Cannabinolic acid
PubChem CID: 3081990
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| Compound Synonyms | Cannabinolic acid, 2808-39-1, X4XY4HH9NU, UNII-X4XY4HH9NU, cannabinolic acid A, DTXSID60182356, 6H-Dibenzo(b,d)pyran-2-carboxylic acid, 1-hydroxy-6,6,9-trimethyl-3-pentyl-, 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid, 1-HYDROXY-6,6,9-TRIMETHYL-3-PENTYL-6H-DIBENZO(B,D)PYRAN-2-CARBOXYLIC ACID, CBNA, CBNA, 6H-Dibenzo[b,d]pyran-2-carboxylic acid, 1-hydroxy-6,6,9-trimethyl-3-pentyl-, 1-Hydroxy-6,6,9-trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-2-carboxylic acid, Cannabinolic acid, Cannabinolic acid A, Cannabinolic acid (CBNA), CHEMBL464869, SCHEMBL13120592, DTXCID70104847, BC175205, NS00094745, Cannabinolic acid (CBNA) 100 microg/mL in Methanol, Cannabinolic acid (CBNA) 1000 microg/mL in Methanol |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Is Pains | False |
| Molecular Formula | C22H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXKOBIRSQLNUPS-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Cannabinolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.183 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 354.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.942554061538462 |
| Inchi | InChI=1S/C22H26O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h9-12,23H,5-8H2,1-4H3,(H,24,25) |
| Smiles | CCCCCC1=CC2=C(C3=C(C=CC(=C3)C)C(O2)(C)C)C(=C1C(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients