87.00821896,1.107273459);(89.02386902,2.029409998);(103.0395191,1.990362651);(115.0031336,1.018933461);(133.0500838,1.498879962);(161.0449984,1.708082734);(179.0555631,2.635441765);(233.0661278,1.595570596);(251.0766924,1.416626298);(261.0610424,1.320045907);(279.0716071,2.135920528);(309.0821717,1.315227764);(337.0770864,1.097230173);(409.3470411,1.389866542);(411.3626911,1.966329159);(437.3419557,6.721886174);(455.3525204,14.65131623);(525.3579997,1.716095799);(587.3947791,1.208886584);(613.3740437,2.471915944);(627.3896937,2.558914693);(631.3846083,7.421199879);(657.4002584,1.301037798);(705.4213878,0.9940180064);(731.4370378,1.953328336);(731.4370378,2.203837731);(747.4319525,1.799870759);(749.4476025,3.905112717);(749.4476025,4.511772864);(775.4268671,6.12161877);(793.4374318,16.23398672) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.595815138);(59.01330434,2.018453144);(73.0289544,1.392181906);(89.02386902,2.16988607);(147.0293483,1.632596133);(161.0449984,3.726463882);(179.0555631,6.18716037);(337.0770864,1.528988744);(393.3521264,2.056862597);(407.331391,1.243864524);(409.3470411,4.810862003);(411.3626911,7.235064838);(437.3419557,3.705213978);(455.3525204,23.00277354);(569.3842144,2.290651814);(585.379129,1.764661449);(585.379129,1.559581701);(587.3947791,2.158250877);(587.3947791,2.332065037);(613.3740437,3.171469311);(631.3846083,6.305969589);(645.4366439,1.592350643);(673.4315585,1.421287986);(703.4421232,1.14090998);(705.4577733,1.276553187);(731.4370378,1.907819101);(731.4370378,1.788449055);(749.4476025,1.441725717);(749.4476025,1.37206339);(775.4268671,3.894171068);(793.4374318,1.275833226) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.557124379);(43.01838972,6.3864878);(45.03403978,0.9337740074);(56.99765427,0.7384310948);(59.01330434,2.76686487);(61.0289544,2.46728589);(73.0289544,1.742222984);(89.02386902,1.342294934);(91.03951908,1.038998505);(103.0395191,1.015362654);(131.0344337,0.7293401082);(147.0293483,1.883293615);(159.0293483,1.030914191);(161.0449984,3.455125499);(175.0242629,1.764153522);(177.039913,0.7414941528);(179.0555631,6.699589432);(235.0817778,0.8553936762);(293.0872571,0.7467685914);(407.331391,0.9170586951);(409.3470411,5.344043);(411.3626911,8.083197615);(437.3419557,1.239654708);(439.3212202,6.685194754);(453.3368703,0.8649423165);(455.3525204,25.34075248);(495.347435,0.9327069576);(497.363085,0.8896156035);(585.379129,6.348434276);(587.3947791,3.097655935);(631.3846083,2.361823757) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Spinach | Vegetables, Leaf 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