1.0
2011-09-21 00:40:46 UTC
2015-07-21 06:58:01 UTC
FDB024161
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate is an intermediate in vitamin B6 metabolism(KEGG ID C04604). It is the third to last step in the synthesis of succinate semialdehyde, which is an intermediate in butanoate metabolism. 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate is generated from 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate and is then converted to 3-hydroxy-2-methylpyridine-5-carboxylate. [HMDB]
3-Hydroxy-2-methylpyridine-4,5-dicarboxylic acid
C8H7NO5
197.1449
197.032422339
5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
CC1=NC=C(C(O)=O)C(C(O)=O)=C1O
InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)
LVJJEIJOKPHQOU-UHFFFAOYSA-N
belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
Pyridinecarboxylic acids
Organic compounds
Organoheterocyclic compounds
Pyridines and derivatives
Pyridinecarboxylic acids and derivatives
Aromatic heteromonocyclic compounds
Azacyclic compounds
Carboxylic acids
Dicarboxylic acids and derivatives
Heteroaromatic compounds
Hydrocarbon derivatives
Hydroxypyridines
Methylpyridines
Organic oxides
Organonitrogen compounds
Organooxygen compounds
Organopnictogen compounds
Vinylogous acids
Aromatic heteromonocyclic compound
Azacycle
Carboxylic acid
Carboxylic acid derivative
Dicarboxylic acid or derivatives
Heteroaromatic compound
Hydrocarbon derivative
Hydroxypyridine
Methylpyridine
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Pyridine carboxylic acid
Vinylogous acid
methylpyridines
monohydroxypyridine
Solid
logp
0.37
logs
-1.74
solubility
3.58e+00 g/l
logp
0.32
pka_strongest_acidic
3.61
pka_strongest_basic
2.12
iupac
5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
average_mass
197.1449
mono_mass
197.032422339
smiles
CC1=NC=C(C(O)=O)C(C(O)=O)=C1O
formula
C8H7NO5
inchi
InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)
inchikey
LVJJEIJOKPHQOU-UHFFFAOYSA-N
polar_surface_area
107.72
refractivity
44.99
polarizability
17.34
rotatable_bond_count
2
acceptor_count
6
donor_count
3
physiological_charge
-2
formal_charge
0
Vitamin B6 Metabolism
SMP00017
map00750
Specdb::CMs
19492
Specdb::CMs
39149
Specdb::CMs
163139
Specdb::MsIr
2453
Specdb::MsIr
2454
Specdb::MsIr
2455
Specdb::MsMs
309340
Specdb::MsMs
309341
Specdb::MsMs
309342
Specdb::MsMs
353749
Specdb::MsMs
353750
Specdb::MsMs
353751
Specdb::MsMs
2756686
Specdb::MsMs
2756687
Specdb::MsMs
2756688
Specdb::MsMs
2948697
Specdb::MsMs
2948698
Specdb::MsMs
2948699
Specdb::NmrOneD
92152
Specdb::NmrOneD
92153
Specdb::NmrOneD
92154
Specdb::NmrOneD
92155
Specdb::NmrOneD
92156
Specdb::NmrOneD
92157
Specdb::NmrOneD
92158
Specdb::NmrOneD
92159
Specdb::NmrOneD
92160
Specdb::NmrOneD
92161
Specdb::NmrOneD
92162
Specdb::NmrOneD
92163
Specdb::NmrOneD
92164
Specdb::NmrOneD
92165
Specdb::NmrOneD
92166
Specdb::NmrOneD
92167
Specdb::NmrOneD
92168
Specdb::NmrOneD
92169
Specdb::NmrOneD
92170
Specdb::NmrOneD
92171
HMDB06955
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823