Mrv0541 07301213422D          

 62 64  0  0  0  0            999 V2000
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    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4308   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0418   -8.8295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.7597   -8.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5802   -8.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2748   -8.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7362   -7.7701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6217   -9.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3774   -9.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5927   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4177   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9887   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1637   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6204   -6.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6521   -8.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9025   -8.4695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4362   -8.2002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 13 12  2  0  0  0  0
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 19 16  1  1  0  0  0
 20 12  1  0  0  0  0
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 51 45  1  0  0  0  0
 51 50  1  0  0  0  0
 52 43  1  0  0  0  0
 52 44  2  0  0  0  0
 52 49  1  0  0  0  0
 52 50  1  0  0  0  0
 17 53  1  6  0  0  0
 18 54  1  6  0  0  0
 19 55  1  6  0  0  0
 22 56  1  1  0  0  0
 23 57  1  1  0  0  0
 24 58  1  1  0  0  0
 25 59  1  1  0  0  0
 26 60  1  6  0  0  0
 27 61  1  6  0  0  0
 28 62  1  1  0  0  0
M  CHG  1  35  -1
M  END
> <DATABASE_ID>
M2MDB001696

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@]1([H])[C@@]([H])(N)[C@@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC([O-])=NC3=O)[C@]([H])(O)[C@]2([H])O)O[C@]([H])(CO)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-1/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1

> <INCHI_KEY>
ZFPNNOXCEDQJQS-SSVOXRMNSA-M

> <FORMULA>
C29H50N3O18P2

> <MOLECULAR_WEIGHT>
790.6641

> <EXACT_MASS>
790.256459835

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
75.93970468831516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-1.1386886310025335

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.148549807075473

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7198793192257793

> <JCHEM_PKA_STRONGEST_BASIC>
8.466845397719524

> <JCHEM_POLAR_SURFACE_AREA>
329.95000000000005

> <JCHEM_REFRACTIVITY>
184.89020000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)-4-{[(3R)-3-hydroxytetradecanoyl]oxy}oxan-2-yl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21292

> <GENERIC_NAME>
UDP-3-O-(3-Hydroxytetradecanoyl)-D-glucosamine

$$$$