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Showing structure for FDB022390 (D-Fructose 2,6-bisphosphate)
Mrv1652307232018072D 20 20 0 0 0 0 999 V2000 10001.8007 9999.4606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.5163 9999.8712 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10002.103310000.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.2318 9999.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.927210000.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.700610000.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.700610001.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.2346 9998.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9999.4489 9998.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9998.938110000.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.225410000.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.512810000.5365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9997.924710001.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.798110000.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.100910001.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.323410000.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.990810000.1341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10000.7359 9999.3495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.9109 9999.3495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9999.656010000.1341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 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 17 1 1 1 0 0 0 17 6 1 0 0 0 0 18 8 1 1 0 0 0 19 9 1 6 0 0 0 20 10 1 1 0 0 0 M END > <DATABASE_ID> FDB022390 > <DATABASE_NAME> foodb > <SMILES> OC[C@@]1(OP(O)(O)=O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 > <INCHI_KEY> YXWOAJXNVLXPMU-ZXXMMSQZSA-N > <FORMULA> C6H14O12P2 > <MOLECULAR_WEIGHT> 340.1157 > <EXACT_MASS> 339.996048936 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 34 > <JCHEM_AVERAGE_POLARIZABILITY> 25.243417387291053 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid > <ALOGPS_LOGP> -1.50 > <JCHEM_LOGP> -3.0051313806666666 > <ALOGPS_LOGS> -1.33 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 1.3703815262407373 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.6839676218192321 > <JCHEM_PKA_STRONGEST_BASIC> -3.4678657648404636 > <JCHEM_POLAR_SURFACE_AREA> 203.43999999999997 > <JCHEM_REFRACTIVITY> 58.1066 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.58e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> fructose-2,6-diphosphate > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB022390 (D-Fructose 2,6-bisphosphate)