Mrv0541 02231218562D          

 22 23  0  0  1  0            999 V2000
   15.2282   -4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4208   -4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4372   -5.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0313   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356   -4.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8223   -3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7133   -4.7315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9477   -5.5225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7724   -5.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0477   -4.7664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0150   -2.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8388   -4.5321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4454   -6.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2396   -6.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8060   -2.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2831   -2.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322   -4.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2300   -3.0942    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7853   -3.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3932   -4.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076   -3.3695    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.4166   -2.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  7  5  1  1  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
 10 20  1  0  0  0  0
 10 12  1  1  0  0  0
 11 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 22 11  2  0  0  0  0
M  CHG  2  12   1  18  -1
M  END
> <DATABASE_ID>
YMDB00193

> <DATABASE_NAME>
YMDB

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)([O-])=O)[N+]1=CC=CC(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-3,6-10,13-14H,4-5H2,(H2-,15,16,17,18,19)/t6?,7-,8-,9-,10-/m1/s1

> <INCHI_KEY>
OGCWVIVNTBZPBW-BHRXDNSCSA-N

> <FORMULA>
C11H16NO9P

> <MOLECULAR_WEIGHT>
337.2198

> <EXACT_MASS>
337.056267627

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.692880556852675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carboxy-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dihydro-1λ⁵-pyridin-1-ylium

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-5.521236776138411

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.079195997844857

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2125065696226747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731629293503155

> <JCHEM_POLAR_SURFACE_AREA>
159.58999999999997

> <JCHEM_REFRACTIVITY>
80.90999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carboxy-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dihydro-1λ⁵-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00193

> <GENERIC_NAME>
Nicotinic acid mononucleotide

> <SYNONYMS>
3-carboxy-1-(5-O-phosphono-b-D-ribofuranosyl)-Pyridinium inner salt; 3-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)-Pyridinium inner salt; 3-carboxy-1-(5-O-phosphono-beta-delta-ribofuranosyl)-Pyridinium inner salt; 3-Carboxy-1-beta-D-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt; 3-Carboxy-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-phosphate inner salt; 3-Pyridinecarboxylic acid mononucleotide; Beta-nicotinate D-ribonucleotide; beta-Nicotinic acid mononucleotide; Deamido nicotinamide ribonucleotide; deamido-nicotinamide mononucleotide; Deamido-NMN; NaMN; Nicotinate D-ribonucleoside; Nicotinate D-ribonucleotide; Nicotinate mononucleotide; nicotinate nucleotide; nicotinate ribonucleotide; nicotinate-D-ribonucleotide; nicotinate-delta-ribonucleotide; Nicotinic acid mononucleotide; Nicotinic acid ribonucleotide; Nicotinic acid ribotide; Nicotinic mononucleotide

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