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Showing metabocard for L-Aspartic acid (HMDB0000191)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (31)transporters (1) Show 32 proteinsXML
enzymes (31)transporters (1) Show 32 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-05-30 20:55:56 UTC
HMDB IDHMDB0000191
Secondary Accession Numbers
  • HMDB00191
Metabolite Identification
Common NameL-Aspartic acid
DescriptionAspartic acid (Asp), also known as L-aspartic acid or as aspartate, the name of its anion, is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (-NH2) and carboxyl (-COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-aspartic acid is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Aspartic acid is found in all organisms ranging from bacteria to plants to animals. It is classified as an acidic, charged (at physiological pH), aliphatic amino acid. In humans, aspartic acid is a nonessential amino acid derived from glutamic acid by enzymes using vitamin B6. However, in the human body, aspartate is most frequently synthesized through the transamination of oxaloacetate. A non-essential amino acid is an amino acid that can be synthesized from central metabolic pathway intermediates in humans and is not required in the diet. As its name indicates, aspartic acid is the carboxylic acid analog of asparagine. The D-isomer of aspartic acid (D-aspartic acid) is one of two D-amino acids commonly found in mammals. Aspartic acid was first discovered in 1827 by Auguste-Arthur Plisson and Étienne Ossian Henry by hydrolysis of asparagine, which had been isolated from asparagus juice in 1806. Aspartate has many biochemical roles. It is a neurotransmitter, a metabolite in the urea cycle and it participates in gluconeogenesis. It carries reducing equivalents in the malate-aspartate shuttle, which utilizes the ready interconversion of aspartate and oxaloacetate, which is the oxidized (dehydrogenated) derivative of malic acid. Aspartate donates one nitrogen atom in the biosynthesis of inosine, the precursor to the purine bases which are key to DNA biosynthesis. In addition, aspartic acid acts as a hydrogen acceptor in a chain of ATP synthase. Aspartic acid is a major excitatory neurotransmitter, which is sometimes found to be increased in epileptic and stroke patients. It is decreased in depressed patients and in patients with brain atrophy. As a neurotransmitter, aspartic acid may provide resistance to fatigue and thus lead to endurance, although the evidence to support this idea is not strong (Wikipedia ). Aspartic acid supplements are being evaluated. Five grams can raise blood levels. Magnesium and zinc may be natural inhibitors of some of the actions of aspartic acid. Aspartic acid, when chemically coupled with the amino acid D-phenylalanine, is a part of a natural sweetener, aspartame. This sweetener is an advance in artificial sweeteners, and is probably safe in normal doses to all except phenylketonurics. Aspartic acid may be a significant immunostimulant of the thymus and can protect against some of the damaging effects of radiation. Aspartic acid is found in higher abundance in: oysters, luncheon meats, sausage meat, wild game, sprouting seeds, oat flakes, avocado, asparagus, young sugarcane, and molasses from sugar beets.
Structure
Data?1676999676
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000191 (L-Aspartic acid)


  Mrv1652309272007262D          

  9  8  0  0  1  0            999 V2000
    5.6663   -0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5227    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000191 (L-Aspartic acid)

HMDB0000191
     RDKit          3D
L-Aspartic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.6431   -0.6988   -0.8319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.5079    0.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6894   -0.2643   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.0741    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.1598    1.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.2332   -0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    0.6657    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    0.9945    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    1.4377    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.1935   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -1.2427   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.4114    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -1.1355   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    0.6269   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    0.9085   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    1.8215    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  1
  3 13  1  0
  3 14  1  0
  6 15  1  0
  9 16  1  0
M  END
Download

3D SDF for HMDB0000191 (L-Aspartic acid)


  Mrv1652309272007262D          

  9  8  0  0  1  0            999 V2000
    5.6663   -0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5227    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000191

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
CKLJMWTZIZZHCS-REOHCLBHSA-N

> <FORMULA>
C4H7NO4

> <MOLECULAR_WEIGHT>
133.1027

> <EXACT_MASS>
133.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.284232994750797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminobutanedioic acid

> <ALOGPS_LOGP>
-3.52

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010494

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
26.5327

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000191 (L-Aspartic acid)

