Colchiside 7
PubChem CID: 482164
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| Compound Synonyms | Colchiside 7, Heteroside E2, Olean-12-en-28-oic acid, 3-[(2-O-D-glucopyranosyl-D-glucopyranosyl)oxy]-, (3.beta.)-, (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | LEQCLUFJRGKLOA-ASXAQASFSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | Colchiside 7, Heteroside E2, (4AS,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
| Heavy Atom Count | 55.0 |
| Compound Name | Colchiside 7 |
| Kingdom | Organic compounds |
| Description | Heteroside is a member of the class of compounds known as triterpene saponins. Triterpene saponins are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Heteroside is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Heteroside can be found in flaxseed, which makes heteroside a potential biomarker for the consumption of this food product. |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.466 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Total Atom Stereocenter Count | 18.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34?,35?,39-,40+,41+,42-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Terpene glycosides |
| Taxonomy Direct Parent | Triterpene saponins |
| Molecular Formula | C42H68O13 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all