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A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules

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Data Available for These Standard Substances

Disclaimer:

The information in this Metabolomics database is available to the NMR community free of charge. It is still under development and is not free from errors. If you come across any questionable data, please contact us and let us know which compound or compounds require our attention.

Search for molecules by Synonym, IUPAC name, Standard Chemical Formula*, SMILES string, database ID, or InChI string:
     
You can generate a SMILES or InChI string with the NCBI molecular editing tool

Go to molecules beginning with:

A   B   C   D   E   M   E   F   G   H   I   J   K   L   M   N   O   P   Q   R   S   T   U   V   X   

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A

Acetaldehyde oxime mixture of syn and anti 4-Acetamidobutyric acid Acetic acid
Dihydroxyacetone Acetophenone acetosyringone
acetovanillone N-Acetyl-L-alanine N-Acetyl-L-Glutamine
Acetyl phosphate 5-Acetylamido-2-chloroaniline 5-(Acetylamino)-2-nitrobenzoic acid
(+-)-Acetylcarnitine Acetylcholine Acetylcholine perchlorate
Acetylenedicarboxylic acid N-Acetyl-L-glutamic acid n-acetylglycine
Nepsilon-Acetyl-L-lysine N-Acetylneuraminic acid N-acetyl-D-Phenyl alanine
N-acetyl-L-aspartic acid Acetyl-L-carnitine Acrylamide
N-(2-Acetamido)iminodiacetic acid Adenine Adenosine
Adenosine-3'-monophosphate S-Adenosyl-L-homocysteine s-(5'-Adenosyl)-L-methionine
Adipic acid Adonitol ADP
adrenosterone Agmatine Alanine
L-Alanine D-Alanine beta-Alanine
Ala-Ala Allantoin D-Allose
5-alpha-cholestan-3-one 11-alpha-hydroxyprogesterone 17-alpha-hydroxyprogesterone
alpha-Ketoglutaric acid alpha-pinene-oxide 5-alpha-pregnane-3,20-dione(allo)
alpha-((Methylamino)methyl)benzyl alcohol 2-Amino-5-ethyl-1,3,4-thiadiazole (1-Amino-1-phenylmethyl)phosphonic acid
2-Amino-1-phenylethanol DL-2-Aminoadipic acid 4-Aminoantipyrine
4-Aminobenzoic acid Methyl 4-aminobutyrate gamma-Aminobutyric acid
DL-2-Aminobutyric acid 2-Aminoethyl dihydrogen phosphate 4-(2-Aminoethyl)morpholine
2-Aminoethylphosphonic acid 6-Aminohexanoic acid 6-aminopenicillanic acid
2-Aminophenol 4-Aminophenol 1-amino-2-propanol
AMP Amygdalin androsterone
1,6-anhydro-beta-d-glucose p-Anisic_acid Anthranilic acid
L-(+)-Arabinose L-(-) Arabitol arbutin
L-Arginine L-Arginine L-Glutamate L-Ascorbate
L-Asparagine D-Aspartate L-Aspartic acid
ATP

B

Barbituric acid Benzoate 4-Hydroxy-benzoic acid
Benzonitrile Benzyl alcohol Betaine
Betaine aldehyde (+)-Biotin biphenyl
biuret butanol 3-Hydroxybutyrate
Butyric acid

C

Cadaverine Caffeine cyclic AMP
L-Canavanine epsilon-caprolactam N-carbamyl-L-glutamic acid
D-Carnitine L(-)-Carnitine L-Carnosine
(R)-(-)-Carvone CDP D-Cellobiose
Chloroacetic Acid 4-chloroacetophenone cis-3-chloroacrylic acid
2-Chlorobenzoic acid 4-Chlorobenzoic acid 4-Chlorocatechol
2-chloroethanol Chlorogenic acid chlorohydroquinone
4-Chlorophenol 4-Chlorophenylacetate cholecalciferol
5-alpha-cholestan-3-beta-ol (+)-4-cholesten-3-one cholesteryl palmitate
Choline Chorismic acid 4-Hydroxycinnamic acid
trans-3-Hydroxycinnamic acid trans-Cinnamic acid Citraconic acid
R-(-)-Citramalic acid Citrate D-Citrulline
L-Citrulline CoA coniferaldehyde
coniferin coniferyl alcohol cortexolone
(-)-cotinine p-coumaraldehyde p-coumaric acid
Coumarin p-coumaryl alcohol Creatine
Creatine phosphate Creatinine m-Cresol
o-Cresol p-Cresol CTP
cuminaldehyde Cyanuric acid cyclohexane
cyclohexanecarboxylic acid cis-1,2-cyclohexanediol 1,4-cyclohexanedione
Cyclohexanol Cyclohexanone Cyclohexylamine
p-cymene L-Cystathionine Cysteamine
L-Cysteic acid L-Cysteine L-Cystine
Cytidine Cytidine-5'-monophosphate Cytosine

