Ursolic acid 3-[glucosyl-(1->4)-xyloside]
PubChem CID: 131753079
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| Compound Synonyms | Ursolic acid 3-[glucosyl-(1->4)-xyloside] |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 53.0 |
| Description | Constituent of Majorana hortensis (sweet majoram). Ursolic acid 3-[glucosyl-(1->4)-xyloside] is found in sweet marjoram and fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 4.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C41H66O12 |
| Inchi Key | HGUUEBLQXKUYIA-XQMBFJMNSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 3beta-Hydroxy-12-ursen-28-oic acid 3-O-[b-D-glucopyranosyl-(1->4)-b-D-xylopyranoside], Ursolic acid 3-[glucosyl-(1->4)-xyloside], Ursolic acid 3-O-[b-D-glucopyranosyl-(1->4)-b-D-xylopyranoside], Ursolic acid 3-O-[b-D-glucosyl-(1->4)-b-D-xyloside], Ursolate 3-[glucosyl-(1->4)-xyloside], (1S,2R,4AS,6as,6BR,10S,12ar,12BR,14BS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,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 |
| Substituent Name | Ursane triterpenoid, O-glycosyl compound, Glycosyl compound, Disaccharide, Oxane, Saccharide, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | Ursolic acid 3-[glucosyl-(1->4)-xyloside] |
| Kingdom | Organic compounds |
| Exact Mass | 750.455 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 750.455 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 751.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C41H66O12/c1-20-10-15-41(36(48)49)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)53-34-32(46)30(44)24(19-50-34)52-35-33(47)31(45)29(43)23(18-42)51-35/h8,20-21,23-35,42-47H,9-19H2,1-7H3,(H,48,49)/t20-,21+,23-,24-,25?,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:fooddb_chem_all