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Showing structure for #
Mrv1652306262017552D 14 13 0 0 0 0 999 V2000 9979.8578 9977.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9979.1447 9978.2267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9980.5729 9978.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9978.4295 9977.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9979.5569 9978.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9978.7325 9978.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9981.2860 9977.8154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9980.5729 9979.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9977.7153 9978.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9977.0007 9977.8154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9976.2865 9978.2267 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9976.6980 9978.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9975.5680 9977.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9975.8730 9978.9435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > <DATABASE_ID> YMDB00181 > <DATABASE_NAME> YMDB > <SMILES> C[C@@](O)(CCOP(O)(O)=O)CC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/t6-/m1/s1 > <INCHI_KEY> OKZYCXHTTZZYSK-ZCFIWIBFSA-N > <FORMULA> C6H13O7P > <MOLECULAR_WEIGHT> 228.137 > <EXACT_MASS> 228.039889282 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 27 > <JCHEM_AVERAGE_POLARIZABILITY> 19.23312112151381 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid > <ALOGPS_LOGP> -2.18 > <JCHEM_LOGP> -1.2169455899999997 > <ALOGPS_LOGS> -1.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 4.266040498026587 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.710901289606094 > <JCHEM_PKA_STRONGEST_BASIC> -2.9236237745946774 > <JCHEM_POLAR_SURFACE_AREA> 124.29000000000002 > <JCHEM_REFRACTIVITY> 45.384299999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.99e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> mevalonate-5-phosphate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for #<Compound:0xb12b4920>