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Showing structure for CDB000018 (Cannabigerolic acid)
Mrv1652307312018212D 26 26 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 13 1 4 0 0 0 15 2 1 0 0 0 0 15 3 1 0 0 0 0 15 9 2 0 0 0 0 16 4 1 0 0 0 0 16 10 1 0 0 0 0 16 12 2 0 0 0 0 17 11 1 0 0 0 0 17 14 2 0 0 0 0 18 13 1 0 0 0 0 19 14 1 0 0 0 0 19 18 2 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 21 20 2 0 0 0 0 22 20 1 0 0 0 0 23 19 1 0 0 0 0 24 21 1 0 0 0 0 25 22 2 0 0 0 0 26 22 1 0 0 0 0 M END > <DATABASE_ID> CDB000018 > <DATABASE_NAME> CDB > <SMILES> CCCCCC1=CC(O)=C(CC=C(C)CCC=C(C)C)C(O)=C1C(O)=O > <INCHI_IDENTIFIER> 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) > <INCHI_KEY> SEEZIOZEUUMJME-UHFFFAOYSA-N > <FORMULA> C22H32O4 > <MOLECULAR_WEIGHT> 360.494 > <EXACT_MASS> 360.23005951 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 58 > <JCHEM_AVERAGE_POLARIZABILITY> 42.633936693448575 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxy-6-pentylbenzoic acid > <ALOGPS_LOGP> 5.31 > <JCHEM_LOGP> 7.353675404333334 > <ALOGPS_LOGS> -4.48 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.700709372280667 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.9163853279065366 > <JCHEM_PKA_STRONGEST_BASIC> -5.8183565341602845 > <JCHEM_POLAR_SURFACE_AREA> 77.76 > <JCHEM_REFRACTIVITY> 108.76659999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.20e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxy-6-pentylbenzoic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for CDB000018 (Cannabigerolic acid)