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 #
Mrv1652308122017352D 21 22 0 0 0 0 999 V2000 9999.142810001.5364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.934510001.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.4054 9999.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.120010000.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.8367 9999.6744 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10002.4236 9998.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.553410000.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.2519 9998.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.918210000.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.4865 9998.4335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.918210000.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.2037 9999.6733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.2037 9998.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.9182 9998.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.6327 9998.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.6327 9999.6733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10000.0221 9999.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.354710000.0786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.609610000.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.434610000.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.689510000.0786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 11 16 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 19 1 1 6 0 0 0 21 3 1 1 0 0 0 20 2 1 6 0 0 0 18 16 1 1 0 0 0 11 9 2 0 0 0 0 13 10 1 0 0 0 0 M END > <DATABASE_ID> M2MDB000035 > <DATABASE_NAME> M2MDB > <SMILES> NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 > <INCHI_KEY> IERHLVCPSMICTF-XVFCMESISA-N > <FORMULA> C9H14N3O8P > <MOLECULAR_WEIGHT> 323.1965 > <EXACT_MASS> 323.051850951 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 26.90371152495837 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid > <ALOGPS_LOGP> -2.05 > <JCHEM_LOGP> -3.1532002531788748 > <ALOGPS_LOGS> -1.30 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 6.25132029166282 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.2475570725319463 > <JCHEM_PKA_STRONGEST_BASIC> -0.1523566621246245 > <JCHEM_POLAR_SURFACE_AREA> 175.13999999999996 > <JCHEM_REFRACTIVITY> 65.4177 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.63e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> cytidine monophosphate > <JCHEM_VEBER_RULE> 0 $$$$
Download:
MOL
SDF
PDB
SMILES
InChI
×
Structure for #<Compound:0x7465745c>