HMDB0000191
     RDKit          3D
L-Aspartic acid
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.6431   -0.6988   -0.8319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -0.5079    0.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6894   -0.2643   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.0741    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963   -0.1598    1.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.2332   -0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    0.6657    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    0.9945    1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    1.4377    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.1935   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -1.2427   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200   -1.4114    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707   -1.1355   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    0.6269   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    0.9085   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    1.8215    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  1
  3 13  1  0
  3 14  1  0
  6 15  1  0
  9 16  1  0
M  END
Download

PDB for HMDB0000191 (L-Aspartic acid)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0      10.577  -0.146   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.908   0.624   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.243   2.164   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.242  -1.686   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       7.909  -1.686   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.909  -0.146   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.576   0.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.243   0.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.242  -0.146   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5    6                                                            
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    1    3    6                                                  
CONECT    9    2    4    7                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0000191 (L-Aspartic acid)

COMPND    HMDB0000191
HETATM    1  N1  UNL     1      -1.643  -0.699  -0.832  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.566  -0.508   0.172  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.689  -0.264  -0.598  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.908  -0.074   0.197  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.996  -0.160   1.438  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.070   0.233  -0.537  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.921   0.666   1.006  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.205   0.995   1.967  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.053   1.438   0.752  1.00  0.00           O  
HETATM   10  H1  UNL     1      -1.208  -1.194  -1.619  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.430  -1.243  -0.409  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.520  -1.411   0.789  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.871  -1.136  -1.274  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.585   0.627  -1.284  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.984   0.909  -1.307  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.559   1.821   1.539  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    7   12
CONECT    3    4   13   14
CONECT    4    5    5    6
CONECT    6   15
CONECT    7    8    8    9
CONECT    9   16
END
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SMILES for HMDB0000191 (L-Aspartic acid)

N[C@@H](CC(O)=O)C(O)=O
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INCHI for HMDB0000191 (L-Aspartic acid)

InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-2-Aminobutanedioic acidChEBI
(S)-2-Aminosuccinic acidChEBI
2-Aminosuccinic acidChEBI
AspChEBI
ASPARTIC ACIDChEBI
DChEBI
L-AsparaginsaeureChEBI
L-AspKegg
(S)-2-AminobutanedioateGenerator
(S)-2-AminosuccinateGenerator
2-AminosuccinateGenerator
ASPARTateGenerator
L-AspartateGenerator
(+)-AspartateHMDB
(+)-Aspartic acidHMDB
(2S)-AspartateHMDB
(2S)-Aspartic acidHMDB
(L)-AspartateHMDB
(L)-Aspartic acidHMDB
(R)-2-AminosuccinateHMDB
(S)-(+)-AspartateHMDB
(S)-(+)-Aspartic acidHMDB
(S)-Amino-butanedioateHMDB
(S)-Amino-butanedioic acidHMDB
(S)-AminobutanedioateHMDB
(S)-Aminobutanedioic acidHMDB
(S)-AspartateHMDB
(S)-Aspartic acidHMDB
2-Amino-3-methylsuccinateHMDB
2-Amino-3-methylsuccinic acidHMDB
alpha-AminosuccinateHMDB
alpha-Aminosuccinic acidHMDB
AminosuccinateHMDB
AsparagateHMDB
Asparagic acidHMDB
AsparaginateHMDB
Asparaginic acidHMDB
AsparatateHMDB
H-Asp-OHHMDB
L-(+)-AspartateHMDB
L-(+)-Aspartic acidHMDB
L-AminosuccinateHMDB
L-Aminosuccinic acidHMDB
L-AsparagateHMDB
L-Asparagic acidHMDB
L-AsparaginateHMDB
L-Asparaginic acidHMDB
(+-)-Aspartic acidHMDB
(R,S)-Aspartic acidHMDB
Aspartate, disodiumHMDB
Aspartate, magnesiumHMDB
Aspartate, monopotassiumHMDB
Aspartic acid, dipotassium saltHMDB
Aspartic acid, hydrobromideHMDB
Aspartic acid, monopotassium saltHMDB
Aspartic acid, monosodium saltHMDB
Aspartic acid, potassium saltHMDB
L AspartateHMDB
MG5LongoralHMDB
Potassium aspartateHMDB
PolysuccinimideHMDB
Ammonium aspartateHMDB
Aspartate, ammoniumHMDB
Aspartate, calciumHMDB
Aspartate, monosodiumHMDB
Aspartic acid, calcium saltHMDB
Aspartic acid, disodium saltHMDB
Aspartic acid, magnesium (1:1) salt, hydrochloride, trihydrateHMDB
Dipotassium aspartateHMDB
Disodium aspartateHMDB
Hydrochloride, aspartate magnesiumHMDB
Monopotassium aspartateHMDB
Sodium aspartateHMDB
Aspartate, dipotassiumHMDB
Aspartic acid, magnesium (2:1) saltHMDB
Aspartic acid, sodium saltHMDB
Hydrobromide aspartic acidHMDB
Magnesium aspartateHMDB
MG 5 LongoralHMDB
Monosodium aspartateHMDB
Aspartate magnesium hydrochlorideHMDB
Aspartate, potassiumHMDB
Aspartate, sodiumHMDB
Aspartic acid, ammonium saltHMDB
Aspartic acid, hydrochlorideHMDB
Aspartic acid, magnesium-potassium (2:1:2) saltHMDB
Calcium aspartateHMDB
Hydrochloride aspartic acidHMDB
L Aspartic acidHMDB
MagnesiocardHMDB
MG-5-LongoralHMDB
Poly-DL-succinimideHMDB
Chemical FormulaC4H7NO4
Average Molecular Weight133.1027
Monoisotopic Molecular Weight133.037507717
IUPAC Name(2S)-2-aminobutanedioic acid
Traditional NameL-aspartic acid
CAS Registry Number56-84-8
SMILES
N[C@@H](CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChI KeyCKLJMWTZIZZHCS-REOHCLBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAspartic acid and derivatives
Alternative Parents
Substituents
  • Aspartic acid or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point270 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.39 mg/mLYALKOWSKY,SH & DANNENFELSER,RM (1992)
LogP-3.89CHMELIK,J ET AL. (1991)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Astarita_neg118.730932474
[M-H]-Baker120.7130932474
[M-H]-McLean120.72330932474
[M+H]+Astarita_pos122.030932474
[M-H]-Not Available121.92http://allccs.zhulab.cn/database/detail?ID=AllCCS00001749
Predicted Molecular Properties
PropertyValueSource
Water Solubility142 g/LALOGPS
logP-3.5ALOGPS
logP-3.5ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)1.7ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.53 m³·mol⁻¹ChemAxon
Polarizability11.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.77931661259
DarkChem[M-H]-121.84631661259
AllCCS[M+H]+131.66532859911
AllCCS[M-H]-122.78532859911
DeepCCS[M+H]+123.09330932474
DeepCCS[M-H]-119.22730932474
DeepCCS[M-2H]-156.82830932474
DeepCCS[M+Na]+132.08130932474
AllCCS[M+H]+131.732859911
AllCCS[M+H-H2O]+127.632859911
AllCCS[M+NH4]+135.532859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-122.832859911
AllCCS[M+Na-2H]-125.432859911
AllCCS[M+HCOO]-128.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-Aspartic acidN[C@@H](CC(O)=O)C(O)=O2046.8Standard polar33892256
L-Aspartic acidN[C@@H](CC(O)=O)C(O)=O1109.6Standard non polar33892256
L-Aspartic acidN[C@@H](CC(O)=O)C(O)=O1665.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Aspartic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](N)C(=O)O1393.4Semi standard non polar33892256
L-Aspartic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)O1347.9Semi standard non polar33892256
L-Aspartic acid,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)O1412.7Semi standard non polar33892256
L-Aspartic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](N)C(=O)O[Si](C)(C)C1413.6Semi standard non polar33892256
L-Aspartic acid,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O1504.6Semi standard non polar33892256
L-Aspartic acid,2TMS,isomer #3C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C1457.1Semi standard non polar33892256
L-Aspartic acid,2TMS,isomer #4C[Si](C)(C)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C1619.8Semi standard non polar33892256
L-Aspartic acid,3TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1548.8Semi standard non polar33892256
L-Aspartic acid,3TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1566.3Standard non polar33892256
L-Aspartic acid,3TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1715.5Standard polar33892256
L-Aspartic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1651.1Semi standard non polar33892256
L-Aspartic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1611.5Standard non polar33892256
L-Aspartic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1863.4Standard polar33892256
L-Aspartic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1628.8Semi standard non polar33892256
L-Aspartic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1614.9Standard non polar33892256
