5-(6-O-malonyl-beta-D-glucosyloxy)-indole-3-carboxylic acid
PubChem CID: 121232649
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| Compound Synonyms | 5-(6-O-malonyl-beta-D-glucosyloxy)-indole-3-carboxylic acid, 6-(Malonyl-GlcO)-I3CO2H, CHEBI:91163, Q27163099, 5-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-1H-indole-3-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1H-indole-3-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C18H19NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXIACXAKMZPXKX-AJZPPWIDSA-N |
| Fcsp3 | 0.3888888888888889 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 5-(6-O-malonyl-beta-D-glucosyloxy)-indole-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.096 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 425.096 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 425.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6230452000000004 |
| Inchi | InChI=1S/C18H19NO11/c20-12(21)4-13(22)28-6-11-14(23)15(24)16(25)18(30-11)29-7-1-2-10-8(3-7)9(5-19-10)17(26)27/h1-3,5,11,14-16,18-19,23-25H,4,6H2,(H,20,21)(H,26,27)/t11-,14-,15+,16-,18-/m1/s1 |
| Smiles | C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C(=CN2)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients