Cannabigerolic acid
PubChem CID: 6449999
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| Compound Synonyms | Cannabigerolic acid, 25555-57-1, CBGA, UNII-80I4ZM847Y, CHEBI:67081, 80I4ZM847Y, (E)-3-(3,7-Dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentylbenzoic acid, 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid, Benzoic acid, 3-(3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentyl-, (E)-, Cannabigerolic acid (CBGA), 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid, BENZOIC ACID, 3-((2E)-3,7-DIMETHYL-2,6-OCTADIEN-1-YL)-2,4-DIHYDROXY-6-PENTYL-, 3-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxy-6-pentylbenzoic acid, CHEMBL463843, SCHEMBL9909324, SCHEMBL16429144, Cannabigerolic acid (CBGA) 100 microg/mL in Acetonitrile, Cannabigerolic acid (CBGA) 1000 microg/mL in Acetonitrile, SEEZIOZEUUMJME-FOWTUZBSSA-N, DTXSID401315426, BDBM50532217, .beta.-Resorcylic acid, 3-(3,7-dimethyl-2,6-octadienyl)-6-pentyl-, (E)-, AKOS005109070, FC171221, C20406, Q27135612, Z2587761296, Cannabigerolic acid (CBGA) 250 microg/mL in Acetonitrile, beta-RESORCYLIC ACID, 3-(3,7-DIMETHYL-2,6-OCTADIENYL)-6-PENTYL-, (E)- |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9Y4D2, P97612, Q02083 |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT2982 |
| Xlogp | 7.5 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEEZIOZEUUMJME-FOWTUZBSSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.196 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.453 |
| Compound Name | Cannabigerolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.304532030769231 |
| Inchi | InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+ |
| Smiles | CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\C)/CCC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all