Mrv1652309042000132D
18 19 0 0 1 0 999 V2000
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6674 -2.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -2.1349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4125 -2.9195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4125 -2.9195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4521 -1.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -3.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 -3.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 -4.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 1 1 0 0 0 0
4 3 2 0 0 0 0
7 4 1 1 0 0 0
4 5 1 0 0 0 0
6 2 1 0 0 0 0
5 6 2 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 8 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 6 0 0 0
10 14 1 1 0 0 0
10 11 1 0 0 0 0
11 13 1 6 0 0 0
14 15 1 0 0 0 0
17 16 2 0 0 0 0
17 18 1 0 0 0 0
M CHG 1 4 1
M END
> <DATABASE_ID>
BMDB0000855
> <DATABASE_NAME>
bmdb
> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1
> <INCHI_KEY>
JLEBZPBDRKPWTD-TURQNECASA-O
> <FORMULA>
C11H15N2O5
> <MOLECULAR_WEIGHT>
255.2472
> <EXACT_MASS>
255.0980966
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
24.829741468645594
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1lambda5-pyridin-1-ylium
> <ALOGPS_LOGP>
-2.27
> <JCHEM_LOGP>
-6.120781883805078
> <ALOGPS_LOGS>
-1.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.990744651010578
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.390918005504384
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6264200820796249
> <JCHEM_POLAR_SURFACE_AREA>
116.89
> <JCHEM_REFRACTIVITY>
60.83450000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.45e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1lambda5-pyridin-1-ylium
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0000855
> <GENERIC_NAME>
Nicotinamide riboside
> <SYNONYMS>
1-(beta-D-Ribofuranosyl)nicotinamide; 1-b-D-ribosyl-3-Pyridinecarboxamide; 1-beta-D-ribosyl-3-Pyridinecarboxamide; 1-beta-delta-ribosyl-3-Pyridinecarboxamide; 3-(aminocarbonyl)-1-beta-D-ribofuranosyl-Pyridinium; 3-(aminocarbonyl)-1-beta-delta-ribofuranosyl-Pyridinium; N-Ribosylnicotinamide; Nicotinamide ribonucleoside; Nicotinamide ribose; Nicotinamide riboside; nicotinamide-beta-riboside; Ribosylnicotinamide
$$$$