D

dADP dAMP decanoic acid
2'-Deoxycytidine 2'-Deoxyguanosine 2'-Deoxyguanosine 5'-triphosphate
2'-Deoxyuridine d-desthiobiotin DL-alpha,epsilon-Diaminopimelic acid
1,3-Diaminopropane dibenzofuran 4,4-dichlorobenzophenone
3,5-dichlorocatechol 1,2-dichloroethane diethanolamine
Diethyl oxalacetate (1R,2R,4R)-dihydrocarveol dihydroconiferyl alcohol
Dihydrocoumarin L-Dihydroorotic acid dihydro-sinapyl alcohol
Dihydrouracil 2,5-dihydroxybenzoic acid 3,4-Dihydroxybenzoic acid
3,4-Dihydroxyphenylacetic acid 3,4-Dihydroxy-L-phenylalanine 3,5-Diiodo-L-tyrosine
N,N-Dimethylglycine 1,3-Dimethylurea Dodecanoic acid
cis-5-dodecenoic acid dTMP

E

Epinephrine Epsilon-caprolactone ergocalciferol
Ergosterol i-Erythritol meso-Erythritol
estrone Ethacrynic acid ethanesulfonic acid
Ethanol Ethanolamine ethyl heptanoate
ethylmalonic acid

M

monoethyl malonate

E

eucalyptol

F

FAD Fenchol Ferulic acid
fluorene 9_fluorenone FMN
Folate Formaldehyde Formamide
Formate D-(-)-Fructose D-Fructose 2,6-bisphosphate
D-Fructose-1,6-bisphosphate D-Fructose 1-phosphate D-Fructose-6-phosphate
L-(-)-Fucose Fumaric acid 2-Furoic acid

G

D-Galactono-1,4-lactone D-(+)-Galactose alpha-D-Galactose 1-phosphate
D-Galacturonic acid Gallic acid GDP
beta-gentiobiose Gibberellic acid Gluconic acid
D-Glucono-1,5-lactone D-Glucosamine N-Acetyl-D-glucosamine
D-Glucosamine 6-phosphate N-Acetyl-D-glucosamine 1-phosphate N-Acetyl-D-glucosamine 6-phosphate
D-Glucosaminic acid Methyl N-acetyl-alpha-D-glucosaminide D-(+)-Glucose
alpha-D-Glucose 1,6-bisphosphate D-Glucose 6-phosphate alpha-D-Glucose-1-phosphate
D-Glucuronate Glutaconic acid L-Glutamic acid
L-Glutamine Glutaric acid L(-)-Glutathione, oxidized
L-Glutathione reduced D-Glyceraldehyde D,L-Glyceraldehyde
2,3-Diphospho-D-glyceric acid Glycerol DL-alpha-Glycerol phosphate
glyceryl tridecanoate glycine Glycogen
Glycolaldehyde Glycolate Glyoxylic acid
gly-pro Guaiacol Guanidineacetic acid
4-Guanidinobutyric acid Guanine Guanosine
L-Gulonolactone

H

HEPES 1-Hexadecanol Hexanoic acid
2-hexenal trans-3-hexenedioic acid cis-3-hexen-1-ol
Hippuric acid L-Histidine L-Histidinol
L-homocitrulline DL-homocysteine Homogentisic acid
L-Homoserine O-Succinyl-L-homoserine Homovanillic acid
Hydroquinone p-hydroxyacetophenone 3-Hydroxyanthranilic acid
4-Hydroxybenzaldehyde 3-hydroxybenzoic acid (R)-2-hydroxybutyric acid
trans-2-Hydroxycinnamic acid 3-butyn-1-ol 3-(2-hydroxyethyl)indole
9-hydroxyfluorene 2-hydroxyhexanoic acid 5-hydroxyindole-3-acetic acid
2-Hydroxyisocaproic acid 3-hydroxymandelic acid (S)-(+)-2-hydroxy-3-methylbutyric acid
3-Hydroxy-3-methylglutaric acid 3-hydroxy-2-methyl-4-pyrone 5-(Hydroxymethyl)uracil
6-Hydroxynicotinic acid 2-hydroxyoctanoic acid 4-Hydroxyphenethyl alcohol
3-(4-Hydroxyphenyl)pyruvate 3-hydroxyphenylacetic acid 4-Hydroxyphenylacetic acid
4-Hydroxyphenylacetonitrile 3-(2-Hydroxyphenyl)propionic acid 21-hydroxyprogesterone
4-hydroxy-3-methoxybenzyl alcohol 4-Hydroxy-3-methoxycinnamaldehyde 5-Hydroxy-L-tryptophan
Hypotaurine Hypoxanthine

I

Imidazole Indanone 2-Indanone
Indole Indole-3-acetic acid 3-indoleacetonitrile
dl-Indole-3-lactic acid Inosine Inosine 5'-monophosphate
muco-Inositol myo-Inositol scyllo-Inositol
3-Iodo_L-tyrosine Isethionic acid Isobutyric acid
3-isochromanone D-(+)-Threo-isocitric acid L-Isoleucine
Isonicotinic acid isovaleric-acid Itaconic acid
ITP

J

jasmonic acid

K

Kanamycin 2-ketobutyric acid Kynurenic acid
L-Kynurenine

L

(R)-Lactate L-(+) Lactic acid Lactose
L-Leucine DL-beta-leucine Linoleic Acid
alpha-lipoic acid L-Lysine

