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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
Mrv1652306302020592D 8 7 0 0 0 0 999 V2000 9995.9490 9996.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.6644 9995.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.3777 9996.0400 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9998.0993 9995.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.9654 9996.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.7900 9996.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9995.2356 9995.6264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.9475 9996.8646 0.0000 O 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 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 M END > <DATABASE_ID> M2MDB000253 > <DATABASE_NAME> M2MDB > <SMILES> NC(=O)OP(O)(O)=O > <INCHI_IDENTIFIER> InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6) > <INCHI_KEY> FFQKYPRQEYGKAF-UHFFFAOYSA-N > <FORMULA> CH4NO5P > <MOLECULAR_WEIGHT> 141.0199 > <EXACT_MASS> 140.982708755 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 12 > <JCHEM_AVERAGE_POLARIZABILITY> 9.115059988547511 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (carbamoyloxy)phosphonic acid > <ALOGPS_LOGP> -1.52 > <JCHEM_LOGP> -1.2107563936666663 > <ALOGPS_LOGS> -0.96 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 6.126245825395335 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.1011909792872663 > <JCHEM_POLAR_SURFACE_AREA> 109.85 > <JCHEM_REFRACTIVITY> 22.4801 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.56e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> carbamoyl-phosphate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0x737970c>