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Showing structure for CDB006159 (Citric acid)
Mrv1652306242018332D 13 14 0 0 1 0 999 V2000 -0.6794 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 -0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 -1.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 0.8915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3651 -0.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0474 0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 -0.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9653 -0.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 1.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 -1.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 7 4 1 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 1 1 0 0 0 0 9 2 1 0 0 0 0 9 7 1 0 0 0 0 9 8 1 0 0 0 0 10 3 1 0 0 0 0 10 5 1 0 0 0 0 10 8 1 0 0 0 0 10 11 1 6 0 0 0 7 12 1 6 0 0 0 8 13 1 6 0 0 0 M END > <DATABASE_ID> CDB006159 > <DATABASE_NAME> CDB > <SMILES> [H][C@]12C[C@]([H])(C1(C)C)[C@@](C)(O)CC2 > <INCHI_IDENTIFIER> InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1 > <INCHI_KEY> YYWZKGZIIKPPJZ-XKSSXDPKSA-N > <FORMULA> C10H18O > <MOLECULAR_WEIGHT> 154.253 > <EXACT_MASS> 154.1357652 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 29 > <JCHEM_AVERAGE_POLARIZABILITY> 18.54142076372847 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol > <ALOGPS_LOGP> 2.56 > <JCHEM_LOGP> 1.8920337026666663 > <ALOGPS_LOGS> -2.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 19.910056466366573 > <JCHEM_PKA_STRONGEST_BASIC> -0.6511413016112612 > <JCHEM_POLAR_SURFACE_AREA> 20.23 > <JCHEM_REFRACTIVITY> 45.554399999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.28e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for CDB006159 (Citric acid)