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Showing structure for CDB000117 (Arginine)
Mrv1652303202019012D 12 11 0 0 1 0 999 V2000 13.2882 -6.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0027 -7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5737 -7.0140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7172 -6.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8593 -6.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5737 -7.8390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4316 -7.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1448 -7.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8593 -5.7765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1461 -6.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8606 -7.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1461 -5.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > <DATABASE_ID> CDB000117 > <DATABASE_NAME> CDB > <SMILES> N[C@H](CCCNC(N)=N)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1 > <INCHI_KEY> ODKSFYDXXFIFQN-SCSAIBSYSA-N > <FORMULA> C6H14N4O2 > <MOLECULAR_WEIGHT> 174.201 > <EXACT_MASS> 174.111675712 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 26 > <JCHEM_AVERAGE_POLARIZABILITY> 18.044088446937554 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-amino-5-carbamimidamidopentanoic acid > <ALOGPS_LOGP> -3.49 > <JCHEM_LOGP> -3.1559373774200568 > <ALOGPS_LOGS> -1.88 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.4118378885304885 > <JCHEM_PKA_STRONGEST_BASIC> 12.41100429474531 > <JCHEM_POLAR_SURFACE_AREA> 125.22 > <JCHEM_REFRACTIVITY> 53.9231 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.28e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> D-arginine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for CDB000117 (Arginine)