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Showing structure for #
Mrv1652307092018372D 27 29 0 0 1 0 999 V2000 9998.7501 9998.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.5401 9998.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.0475 9999.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.7612 9999.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.4749 9999.9095 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10003.1989 9999.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.064410000.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.889510000.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.9126 9999.9217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10004.325110000.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.500110000.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.6263 9999.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.6616 9999.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.2491 9998.7205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.0741 9998.7205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.3290 9999.5051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9996.4939 9998.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.167710000.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.962810000.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.1606 9999.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5306 9999.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.592810000.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.9262 9999.1642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.2962 9998.7582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.356510000.8727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9998.2753 9999.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9999.0002 9999.5104 0.0000 C 0 0 2 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 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 16 1 0 0 0 0 14 1 1 1 0 0 0 15 2 1 1 0 0 0 16 3 1 6 0 0 0 17 24 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 18 25 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 27 26 1 6 0 0 0 27 14 1 0 0 0 0 13 27 1 0 0 0 0 M END > <DATABASE_ID> M2MDB000222 > <DATABASE_NAME> M2MDB > <SMILES> NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1 > <INCHI_KEY> IRLPACMLTUPBCL-KQYNXXCUSA-N > <FORMULA> C10H14N5O10PS > <MOLECULAR_WEIGHT> 427.284 > <EXACT_MASS> 427.019898895 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 41 > <JCHEM_AVERAGE_POLARIZABILITY> 35.06803193134003 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <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]sulfonic acid > <ALOGPS_LOGP> -1.64 > <JCHEM_LOGP> -5.56531027203623 > <ALOGPS_LOGS> -2.11 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 2.6138084060306217 > <JCHEM_PKA_STRONGEST_ACIDIC> -2.3443566047904136 > <JCHEM_PKA_STRONGEST_BASIC> 3.9432165992164756 > <JCHEM_POLAR_SURFACE_AREA> 229.43999999999994 > <JCHEM_REFRACTIVITY> 84.06029999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.29e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> adenosine phosphosulfate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0x8f346090>