Toggle navigation
Browse
Foods
Compounds
Nutrients
Contents
Search
ChemQuery Structure Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
Reports
Examples
About
About the FooDB
Other Databases
Database Schema
Foodb API
FAIR Compliance
Wishart Research Group
TMIC Wishart Node
Contact Us
foods
compounds
nutrients
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB001089 ((S)-N-Acetylmethionine)
Mrv1652303062020242D 12 11 0 0 0 0 999 V2000 9988.9866 9988.6933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9988.9866 9987.8692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9989.7024 9987.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9990.4161 9987.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9989.7024 9986.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9989.7024 9989.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9990.4161 9988.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9989.7024 9989.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9988.2730 9989.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9987.5585 9988.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.8439 9989.1058 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9986.1254 9988.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > <DATABASE_ID> FDB001089 > <DATABASE_NAME> foodb > <SMILES> CSCC[C@H](NC(C)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1 > <INCHI_KEY> XUYPXLNMDZIRQH-LURJTMIESA-N > <FORMULA> C7H13NO3S > <MOLECULAR_WEIGHT> 191.248 > <EXACT_MASS> 191.061613977 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 19.58790613258714 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S)-2-acetamido-4-(methylsulfanyl)butanoic acid > <ALOGPS_LOGP> -0.15 > <JCHEM_LOGP> -0.10843633333333366 > <ALOGPS_LOGS> -1.45 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 15.746095038895113 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.023631801576091 > <JCHEM_PKA_STRONGEST_BASIC> -1.8012827795191955 > <JCHEM_POLAR_SURFACE_AREA> 66.4 > <JCHEM_REFRACTIVITY> 47.02980000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.84e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> N-acetylmethionine > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for FDB001089 ((S)-N-Acetylmethionine)