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Showing structure for #
Mrv1652305152017282D 29 30 0 0 0 0 999 V2000 9998.077710001.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.866110001.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.331210000.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.859510001.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.045510000.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.757710000.0543 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9995.4309 9998.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.3481 9999.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.1715 9999.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.572610000.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.858210000.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.143610000.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.1436 9999.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.8581 9998.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.5726 9999.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.9545 9999.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.287110000.4564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9998.542010001.2410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.367010001.2410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.621910000.4564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10002.472010000.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.186210000.0531 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10002.7755 9999.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.6012 9999.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.902610000.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.616910000.0532 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10005.333210000.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.2061 9999.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10005.0319 9999.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 10 11 1 0 0 0 0 15 10 1 0 0 0 0 11 4 2 0 0 0 0 13 7 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 18 1 1 6 0 0 0 17 10 1 1 0 0 0 19 2 1 6 0 0 0 20 3 1 1 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 22 25 1 0 0 0 0 6 21 1 0 0 0 0 M END > <DATABASE_ID> YMDB00326 > <DATABASE_NAME> YMDB > <SMILES> O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O > <INCHI_IDENTIFIER> InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 > <INCHI_KEY> PGAVKCOVUIYSFO-XVFCMESISA-N > <FORMULA> C9H15N2O15P3 > <MOLECULAR_WEIGHT> 484.1411 > <EXACT_MASS> 483.968527356 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 44 > <JCHEM_AVERAGE_POLARIZABILITY> 35.37877246027401 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> ({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid > <ALOGPS_LOGP> -0.07 > <JCHEM_LOGP> -3.3824051309999996 > <ALOGPS_LOGS> -1.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 2.5314754518123546 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.8952816790642988 > <JCHEM_PKA_STRONGEST_BASIC> -3.6645433628436077 > <JCHEM_POLAR_SURFACE_AREA> 258.91999999999996 > <JCHEM_REFRACTIVITY> 85.18429999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.37e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> uridine 5'-triphosphoric acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xa933b644>