Toggle navigation
ECMDB
Browse
Metabolite Browse
Protein Browse
Reaction Browse
Pathway Browse
Class Browse
Concentration Browse
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
Sequence Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ECMDB
Citing ECMDB
Documentation
Statistics
E. Coli Numbers and Stats
Other Databases
Wishart Research Group
TMIC Wishart Node
Contact Us
compounds
proteins
pathways
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 #
Mrv1652309032023512D 11 11 0 0 0 0 999 V2000 9999.8112 9999.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.5262 9999.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.2433 9999.9010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.9448 9999.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.9448 9998.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.0921 9999.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.3777 9999.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.6633 9999.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.6632 9998.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.3776 9998.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.0921 9998.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 5 1 0 0 0 0 8 4 1 0 0 0 0 1 6 1 0 0 0 0 M END > <DATABASE_ID> M2MDB000026 > <DATABASE_NAME> M2MDB > <SMILES> NCCC1=CC(O)=C(O)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 > <INCHI_KEY> VYFYYTLLBUKUHU-UHFFFAOYSA-N > <FORMULA> C8H11NO2 > <MOLECULAR_WEIGHT> 153.1784 > <EXACT_MASS> 153.078978601 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 16.210926868007363 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4-(2-aminoethyl)benzene-1,2-diol > <ALOGPS_LOGP> -0.40 > <JCHEM_LOGP> 0.029550238796553753 > <ALOGPS_LOGS> -1.31 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.925186084800895 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.007776384659529 > <JCHEM_PKA_STRONGEST_BASIC> 9.271456202535882 > <JCHEM_POLAR_SURFACE_AREA> 66.48 > <JCHEM_REFRACTIVITY> 43.248200000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.43e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> dopamine > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0xb05aa4c8>