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Showing structure for FDB012675 (S-Allylcysteine)
Mrv0541 05061307432D 10 9 0 0 0 0 999 V2000 -1.8414 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 0.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 10 4 1 0 0 0 0 M END > <DATABASE_ID> FDB012675 > <DATABASE_NAME> foodb > <SMILES> NC(CSCC=C)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) > <INCHI_KEY> ZFAHNWWNDFHPOH-UHFFFAOYSA-N > <FORMULA> C6H11NO2S > <MOLECULAR_WEIGHT> 161.222 > <EXACT_MASS> 161.051049291 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 16.853880897713275 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid > <ALOGPS_LOGP> -1.81 > <JCHEM_LOGP> -1.7769768635293788 > <ALOGPS_LOGS> -1.07 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.527322766689279 > <JCHEM_PKA_STRONGEST_BASIC> 9.137281602027453 > <JCHEM_POLAR_SURFACE_AREA> 63.32000000000001 > <JCHEM_REFRACTIVITY> 42.0865 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.37e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> S-allyl cysteine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB012675 (S-Allylcysteine)