Jaceidin 4'-glucuronide
PubChem CID: 21722026
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| Compound Synonyms | Jaceidin 4'-glucuronide, Jaceidin 4'-O-glucuronide, (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(4-(5,7-Dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate, (2S,3S,4S,5R,6S)-6-(4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate, CHEBI:185178, DTXSID801341617, NS00116744, 195206-66-7 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Description | Constituent of Spinacia oleracea (spinach). Jaceidin 4'-glucuronide is found in green vegetables and spinach. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Enzyme Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224 |
| Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 1.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C24H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXUDTZUOBGRRSD-NKUGBYDDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 7.0 |
| Synonyms | Jaceidin 4'-glucuronide, Jaceidin 4'-O-glucuronide, (2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate |
| Compound Name | Jaceidin 4'-glucuronide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 536.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.425019347368423 |
| Inchi | InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid O-glucuronides |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all