3-Oxo-3-[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methoxy]propanoic acid
PubChem CID: 53398648
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-oxo-3-[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C24H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKYASNRLFJHNQV-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 3-Oxo-3-[[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.111 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 502.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 502.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4976424888888897 |
| Inchi | InChI=1S/C24H22O12/c25-12-6-4-11(5-7-12)14-9-34-23-13(19(14)29)2-1-3-15(23)35-24-22(32)21(31)20(30)16(36-24)10-33-18(28)8-17(26)27/h1-7,9,16,20-22,24-25,30-32H,8,10H2,(H,26,27) |
| Smiles | C1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)O)OC=C(C2=O)C4=CC=C(C=C4)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients