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Showing structure for FDB023215 (Neuroprotectin D1)
Mrv0541 02251206052D 28 27 0 0 1 0 999 V2000 11.1375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6625 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 -2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 4 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 17 16 1 4 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 19 1 4 0 0 0 20 21 2 0 0 0 0 21 22 1 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 24 26 2 0 0 0 0 6 27 1 6 0 0 0 14 28 1 1 0 0 0 M END > <DATABASE_ID> FDB023215 > <DATABASE_NAME> foodb > <SMILES> [H][C@](O)(CC=CCC)C=C\C=C\C=C\[C@]([H])(O)CC=CCC=CCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5?,9-8+,10-3?,11-6?,17-12?,18-13+/t20-,21+/m0/s1 > <INCHI_KEY> CRDZYJSQHCXHEG-DTDCIGLFSA-N > <FORMULA> C22H32O4 > <MOLECULAR_WEIGHT> 360.4871 > <EXACT_MASS> 360.230059512 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 43.79159114468093 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (10R,11E,13E,17S)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid > <ALOGPS_LOGP> 4.95 > <JCHEM_LOGP> 4.290842693666667 > <ALOGPS_LOGS> -4.72 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 17.720813880416213 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.815640074612506 > <JCHEM_PKA_STRONGEST_BASIC> -1.3076848340144305 > <JCHEM_POLAR_SURFACE_AREA> 77.75999999999999 > <JCHEM_REFRACTIVITY> 114.4202 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.93e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (10R,11E,13E,17S)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB023215 (Neuroprotectin D1)
