Ginsenoside Rf
precursor
Showing entry for Ginsenoside Rf
Identification
- PhytoHub ID
- PHUB000168
- Name
- Ginsenoside Rf
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 801.024
- Monoisotopic Mass
- 800.492206998
- Chemical Formula
- C42H72O14
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- UZIOUZHBUYLDHW-XUBRWZAZSA-N
- InChI Identifier
InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)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)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(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]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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Ginsenoside Rf
Calculated Properties
- Solubility (ALOGPS)
- 4.20e-01 g/l
- LogS (ALOGPS)
- -3.28
- LogP (ALOGPS)
- 1.13
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 10
- Polar Surface Area
- 239.21999999999994
- Refractivity
- 203.65500000000003
- Polarizability
- 89.17159378715304
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9275261399973713
- pKa (strongest acidic)
- 12.088800853764246
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 67986
- PubChem
- 441922
- MetaboLights
- MTBLC67986
- PeakForestCompound
- 000155
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
- ["12-hydroxysteroids", "14-alpha-methylsteroids", "3-beta-hydroxysteroids", "Acetals", "Cyclic alcohols and derivatives", "Disaccharides", "Hydrocarbon derivatives", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Tertiary alcohols", "Triterpenoids"]
- External Descriptor Annotations
- ["12beta-hydroxy steroid", "20-hydroxy steroid", "3beta-hydroxy steroid", "Dammarenes", "beta-D-glucoside", "disaccharide derivative", "ginsenoside", "tetracyclic triterpenoid"]
- Substituent Names
- ["12-hydroxysteroid", "14-alpha-methylsteroid", "20-hydroxysteroid", "3-beta-hydroxysteroid", "3-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Cyclic alcohol", "Disaccharide", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxysteroid", "O-glycosyl compound", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Steroid", "Tertiary 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 | (69.07042529,0.949774313);(103.0395191,0.5897290385);(163.0606485,2.808641318);(181.0712131,1.353632638);(325.1134719,0.8189325685);(435.347435,0.5724660102);(441.3732558,5.227613884);(447.3838205,0.4863099329);(457.3681704,1.290402737);(459.3838205,11.27425601);(459.3838205,3.500356497);(461.3994706,0.8221036477);(477.3943852,7.802456694);(597.4002584,0.4963755787);(603.4260792,4.159061418);(605.4417293,1.59530408);(619.4209938,0.8368280698);(619.4209938,0.425561043);(621.4366439,13.30676638);(623.452294,1.056339292);(639.4472086,5.234911214);(757.4374318,0.6641871021);(759.4530818,0.6090331441);(765.4789026,3.832258522);(765.4789026,8.16749757);(765.4789026,1.121699162);(769.4738173,0.4424419994);(783.4894673,0.5754068584);(783.4894673,14.96349686);(783.4894673,0.6796740319);(801.500032,4.336482391) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.6174828642);(69.07042529,2.787670084);(83.08607535,0.8000588556);(145.0500838,1.589054616);(163.0606485,4.326271458);(165.0762985,0.7256716235);(179.0555631,0.5844401835);(181.0712131,0.951869065);(293.2480553,0.4605856498);(325.1134719,0.6865688722);(347.25862,1.130072956);(349.27427,1.58270361);(441.3732558,4.23218852);(457.3681704,0.9321220009);(459.3838205,6.650566995);(459.3838205,17.90757545);(461.3994706,0.9945821607);(461.3994706,0.4644516421);(477.3943852,14.26925827);(509.3114434,0.7460116124);(511.3270935,1.365971263);(603.4260792,2.468436117);(621.4366439,18.79912901);(623.452294,1.820572637);(639.4472