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 #
Mrv1652309042000292D 12 11 0 0 0 0 999 V2000 9985.2638 9984.9480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9985.2638 9984.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9985.9792 9983.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.6947 9984.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9985.9792 9982.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9985.9792 9985.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9986.6947 9984.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9985.9792 9986.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9984.5493 9985.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.8351 9984.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9983.1208 9985.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9982.4066 9984.9480 0.0000 N 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> M2MDB000493 > <DATABASE_NAME> M2MDB > <SMILES> CC(=O)N[C@@H](CCCN)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 > <INCHI_KEY> JRLGPAXAGHMNOL-LURJTMIESA-N > <FORMULA> C7H14N2O3 > <MOLECULAR_WEIGHT> 174.1977 > <EXACT_MASS> 174.100442324 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 26 > <JCHEM_AVERAGE_POLARIZABILITY> 17.93686154192374 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-5-amino-2-acetamidopentanoic acid > <ALOGPS_LOGP> -2.73 > <JCHEM_LOGP> -3.5996013357873164 > <ALOGPS_LOGS> -0.66 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.840829091959762 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.8153807321669744 > <JCHEM_PKA_STRONGEST_BASIC> 9.904255219393407 > <JCHEM_POLAR_SURFACE_AREA> 92.41999999999999 > <JCHEM_REFRACTIVITY> 42.652300000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.78e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> N(2)-acetyl-L-ornithine > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0x6e16288>