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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
Mrv1652305012019262D 24 26 0 0 0 0 999 V2000 9999.8098 9998.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.1105 9999.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.6018 9998.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.8259 9999.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.5434 9999.8848 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10003.129910000.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.2588 9999.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.956910000.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.7231 9999.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.3106 9998.6947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10001.1356 9998.6947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.3905 9999.4793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.447410000.8803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9999.3406 9999.8883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9999.254310000.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.674710000.6086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.2698 9997.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.2279 9999.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.9729 9999.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.5250 9998.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.3320 9998.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9998.5870 9999.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.034910000.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.0551 9999.4758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 9 12 1 0 0 0 0 10 1 1 1 0 0 0 12 2 1 6 0 0 0 11 3 1 1 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 18 23 1 0 0 0 0 22 23 2 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 21 22 1 0 0 0 0 16 18 2 0 0 0 0 20 17 2 0 0 0 0 13 23 1 0 0 0 0 22 14 1 0 0 0 0 24 14 1 6 0 0 0 24 10 1 0 0 0 0 9 24 1 0 0 0 0 M END > <DATABASE_ID> M2MDB000419 > <DATABASE_NAME> M2MDB > <SMILES> O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1NC(=O)NC2=O > <INCHI_IDENTIFIER> InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 > <INCHI_KEY> DCTLYFZHFGENCW-UUOKFMHZSA-N > <FORMULA> C10H13N4O9P > <MOLECULAR_WEIGHT> 364.2054 > <EXACT_MASS> 364.042014546 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 37 > <JCHEM_AVERAGE_POLARIZABILITY> 29.985224417890663 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3S,4R,5R)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid > <ALOGPS_LOGP> -1.95 > <JCHEM_LOGP> -2.178401021903641 > <ALOGPS_LOGS> -2.17 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 6.249797574142393 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.2561237815860213 > <JCHEM_PKA_STRONGEST_BASIC> 0.06851150749800639 > <JCHEM_POLAR_SURFACE_AREA> 192.46999999999997 > <JCHEM_REFRACTIVITY> 73.08139999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.49e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> xanthosine monophosphate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xad958eb0>