086,4.326540559);(671.3642668,0.5966049552);(679.4421232,0.483158849);(765.4789026,0.9192994794);(765.4789026,2.689514944);(765.4789026,0.718243972);(783.4894673,3.373321724) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,1.919429342);(53.03912516,1.696184696);(67.05477522,1.365867785);(69.07042529,5.542346167);(71.08607535,1.31985761);(87.00821896,1.277517656);(103.0395191,1.912090275);(139.1122901,2.180933198);(145.0500838,1.667791239);(147.0657338,1.541944027);(161.0449984,2.3325974);(163.0606485,10.30936817);(307.2637054,1.220891994);(347.25862,1.330101993);(427.3576057,1.972834197);(429.3732558,3.792050095);(441.3732558,1.703924377);(445.3681704,3.251746594);(447.3838205,3.413359096);(457.3681704,2.907814388);(459.3838205,9.60358594);(459.3838205,2.922368785);(477.3943852,14.3292817);(603.4260792,1.266754522);(621.4366439,9.317369442);(623.452294,1.818217573);(639.4472086,1.377773184);(725.4476025,1.852128027);(769.4738173,1.33395822);(783.4894673,1.402985557);(783.4894673,2.116926746) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,2.185694634);(87.00821896,1.938266286);(89.02386902,1.502736099);(103.0395191,1.79126498);(133.0500838,1.462031125);(161.0449984,2.968878863);(179.0555631,6.483086501);(295.1029072,1.496979712);(311.0978218,0.9855141963);(439.3576057,2.151779195);(457.3681704,9.396504816);(457.3681704,2.811788584);(475.3787351,7.788775088);(499.3787351,0.9201626058);(515.3736497,1.097222826);(545.3842144,0.9084429068);(601.4104292,1.94249935);(601.4104292,1.124065137);(603.4260792,0.9485718086);(619.4209938,11.83623908);(637.4315585,5.333251822);(661.4315585,0.9370011488);(691.4421232,2.145439147);(691.4421232,1.642408148);(695.4370378,1.498452931);(697.4526879,0.9860289434);(763.4632526,1.002076543);(769.4738173,1.345319967);(781.4738173,9.079685522);(781.4738173,1.120914939);(799.484382,13.16891709) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.361936776);(59.01330434,1.556440885);(73.0289544,1.657519357);(75.00821896,0.9620857834);(103.0395191,0.9212580364);(131.0344337,0.8084292646);(133.0500838,2.277651706);(149.0449984,1.223632827);(161.0449984,10.02184284);(177.039913,1.363206246);(179.0555631,9.523314012);(323.0978218,1.077995968);(341.1083865,0.8373276484);(441.3732558,1.196622359);(457.3681704,5.023365777);(457.3681704,12.5306526);(475.3787351,14.14233137);(501.3943852,0.9318459712);(517.3892998,1.287303777);(547.3998645,0.7590167376);(603.4260792,2.628779185);(619.4209938,12.09535171);(621.4366439,0.8336055091);(637.4315585,5.62362232);(655.3693522,0.8268569908);(725.4476025,0.8457748524);(767.4581672,1.192026747);(769.4738173,0.8197917033);(781.4738173,0.8424107651);(781.4738173,3.671400839);(799.484382,1.156599431) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.123789271);(43.01838972,6.820183548);(45.03403978,1.634938093);(56.99765427,1.113528305);(59.01330434,3.745299047);(71.01330434,0.8974784576);(73.0289544,3.21446246);(89.02386902,3.52656593);(101.023869,1.719897521);(103.0395191,3.078692505);(131.0344337,1.153572086);(133.0500838,2.004873605);(147.0293483,2.895417676);(149.0449984,1.465537126);(161.0449984,6.959414452);(177.039913,0.9302690844);(179.0555631,6.697762895);(347.25862,1.059211851);(349.27427,0.992686405);(405.3004848,1.019566773);(457.3681704,4.304336111);(457.3681704,1.92924287);(459.347435,2.539881269);(459.347435,4.591276705);(473.363085,1.324035282);(475.3787351,25.6967501);(515.3736497,1.103239661);(605.4053438,1.007152861);(619.4209938,1.11277524);(637.4315585,2.262308215);(767.4581672,1.075854599) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Ginseng | 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