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Showing structure for FDB012411 (Capsaicin)
Mrv1652305221920202D 24 24 0 0 0 0 999 V2000 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 11 10 2 0 0 0 0 14 1 1 0 0 0 0 14 2 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 15 12 2 0 0 0 0 15 13 1 0 0 0 0 16 11 1 0 0 0 0 17 12 1 0 0 0 0 17 16 2 0 0 0 0 18 9 1 0 0 0 0 19 13 1 4 0 0 0 19 18 2 0 0 0 0 20 16 1 0 0 0 0 21 18 1 0 0 0 0 22 3 1 0 0 0 0 22 17 1 0 0 0 0 23 6 1 0 0 0 0 24 8 1 0 0 0 0 M END > <DATABASE_ID> FDB012411 > <DATABASE_NAME> foodb > <SMILES> [H]\C(CCCCC(O)=NCC1=CC(OC)=C(O)C=C1)=C(/[H])C(C)C > <INCHI_IDENTIFIER> InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- > <INCHI_KEY> YKPUWZUDDOIDPM-VURMDHGXSA-N > <FORMULA> C18H27NO3 > <MOLECULAR_WEIGHT> 305.4119 > <EXACT_MASS> 305.199093735 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 49 > <JCHEM_AVERAGE_POLARIZABILITY> 35.71999824055673 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (6Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enimidic acid > <ALOGPS_LOGP> 4.42 > <JCHEM_LOGP> 4.569273671333333 > <ALOGPS_LOGS> -4.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.936492384179012 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.107846886215265 > <JCHEM_PKA_STRONGEST_BASIC> 3.955217948324856 > <JCHEM_POLAR_SURFACE_AREA> 62.05000000000001 > <JCHEM_REFRACTIVITY> 90.83909999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.54e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> civamide > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012411 (Capsaicin)