1.0
2020-04-20 20:17:03 UTC
2020-04-21 18:03:45 UTC
FDB112383
Folinic acid
C20H23N7O7
473.4393
473.165896125
(2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
(2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1
VVIAGPKUTFNRDU-STQMWFEESA-N
belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.
Tetrahydrofolic acids
Organic compounds
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Aromatic heteropolycyclic compounds
Amino acids
Aminobenzamides
Aminopyrimidines and derivatives
Aniline and substituted anilines
Azacyclic compounds
Benzoyl derivatives
Carbonyl compounds
Carboxylic acids
Dicarboxylic acids and derivatives
Glutamic acid and derivatives
Heteroaromatic compounds
Hippuric acids
Hydrocarbon derivatives
N-acyl-alpha amino acids
Organic oxides
Organopnictogen compounds
Phenylalkylamines
Primary amines
Pyrimidones
Secondary alkylarylamines
Secondary carboxylic acid amides
Tertiary carboxylic acid amides
Vinylogous amides
Alpha-amino acid or derivatives
Amine
Amino acid
Amino acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Aminopyrimidine
Aniline or substituted anilines
Aromatic heteropolycyclic compound
Azacycle
Benzamide
Benzenoid
Benzoic acid or derivatives
Benzoyl
Carbonyl group
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Dicarboxylic acid or derivatives
Glutamic acid or derivatives
Heteroaromatic compound
Hippuric acid
Hippuric acid or derivatives
Hydrocarbon derivative
Monocyclic benzene moiety
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Phenylalkylamine
Primary amine
Pyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Secondary amine
Secondary carboxylic acid amide
Tertiary carboxylic acid amide
Tetrahydrofolic acid
Vinylogous amide
5-formyltetrahydrofolic acid
logp
-1.06
logs
-3.20
solubility
3.00e-01 g/l
logp
-2.7
pka_strongest_acidic
3.47
pka_strongest_basic
2.81
iupac
(2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid
average_mass
473.4393
mono_mass
473.165896125
smiles
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1
formula
C20H23N7O7
inchi
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1
inchikey
VVIAGPKUTFNRDU-STQMWFEESA-N
polar_surface_area
215.55
refractivity
126.46
polarizability
46.34
rotatable_bond_count
9
acceptor_count
12
donor_count
7
physiological_charge
-2
formal_charge
0
Specdb::CMs
154026
Specdb::MsMs
95103
Specdb::MsMs
95104
Specdb::MsMs
95105
Specdb::MsMs
159288
Specdb::MsMs
159289
Specdb::MsMs
159290
Specdb::MsMs
2807135
Specdb::MsMs
2807136
Specdb::MsMs
2807137
Specdb::MsMs
2898627
Specdb::MsMs
2898628
Specdb::MsMs
2898629
Specdb::NmrOneD
9602
Specdb::NmrOneD
9603
Specdb::NmrOneD
9604
Specdb::NmrOneD
9605
Specdb::NmrOneD
9606
Specdb::NmrOneD
9607
Specdb::NmrOneD
9608
Specdb::NmrOneD
9609
Specdb::NmrOneD
9610
Specdb::NmrOneD
9611
Specdb::NmrOneD
9612
Specdb::NmrOneD
9613
Specdb::NmrOneD
9614
Specdb::NmrOneD
9615
Specdb::NmrOneD
9616
Specdb::NmrOneD
9617
Specdb::NmrOneD
9618
Specdb::NmrOneD
9619
Specdb::NmrOneD
9620
Specdb::NmrOneD
9621
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