114
Mrv1652309042000232D
16 16 0 0 0 0 999 V2000
6.3799 0.2063 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7925 -0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9674 0.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 7 2 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
6 16 2 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00363
> <DATABASE_NAME>
YMDB
> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(C=O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
> <INCHI_KEY>
NGVDGCNFYWLIFO-UHFFFAOYSA-N
> <FORMULA>
C8H10NO6P
> <MOLECULAR_WEIGHT>
247.1419
> <EXACT_MASS>
247.024573569
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
20.898887181263255
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy]phosphonic acid
> <ALOGPS_LOGP>
-0.55
> <JCHEM_LOGP>
-2.0856087036128135
> <ALOGPS_LOGS>
-1.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.691277029499376
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.680298610655746
> <JCHEM_PKA_STRONGEST_BASIC>
4.109012435085948
> <JCHEM_POLAR_SURFACE_AREA>
116.95
> <JCHEM_REFRACTIVITY>
54.746300000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.70e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyridoxal phosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00363
> <GENERIC_NAME>
Pyridoxal 5'-phosphate
> <SYNONYMS>
Apolon B6; Biosechs; Codecarboxylase; Coenzyme B6; Hairoxal; Hexermin-P; Hi-Pyridoxin; Hiadelon; Himitan; PAL-P; Phosphopyridoxal; Phosphopyridoxal coenzyme; Pidopidon; Piodel; PLP; Pydoxal; Pyridoxal 5-phosphate; Pyridoxal 5'-phosphate; Pyridoxal 5'-phosphic acid; Pyridoxal P; Pyridoxal phosphate; Pyridoxal-P; Pyridoxyl phosphate; Pyromijin; Sechvitan; Vitahexin-P; Vitazechs
$$$$