(1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid
PubChem CID: 14010691
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Description | Isolated from kidney bean roots. Glycinoeclepin A is found in many foods, some of which are green bean, common bean, pulses, and yellow wax bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 2.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C25H34O7 |
| Inchi Key | XOLYVYHBERHQBZ-FMNVCWJRSA-N |
| Rotatable Bond Count | 6.0 |
| Substituent Name | Methyl-branched fatty acid, Heterocyclic fatty acid, Cyclohexanone, Branched fatty acid, 3-furanone, Dicarboxylic acid or derivatives, Oxolane, Secondary alcohol, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | (1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 446.23 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 446.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C25H34O7/c1-13(10-18(27)28)23(4)8-6-15-19(20(29)30)14(11-16(26)24(15,23)5)12-25-9-7-17(32-25)22(2,3)21(25)31/h6,13,16-17,26H,7-12H2,1-5H3,(H,27,28)(H,29,30)/t13-,16-,17+,23+,24+,25+/m1/s1 |
| Smiles | C[C@H](CC(=O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4=O)(C)C)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all