Ginsenoside Rg1
Showing entry for Ginsenoside Rg1
Identification
- PhytoHub ID
- PHUB000169
- Name
- Ginsenoside Rg1
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 801.024
- Monoisotopic Mass
- 800.492206998
- Chemical Formula
- C42H72O14
- IUPAC Name
- (2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- YURJSTAIMNSZAE-HHNZYBFYSA-N
- InChI Identifier
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
- SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Ginsenoside Rg1
Calculated Properties
- Solubility (ALOGPS)
- 3.04e-01 g/l
- LogS (ALOGPS)
- -3.42
- LogP (ALOGPS)
- 1.00
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 10
- Polar Surface Area
- 239.21999999999997
- Refractivity
- 203.65499999999994
- Polarizability
- 87.89778575232715
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810835428030016
- pKa (strongest acidic)
- 11.909332023511933
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 67987
- PubChem
- 441923
- MetaboLights
- MTBLC67987
- PeakForestCompound
- 000156
Taxonomy as Metabolite
- Family
- Terpenoid metabolites
- Class
- Triterpenoid metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Ginsenoside Re | Terpenoids | Triterpenoids | Saponins | Show Food Phytochemical |
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
- ["12-hydroxysteroids", "14-alpha-methylsteroids", "3-beta-hydroxysteroids", "Acetals", "Alkyl glycosides", "Cyclic alcohols and derivatives", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Monosaccharides", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Triterpenoids"]
- External Descriptor Annotations
- ["12beta-hydroxy steroid", "Dammarenes", "beta-D-glucoside", "ginsenoside", "tetracyclic triterpenoid"]
- Substituent Names
- ["12-hydroxysteroid", "14-alpha-methylsteroid", "3-beta-hydroxysteroid", "3-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkyl glycoside", "Cyclic alcohol", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxysteroid", "Monosaccharide", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Steroid", "Triterpene saponin", "Triterpenoid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-ITTOF | negative | Not Available | View Spectrum | (389.2553,0.94666);(391.2865,17.540004);(392.2756,5.678347);(393.2849,0.715757);(457.3697,1.025634);(475.3817,43.514225);(475.7589,1.356943);(476.0105,0.680674);(476.367,24.180131);(477.3742,5.770679);(478.3825,0.797226);(553.348,0.715757);(579.8804,0.456669);(619.4079,1.25918);(620.4128,0.871943);(637.4264,32.426013);(638.4215,22.188167);(638.8586,0.596562);(639.4417,7.388765);(640.4383,1.811704);(799.4902,100.0);(799.7348,1.662417);(799.9794,2.174867);(800.4959,67.778761);(800.9854,1.458523);(801.475,20.857499);(802.4819,4.372047);(864.4774,0.494248) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (69.07042529,1.041009772);(103.0395191,0.6622541108);(163.0606485,1.825496377);(441.3732558,0.9187349574);(457.3681704,0.5435308613);(459.3838205,1.39850339);(459.3838205,1.394816412);(461.3994706,0.4377467048);(461.3994706,0.4328416489);(475.3787351,4.351161533);(477.3943852,0.5870805465);(511.3270935,0.4134567481);(597.4002584,1.076877773);(603.4260792,7.6213312);(605.4417293,0.6835273614);(607.4573794,0.4546731941);(607.4573794,0.4546731941);(609.4366439,0.4670510945);(619.4209938,2.33798983);(621.4366439,27.29952213);(623.452294,1.754346183);(639.4472086,11.43515755);(757.4374318,0.7446316623);(759.4530818,0.6827976048);(765.4789026,6.246129249);(765.4789026,2.719124497);(769.4738173,0.4889781981);(783.4894673,0.6359283457);(783.4894673,14.7770573);(783.4894673,0.8560793338);(801.500032,5.257491239) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.7676906052);(69.07042529,2.297311667);(145.0500838,1.476741784);(163.0606485,3.74996691);(225.185455,0.5854347948);(349.27427,0.5589261313);(441.3732558,0.4387204188);(443.3889059,0.6349759099);(459.3838205,3.247791168);(459.3838205,3.23626739);(461.3994706,1.143669679);(461.3994706,1.142144104);(475.3787351,15.18164213);(477.3943852,7.388099599);(511.3270935,0.5140445394);(583.3846083,0.8138185729);(597.4002584,0.6755628951);(603.4260792,3.173820213);(605.4417293,0.5864001655);(619.4209938,0.8024302425);(621.4366439,31.9813139);(623.452294,3.116537324);(639.4472086,8.234557027);(679.4421232,0.4549918379);(717.4061316,0.5696742011);(731.4217817,0.4448153359);(761.4687319,0.4403626185);(765.4789026,1.441348524);(765.4789026,1.394437119);(783.4894673,3.095504854);(801.500032,0.4109983437) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.577965546);(53.03912516,1.560734997);(69.07042529,3.059151014);(87.00821896,1.081007383);(103.0395191,1.237579134);(139.1122901,0.9755745606);(141.1279402,1.587111233);(145.0500838,1.261868033);(147.0657338,1.111015914);(161.0449984,1.129305417);(163.0606485,4.073385903);(225.185455,2.29060688);(447.3838205,6.626087948);(457.3681704,1.063957761);(459.3838205,2.638384451);(459.3838205,2.639643729);(475.3787351,27.38670242);(477.3943852,4.411677058);(583.3846083,1.661296864);(609.4366439,1.336460769);(609.4366439,1.016195138);(619.4209938,1.670380329);(621.4366439,16.1087195);(623.452294,1.188330633);(639.4472086,1.782634578);(667.4421232,1.139689839);(725.4476025,1.704733989);(739.4632526,1.22932948);(769.4738173,1.227800608);(783.4894673,1.291334687);(783.4894673,1.931334207) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (73.0289544,0.7912893298);(89.02386902,1.684520049);(103.0395191,2.104661181);(133.0500838,1.534840348);(149.0449984,0.9239419483);(161.0449984,1.417064066);(179.0555631,1.15180206);(499.3787351,1.730137616);(511.3270935,0.7274375168);(515.3736497,2.573515533);(529.3892998,1.513301037);(545.3842144,2.250979165);(601.4104292,0.92514845);(601.4104292,0.92514845);(603.4260792,1.829169017);(619.4209938,19.08354349);(623.452294,0.8953269072);(637.4315585,13.99277509);(661.4315585,3.044528304);(661.4315585,0.9308820299);(679.4421232,1.924769931);(691.4421232,2.662960332);(691.4421232,0.8142154291);(695.4370378,1.193826442);(709.4526879,0.8217392739);(751.4632526,0.7791751081);(769.4738173,1.413074046);(769.4738173,1.151174253);(781.4738173,10.00602995);(781.4738173,1.407097289);(799.484382,17.79592636) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.449010197);(59.01330434,0.9871266286);(73.0289544,1.9114499);(103.0395191,1.111166755);(133.0500838,1.335102909);(161.0449984,3.353194294);(179.0555631,3.246765743);(441.3732558,1.535787799);(457.3681704,3.497943678);(457.3681704,3.522990253);(459.3838205,1.652150827);(459.3838205,1.663918602);(473.363085,1.722859968);(475.3787351,1.535719482);(487.3787351,1.634205945);(517.3892998,1.189358934);(533.3842144,1.694775068);(547.3998645,2.178631855);(603.4260792,6.292961098);(605.4417293,1.053686386);(607.4209938,1.47993906);(619.4209938,1.405379007);(619.4209938,24.05197731);(621.4366439,2.24163196);(637.4315585,16.27426511);(725.4476025,1.065573726);(751.4632526,1.529142723);(769.4738173,0.9406145581);(781.4738173,1.09203462);(781.4738173,5.528963517);(799.484382,1.821672086) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,1.905307161);(43.01838972,5.702169253);(45.03403978,1.628180591);(59.01330434,1.986289495);(71.01330434,0.9260517446);(73.0289544,2.642036493);(89.02386902,1.670369526);(101.023869,1.166306224);(103.0395191,2.21703783);(105.0551691,0.8360183976);(119.0344337,0.8077520743);(131.0344337,0.8225065214);(133.0500838,1.145713473);(161.0449984,3.482339111);(163.0606485,0.7787091187);(179.0555631,2.971768245);(473.363085,16.32185687);(475.3787351,10.96013405);(477.3943852,3.004484454);(501.3579997,0.8910138927);(515.3736497,3.360672552);(517.3892998,11.48406234);(545.3842144,0.8298263376);(547.3998645,2.481204117);(605.4053438,2.252684871);(607.4209938,1.289414804);(619.4209938,3.333459362);(621.4002584,0.6849005679);(637.4315585,11.03670538);(711.468338,0.7747250048);(725.4476025,0.6063001363) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ginsenoside Re | Ginsenoside Rg1 | human rat | plasma, urine (major) | Not Available | Not Available | Not Available | Not Available | C42H72O14 | 800.492206998 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|