(4R,10aR)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-4-carboxylic acid
PubChem CID: 162928340
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | NNMDIMWITXQKTK-KQSHLBLPSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid |
| Heavy Atom Count | 25.0 |
| Compound Name | (4R,10aR)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-4-carboxylic acid |
| Description | Constituent of Citrus roots infected by nematode Tylenchulus semipenetrans. 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid is found in citrus and common sage. |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,10aR)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propan-2-yl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-4-carboxylic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C21H30O4/c1-11(2)14-10-12-6-7-15-17(16(12)19(25-5)18(14)22)13(20(23)24)8-9-21(15,3)4/h10-11,13,15,17,22H,6-9H2,1-5H3,(H,23,24)/t13-,15-,17?/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C3[C@@H](CCC([C@@H]3CCC2=C1)(C)C)C(=O)O)OC)O |
| Xlogp | 4.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H30O4 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all