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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
Mrv1652309182018362D 31 33 0 0 0 0 999 V2000 10001.0181 9999.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.5107 9998.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.7317 9999.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.4453 9999.9193 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10003.1672 9999.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.034910000.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.859910000.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.8829 9999.9315 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10003.468310000.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.293310000.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.632310000.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.2198 9998.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.0448 9998.7306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.2997 9999.5152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9996.138710000.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.8838 9999.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.4359 9998.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.2429 9998.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.4978 9999.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.945710000.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.2515 9999.9235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9998.165310000.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.358410000.9156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.586710000.6427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9998.9659 9999.5109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9998.7351 9998.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.5944 9999.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10005.3101 9999.9315 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10004.895610000.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10006.0217 9999.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10005.720610000.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 14 1 1 6 0 0 0 13 2 1 1 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 22 23 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 19 21 1 0 0 0 0 15 24 1 0 0 0 0 25 21 1 6 0 0 0 25 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 8 27 1 0 0 0 0 M END > <DATABASE_ID> M2MDB000148 > <DATABASE_NAME> M2MDB > <SMILES> NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 > <INCHI_KEY> ZKHQWZAMYRWXGA-KQYNXXCUSA-N > <FORMULA> C10H16N5O13P3 > <MOLECULAR_WEIGHT> 507.181 > <EXACT_MASS> 506.995745159 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 47 > <JCHEM_AVERAGE_POLARIZABILITY> 38.917323034745216 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> ({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid > <ALOGPS_LOGP> -0.84 > <JCHEM_LOGP> -5.8040500921722185 > <ALOGPS_LOGS> -2.05 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 2.514544315172339 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.895367248482958 > <JCHEM_PKA_STRONGEST_BASIC> 4.0142158810282655 > <JCHEM_POLAR_SURFACE_AREA> 279.13 > <JCHEM_REFRACTIVITY> 95.81429999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.49e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> adenosine triphosphate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xb35a7180>