Spinacetin 3-O-glucosyl-(1->6)-glucoside
PubChem CID: 73822534
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| Compound Synonyms | Spinacetin 3-O-glucosyl-(1->6)-glucoside, Spinacetin 3-gentiobioside, DTXSID701341614, Spinacetin 3-O-beta-D-glucopyranosyl(1->6)-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 47.0 |
| Description | Isolated from spinach (Spinacia oleracea). Spinacetin 3-gentiobioside is found in green vegetables and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C29H34O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZNVCZGRNCQHCQ-UHFFFAOYSA-N |
| Fcsp3 | 0.4827586206896552 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | Spinacetin 3-gentiobioside, Spinacetin 3-O-beta-D-glucopyranosyl(1->6)-beta-D-glucopyranoside, Spinacetin 3-O-glucosyl-(1->6)-glucoside |
| Substituent Name | Flavonoid-3-o-glycoside, Methoxyflavonoid skeleton, 6-methoxyflavonoid-skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Resorcinol, Phenol ether, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Spinacetin 3-O-glucosyl-(1->6)-glucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.175 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.175 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 670.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.3513674936170226 |
| Inchi | InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all