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Showing structure for #
Mrv1652308122017322D 26 28 0 0 0 0 999 V2000 9998.3952 9998.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.1833 9998.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.6909 9999.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.4069 9999.4715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10002.1209 9999.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.8348 9999.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.5487 9999.8850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10004.2647 9999.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.9807 9999.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10004.2647 9998.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.548710000.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9999.3068 9999.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.8943 9998.6962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.7193 9998.6962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.9742 9999.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9995.8129 9999.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.5580 9999.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9996.1101 9998.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.9171 9998.7691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.1720 9999.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.619910000.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.9257 9999.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9997.839510000.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.032610000.8812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9998.6401 9999.4766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9995.260910000.6084 0.0000 N 0 0 0 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 6 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 13 1 1 1 0 0 0 14 2 1 1 0 0 0 13 14 1 0 0 0 0 15 3 1 6 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 20 21 2 0 0 0 0 21 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 20 22 1 0 0 0 0 16 26 1 0 0 0 0 12 25 1 0 0 0 0 25 13 1 0 0 0 0 25 22 1 6 0 0 0 M END > <DATABASE_ID> YMDB00198 > <DATABASE_NAME> YMDB > <SMILES> N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 > <INCHI_KEY> ZJUKTBDSGOFHSH-WFMPWKQPSA-N > <FORMULA> C14H20N6O5S > <MOLECULAR_WEIGHT> 384.411 > <EXACT_MASS> 384.12158847 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 46 > <JCHEM_AVERAGE_POLARIZABILITY> 38.405820699013795 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid > <ALOGPS_LOGP> -2.37 > <JCHEM_LOGP> -4.023439604751099 > <ALOGPS_LOGS> -1.97 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.472280035523099 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8086867060766885 > <JCHEM_PKA_STRONGEST_BASIC> 9.501849806722712 > <JCHEM_POLAR_SURFACE_AREA> 182.63000000000005 > <JCHEM_REFRACTIVITY> 92.7235 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.08e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> S-adenosyl-L-homocysteine > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xacd2dbb8>