Luteolin 7-O-diglucuronide
PubChem CID: 157009729
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| Compound Synonyms | Luteolin 7-O-diglucuronide, (2S,3S,4S,5R,6S)-6-((2S,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, DTXSID301341567 |
|---|---|
| Topological Polar Surface Area | 300.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 45.0 |
| Description | Luteolin 7-o-diglucuronide is a member of the class of compounds known as flavonoid-7-o-glucuronides. Flavonoid-7-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Luteolin 7-o-diglucuronide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Luteolin 7-o-diglucuronide can be found in common verbena and lemon verbena, which makes luteolin 7-o-diglucuronide a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | True |
| Molecular Formula | C27H26O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPWLSDULYCMRFB-VMEISIRMSA-N |
| Fcsp3 | 0.3703703703703703 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Luteolin 7-O-diglucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.112 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 638.112 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 638.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.598030511111114 |
| Inchi | InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-26-20(36)17(33)19(35)23(44-26)25(40)45-27-21(37)16(32)18(34)22(43-27)24(38)39/h1-6,16-23,26-30,32-37H,(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27-/m0/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients