Mrv1652309042000212D
16 16 0 0 0 0 999 V2000
2.1434 1.2375 0.0000 C 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
1.4289 0.0000 0.0000 N 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 0.0000 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
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -1.1270 0.0000 O 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 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
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
5 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
12 15 2 0 0 0 0
2 15 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00407
> <DATABASE_NAME>
YMDB
> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CO)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
> <INCHI_KEY>
WHOMFKWHIQZTHY-UHFFFAOYSA-N
> <FORMULA>
C8H12NO6P
> <MOLECULAR_WEIGHT>
249.1577
> <EXACT_MASS>
249.040223633
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
21.726701172777485
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-0.80
> <JCHEM_LOGP>
-3.640999575634358
> <ALOGPS_LOGS>
-1.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.798869153656689
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7391293357611506
> <JCHEM_PKA_STRONGEST_BASIC>
5.554512423881395
> <JCHEM_POLAR_SURFACE_AREA>
120.11000000000001
> <JCHEM_REFRACTIVITY>
54.97820000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyridoxine-5'-phosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00407
> <GENERIC_NAME>
Pyridoxine 5'-phosphate
> <SYNONYMS>
5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridylmethyl dihydrogen phosphate; 5-hydroxy-6-methyl-3,4-Pyridinedimethanol alpha( 3)-(dihydrogen phosphate); Pyridoxine 5-phosphate; Pyridoxine 5'-phosphate; Pyridoxine 5'-phosphic acid; Pyridoxine-5'-phosphate; pyridoxine-5P; pyridoxine-P; pyridoxine-phosphate; Pyridoxol 5-phosphate; Pyridoxyl-5-phosphate
$$$$