Gitonin
PubChem CID: 496676
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| Compound Synonyms | Gitonin, NSC697274, 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(hydroxy-5'-tetramethyl-spiro[[?]-2,2'-tetrahydropyran]yl)oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, 2-Hydroxyspirostan-3-yl 4-O-(2-O-hexopyranosyl-3-O-pentopyranosylhexopyranosyl)hexopyranoside |
|---|---|
| Topological Polar Surface Area | 355.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 73.0 |
| Description | F-gitonin is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. F-gitonin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). F-gitonin can be found in soft-necked garlic, which makes F-gitonin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | -1.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Molecular Formula | C50H82O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AULWDENWMBJIIQ-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 11.0 |
| Synonyms | F-Gitonin, Gitogenin 3b-lycotetraoside, Capsicosin D1, Gitonin |
| Compound Name | Gitonin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1050.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1050.52 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1051.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -4.787134600000003 |
| Inchi | InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all