Mrv1533005141521502D
18 19 0 0 0 0 999 V2000
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -1.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -3.1745 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.1526 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 -3.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 -4.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6444 -2.9158 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.0034 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
3 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
14 18 1 0 0 0 0
10 18 2 0 0 0 0
M CHG 2 10 1 17 -1
M END
> <DATABASE_ID>
FDB031293
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(C(O)C1O)[N+]1=CC(=CC=C1)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2
> <INCHI_KEY>
PUEDDPCUCPRQNY-UHFFFAOYSA-N
> <FORMULA>
C11H13NO6
> <MOLECULAR_WEIGHT>
255.226
> <EXACT_MASS>
255.074287143
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
24.08055515075849
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate
> <ALOGPS_LOGP>
-1.99
> <JCHEM_LOGP>
-5.313839270138412
> <ALOGPS_LOGS>
-1.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.72231566472464
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.757903592223079
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9841642628693164
> <JCHEM_POLAR_SURFACE_AREA>
113.93
> <JCHEM_REFRACTIVITY>
69.8494
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1λ⁵-pyridin-1-ylium-3-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB031293
> <GENERIC_NAME>
β-D-ribosylnicotinate
$$$$