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

$$$$