6''-O-Acetylglycitin
PubChem CID: 10228095
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6''-O-ACETYLGLYCITIN, 134859-96-4, Acetylglycitin, 6-O-Acetylglycitin, Glycitin 6''-O-Acetate, Glycitein 6''-O-Acetylglucoside, UNII-1PDF3A7UIE, 1PDF3A7UIE, Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside), Acetyl glycitin (constituent of soy isoflavones) [DSC], [(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate, 3-(4-Hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 6-O-acetyl-beta-D-glucopyranoside, 7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-acetylglucoside), 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 6-O-acetyl-.beta.-D-glucopyranoside, acetyl glycitin, Acetyl-glycitin, DTXSID70928782, CHEBI:133348, HY-N4072, Glycitin 6-O-acetate, Acetylglycitin, AKOS040760233, MA09966, DA-49943, MS-29073, PD125572, glycitein 7-(6-O-acetyl-beta-D-glucoside), CS-0030646, NS00094573, G13150, glycitein 7-O-beta-D-(6''-O-acetyl)glucoside, glycitein 7-O-beta-D-(6''-O-acetyl)glucopyranoside, Q27252719, GLYCITEIN 7-(6-O-ACETYL-.BETA.-D-GLUCOPYRANOSIDE), ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yloxy)tetrahydro-2H-pyran-2-yl)methyl acetate, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate, 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-1-benzopyran-7-yl 6-O-acetyl-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Description | Present in soya foods, potential nutriceutical. 6''-Acetylglycitin is found in many foods, some of which are soy sauce, soy milk, soy yogurt, and other soy product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Class | Isoflavonoids |
| Xlogp | 0.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavonoid O-glycosides |
| Molecular Formula | C24H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUBPGEJGGVZKDD-PFKOEMKTSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.858 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 3.972 |
| Synonyms | 6''-Acetylglycitin, 6''-O-Acetylglycitin, 7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-acetylglucoside), Glycitein 6''-O-acetylglucoside, Acetylglycitin, Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside), Glycitein 7-O-beta-D-(6''-O-acetyl)glucopyranoside, Glycitein 7-O-beta-D-(6''-O-acetyl)glucoside, Glycitin 6''-O-acetate, Glycitein 7-(6-O-acetyl-b-D-glucopyranoside), Glycitein 7-(6-O-acetyl-β-D-glucopyranoside), Glycitein 7-O-b-D-(6''-O-acetyl)glucopyranoside, Glycitein 7-O-β-D-(6''-O-acetyl)glucopyranoside, Glycitein 7-O-b-D-(6''-O-acetyl)glucoside, Glycitein 7-O-β-D-(6''-O-acetyl)glucoside, Glycitin 6''-O-acetic acid, Glycitein 7-(6-O-acetyl-b-D-glucoside), Glycitein 7-(6-O-acetyl-β-D-glucoside) |
| Compound Name | 6''-O-Acetylglycitin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 488.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.6627447142857155 |
| Inchi | InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isoflavonoid O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all