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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> YMDB00406 > <DATABASE_NAME> YMDB > <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 $$$$
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Structure for #<Compound:0xa0be1fa4>