M

Maleamic acid Maleic Acid Malic acid
L-Malic acid D-(+)-Maltose D-Mannitol
N-Acetyl-D-mannosamine D-(+)-Mannose Melibiose
L-menthone Methanol L-Methionine
L-Methionine methylsulfonium iodide D-Methionine DL-Methionine sulfoxide
3-methyl-2-butenoic acid 2-methylbenzyl alcohol 3-methylbenzyl alcohol
4-methylbenzyl alcohol 3-Methylcatechol 4-methylcatechol
methyl 4-coumarate 3-methylcrotonaldehyde 5-methylcytosine
3-methylglutaric acid 1-Methyl-L-histidine 3-methylindole
methyl jasmonate Methylmalonic acid 1-methylnaphthalene
2-methylnaphthalene 3-Methyl-2-oxobutinoic acid 3-Methyl-2-oxopentanoic acid
4-Methyl-2-oxovaleric acid 4-methyl-5-thiazoleethanol methyl ferulate
methyl sinapate trans-trans-Muconic acid (1R)-(-)-myrtenal
myrtenol

N

NAD NADH NADP+
NADPH 1-naphthaldehyde alpha-Naphthoic acid
(1S,2S,5R)-(+)-neomenthol Nicotinic acid Nicotinamide
Nicotinamide D-ribonucleotide (+/-) Nicotine 4-Nitrocatechol
4-Nitrophenol 4-Nitrophenyl phosphate Nonanoic Acid
(-)-Norepinephrine L-Norleucine

O

Octane Octanoic Acid L-Ornithine
D-Ornithine N(alpha)-Acetyl-DL-ornithine Orotate
Oxalate Oxalosuccinate

P

palmitic acid D-Panthenol (R)-(-)-Pantolactone
Pantothenate pentadecanoic acid (s)-(-)-perillyl alcohol
phenanthrene Phenethylamine Phenol
phenylacetaldehyde Phenyl Acetate Phenylacetic acid
L-Phenylalanine Phosphoenolpyruvic acid 6-Phosphogluconic acid
D-(-)-3-Phosphoglyceric acid O-Phospho-L-serine Phthalaldehydic acid
Phthalic acid Pimelic acid pinocarveol
DL-Pipecolic acid Polygalacturonic acid 5-pregnen-3-beta-ol-20-one
Prephenic acid Progesterone L-Proline
3,4-Dehydro-d/L-proline trans 4 Hydroxy-L-proline 1,2-Propanediol
1,3-Propanediol propanol Propargyl alcohol
Propionic acid D-Psicose purine
Putrescine (1,4 diaminobutane) Pyridine Pyridoxal
Pyridoxal-5-phosphate Pyridoxamine Pyridoxamine-5-phosphate
Pyridoxine Pyrocatechol R-(+)-2-Pyrrolidinone-5-carboxylate
Pyruvic acid

Q

quinaldic acid (1R,3R,4R,5R)-(-)-Quinic acid quinidine
Quinolinic acid

R

Raffinose Resorcinol retinoic acid
Retinyl palmitate D-Ribose 5-phosphate D-Ribulose 5-phosphate

S

D-Saccharate D-Salicin Salicylate
Sarcosine Selenomethionine L(+)-Selenomethionine
DL-Serine L-Serine Shikimic acid
sinapaldehyde Sinapic acid sinapinic acid
sinapyl alcohol beta-sitosterol D-Sorbitol
D-(+)-Sorbose Spermidine Spermine
squalene Stachyose Stearic Acid
stigmasterol suberic acid Succinic acid
Sucrose syringaldehyde syringic acid
syringin

T

D-(-)-Tagatose L-Tartaric acid Taurine
Terpinolene tetrabromobisphenol A 1,2,3,4-tetrahydronaphthalene
Thiamin L-(-)-Threitol DL-threo-beta-Methylaspartate
L-Threonine Thymidine delta-tocopherol
m-tolualdehyde o-tolualdehyde p-tolualdehyde
m-toluic acid o-toluic acid p-Toluic acid
D-Trehalose triethanolamine Trigonelline
Trimethyl phosphonoacetate Trimethylamine Trimethylamine N-oxide
Tropic acid Tryptamine L-Tryptophan
Tyramine L-Tyrosine

U

UDP UDP glucuronate UMP
undecanoic acid Uracil 3-Ureidopropionic acid
Ureidosuccinic acid Uric acid Uridine
Uridine 5'-diphospho-N-acetlyglucosamine Urocanate UTP

V

Valeric acid L-Valine vanillic acid
vanillin

X

Xanthine Xanthosine m-xylene
o-xylene Xylitol D-Xylonate
D-(+)-Xylose D-Xylulose



* The standard way to write the simplified chemical formula for an organic molecule is to put the symbol for carbon first, followed by the number of carbon atoms in the molecule. Then do the same thing for each additional atom in the order that they appear in the periodic table of the elements.

e.g. ADP: C10H15N5O10P2

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Last Modified:    Friday, 20-Feb-2009 22:04:24 CST