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Showing structure for FDB022325 (Uridine diphosphate glucuronic acid)
Mrv1652305122020552D 37 39 0 0 0 0 999 V2000 9996.7322 9997.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.5234 9997.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.0311 9999.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.5531 9998.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.7456 9999.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.4604 9999.6859 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9994.122310000.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.3740 9999.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.047910000.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.872910000.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.2856 9999.6880 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10003.0012 9999.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.873110000.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.698110000.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.4284 9998.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.428410001.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.8576 9999.2765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10005.144010002.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.712810002.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10005.857610000.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.6453 9999.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.9779 9999.2833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9997.2328 9998.4987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.0578 9998.4987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.3127 9999.2833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10004.429110000.9259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10003.714610000.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.7146 9999.6883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10004.4291 9999.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10005.1436 9999.6883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10005.143610000.5134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9995.551810000.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.837310000.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994.8373 9999.6862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9995.5518 9999.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.2663 9999.6862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.266310000.5113 0.0000 C 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 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 37 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 35 4 2 0 0 0 0 33 7 2 0 0 0 0 23 1 1 1 0 0 0 22 36 1 6 0 0 0 24 2 1 1 0 0 0 25 3 1 6 0 0 0 28 12 1 1 0 0 0 29 15 1 1 0 0 0 26 16 1 6 0 0 0 30 17 1 6 0 0 0 31 20 1 1 0 0 0 M END > <DATABASE_ID> FDB022325 > <DATABASE_NAME> foodb > <SMILES> O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O > <INCHI_IDENTIFIER> InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 > <INCHI_KEY> HDYANYHVCAPMJV-LXQIFKJMSA-N > <FORMULA> C15H22N2O18P2 > <MOLECULAR_WEIGHT> 580.2853 > <EXACT_MASS> 580.034284934 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 59 > <JCHEM_AVERAGE_POLARIZABILITY> 45.327918968046085 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-6-({[({[(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)-3,4,5-trihydroxyoxane-2-carboxylic acid > <ALOGPS_LOGP> -1.21 > <JCHEM_LOGP> -4.676333540666667 > <ALOGPS_LOGS> -1.51 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 2.9123372974564385 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.716401031397627 > <JCHEM_PKA_STRONGEST_BASIC> -3.73201272403137 > <JCHEM_POLAR_SURFACE_AREA> 308.60999999999996 > <JCHEM_REFRACTIVITY> 106.32319999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.81e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> udp-α-D-glucuronic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB022325 (Uridine diphosphate glucuronic acid)