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Showing structure for #
Mrv1652308122017462D 27 29 0 0 0 0 999 V2000 9999.2872 9998.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.587510000.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.3025 9999.7108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.017510000.1247 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10002.606310000.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.7325 9999.7108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.430810000.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.705410000.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4505 9999.4456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.0026 9998.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8095 9999.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9998.0645 9999.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.512410000.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.818110000.1240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9998.732010000.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.925110001.1161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.153310000.8433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10000.199910000.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.5325 9999.7200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.7874 9998.9354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.6124 9998.9354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.8673 9999.7200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.0974 9998.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.9178 9998.3547 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10001.8330 9999.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.4019 9997.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.5852 9998.8391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 12 13 1 0 0 0 0 13 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 15 16 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 12 14 1 0 0 0 0 8 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 20 1 1 1 0 0 0 22 2 1 6 0 0 0 19 14 1 6 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 21 23 1 1 0 0 0 M END > <DATABASE_ID> M2MDB000022 > <DATABASE_NAME> M2MDB > <SMILES> NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 > <INCHI_IDENTIFIER> InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 > <INCHI_KEY> WHTCPDAXWFLDIH-KQYNXXCUSA-N > <FORMULA> C10H15N5O10P2 > <MOLECULAR_WEIGHT> 427.2011 > <EXACT_MASS> 427.029414749 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 42 > <JCHEM_AVERAGE_POLARIZABILITY> 34.284901391907525 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid > <ALOGPS_LOGP> -1.63 > <JCHEM_LOGP> -4.800569399208871 > <ALOGPS_LOGS> -2.11 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 1.3803079575190602 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.7047720713348022 > <JCHEM_PKA_STRONGEST_BASIC> 3.9159304731893356 > <JCHEM_POLAR_SURFACE_AREA> 232.59999999999994 > <JCHEM_REFRACTIVITY> 84.94139999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.33e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> adenosine 3',5'-bisphosphate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0x9a02b648>