Mrv1652303062018272D 55 57 0 0 1 0 999 V2000 15.8981 -3.7906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6887 -3.5329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2554 -3.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6576 -4.5983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3073 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8605 -2.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5852 -3.8113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8292 -4.5983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1422 -5.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0943 -3.8216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1423 -4.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6372 -2.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7982 -3.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3412 -5.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2627 -3.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2140 -4.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0463 -2.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3924 -4.1309 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.5710 -4.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3891 -4.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3891 -3.3095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7496 -4.1276 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.7428 -4.9490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7428 -3.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9249 -4.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2104 -4.5400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4960 -4.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -4.5400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0670 -4.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 -4.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -5.3650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0670 -5.7775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4960 -5.7775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4960 -6.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6382 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -7.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -7.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 -6.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -7.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 -7.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 -8.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -7.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -8.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 -7.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7816 -7.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7816 -7.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -7.0150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3526 -7.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2104 -5.3650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9248 -5.7774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9248 -6.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6394 -7.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2105 -7.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 1 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 24 2 0 0 0 0 7 8 1 0 0 0 0 12 15 1 0 0 0 0 26 25 1 6 0 0 0 51 26 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 33 51 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 31 32 1 6 0 0 0 33 34 1 1 0 0 0 34 47 1 0 0 0 0 47 35 1 0 0 0 0 35 49 1 0 0 0 0 49 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 47 48 2 0 0 0 0 49 50 1 6 0 0 0 51 52 1 6 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 M END > <DATABASE_ID> M2MDB000644 > <DATABASE_NAME> M2MDB > <SMILES> CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O > <INCHI_IDENTIFIER> InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 > <INCHI_KEY> TZSJGZGYQDNRRX-MPLCHSTDSA-N > <FORMULA> C31H53N3O19P2 > <MOLECULAR_WEIGHT> 833.7087 > <EXACT_MASS> 833.274849553 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 108 > <JCHEM_AVERAGE_POLARIZABILITY> 80.01643363555456 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]ethanimidic acid > <ALOGPS_LOGP> 0.61 > <JCHEM_LOGP> 0.703567164333333 > <ALOGPS_LOGS> -2.46 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.175931900478704 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.7345710055467292 > <JCHEM_PKA_STRONGEST_BASIC> -3.6573575088071033 > <JCHEM_POLAR_SURFACE_AREA> 333.69000000000005 > <JCHEM_REFRACTIVITY> 184.30540000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 24 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.89e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-3-yl]ethanimidic acid > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB04164 > <GENERIC_NAME> UDP-3-O-(3-Hydroxymyristoyl)-N-acetylglucosamine $$$$