Uttronin A
PubChem CID: 496773
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| Compound Synonyms | Uttronin A, NSC698797, Spirostan-3-yl 4-O-(2-O-hexopyranosyl-3-O-pentopyranosylhexopyranosyl)hexopyranoside, 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5'-tetramethylspiro[[?]-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 |
|---|---|
| Topological Polar Surface Area | 335.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 72.0 |
| Description | Uttronin a 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. Uttronin a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Uttronin a can be found in soft-necked garlic, which makes uttronin a a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| 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-(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 | -0.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Molecular Formula | C50H82O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJNQXJIQCPPOHN-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 11.0 |
| Synonyms | (-)-Desgalactotigonin, 3-O-(beta-Lycotetraosyl)-(25R)-5alpha-spirostan-3beta-ol, Degalactotigonin, Desgalactotigonin, Tigogenin lycotetraoside, Uttronin A |
| Compound Name | Uttronin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1034.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1034.53 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1035.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -5.299040800000005 |
| Inchi | InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(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)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