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Showing structure for #
Mrv1652304082023362D 20 20 0 0 0 0 999 V2000 9999.311810000.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9998.597210000.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.882610000.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.7787 9998.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.079110000.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.5699 9998.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.792510000.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.507810000.5633 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10003.095510001.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.221210000.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.920210001.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.692010000.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.024610000.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.2795 9999.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.1045 9999.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10001.359410000.1600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9998.5972 9999.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9995.738710000.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.453310000.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.168110000.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 1 1 6 0 0 0 14 4 1 1 0 0 0 16 5 1 6 0 0 0 15 6 1 1 0 0 0 2 3 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 3 20 1 0 0 0 0 2 17 2 0 0 0 0 M END > <DATABASE_ID> YMDB00001 > <DATABASE_NAME> YMDB > <SMILES> O[C@H]1[C@@H](O)[C@H](NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O > <INCHI_IDENTIFIER> InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1 > <INCHI_KEY> VDXLUNDMVKSKHO-XVFCMESISA-N > <FORMULA> C8H15N2O9P > <MOLECULAR_WEIGHT> 314.1865 > <EXACT_MASS> 314.0515166 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 25.651467502321367 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-formamidoacetamido)oxolan-2-yl]methoxy}phosphonic acid > <ALOGPS_LOGP> -2.28 > <JCHEM_LOGP> -3.867787448666667 > <ALOGPS_LOGS> -1.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 6.251389402211153 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.2263355568590275 > <JCHEM_PKA_STRONGEST_BASIC> -1.5302762200112934 > <JCHEM_POLAR_SURFACE_AREA> 174.64999999999998 > <JCHEM_REFRACTIVITY> 60.248099999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.52e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-formamidoacetamido)oxolan-2-yl]methoxyphosphonic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xac0e7e94>