L-Aspartic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1811.5Standard polar33892256
L-Aspartic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1707.3Semi standard non polar33892256
L-Aspartic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1680.4Standard non polar33892256
L-Aspartic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1664.0Standard polar33892256
L-Aspartic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)O1626.3Semi standard non polar33892256
L-Aspartic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)O1598.8Semi standard non polar33892256
L-Aspartic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)O1672.0Semi standard non polar33892256
L-Aspartic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1857.9Semi standard non polar33892256
L-Aspartic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O1937.4Semi standard non polar33892256
L-Aspartic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C1898.5Semi standard non polar33892256
L-Aspartic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2057.2Semi standard non polar33892256
L-Aspartic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2153.5Semi standard non polar33892256
L-Aspartic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2162.8Standard non polar33892256
L-Aspartic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2113.0Standard polar33892256
L-Aspartic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2292.4Semi standard non polar33892256
L-Aspartic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2222.1Standard non polar33892256
L-Aspartic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2173.3Standard polar33892256
L-Aspartic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2301.2Semi standard non polar33892256
L-Aspartic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2201.8Standard non polar33892256
L-Aspartic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2143.9Standard polar33892256
L-Aspartic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2544.7Semi standard non polar33892256
L-Aspartic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2441.4Standard non polar33892256
L-Aspartic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2169.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0f89-0960000000-5a6a6cb21e9fc0875f842014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0f89-0950000000-51399a8446c3944597652014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0f89-0950000000-f07e7f52b3c31fd119f52014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-0f89-0950000000-9e175dfa17a8b17a72d22014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0f89-0950000000-f4475587d5a3b20bfc582014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)splash10-00di-9430000000-0cac9a97e698db1672b52014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-MS (2 TMS)splash10-03yi-1900000000-ea61b8526ee02ae79b662014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-MS (3 TMS)splash10-0f89-1890000000-7da576c8129142b71a1b2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-MS (4 TMS)splash10-0pb9-0981000000-ad23d55e348f55115f002014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid EI-B (Non-derivatized)splash10-001i-0590000000-13cc5a7841854e97f68b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Non-derivatized)splash10-0f89-0960000000-5a6a6cb21e9fc0875f842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Non-derivatized)splash10-0f89-0950000000-51399a8446c3944597652017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Non-derivatized)splash10-0f89-0950000000-f07e7f52b3c31fd119f52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Non-derivatized)splash10-0f89-0950000000-9e175dfa17a8b17a72d22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Non-derivatized)splash10-0f89-0950000000-f4475587d5a3b20bfc582017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-QQ (Non-derivatized)splash10-0g4i-6946100000-0ae49e3be0f2f1f920652017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-EI-TOF (Non-derivatized)splash10-00di-9430000000-0cac9a97e698db1672b52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-MS (Non-derivatized)splash10-03yi-1900000000-ea61b8526ee02ae79b662017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-MS (Non-derivatized)splash10-0f89-1890000000-7da576c8129142b71a1b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - L-Aspartic acid GC-MS (Non-derivatized)splash10-0pb9-0981000000-ad23d55e348f55115f002017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Aspartic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9100000000-b7db3377089f4c95001b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Aspartic acid GC-MS (2 TMS) - 70eV, Positivesplash10-01w4-9610000000-0f1463c6395830708e122017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Aspartic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Aspartic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Aspartic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0079-9300000000-92f9914d94078d96f5cf2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-00di-9000000000-c467d10f2b7e21ed17342012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-00dl-9000000000-87f0c58226f5a2f3ac8a2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-00di-0900000000-fde7ef1951fddff4b8172012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0uk9-8900000000-2d7e5609618437e592722012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-000i-9000000000-4b43567f4a446aed08282012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-014i-4900000000-45382d9abd25be948e5b2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-001i-0900000000-3f39a9b758e282358ac02012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-014i-3900000000-44d361ad09ff9a30dd142012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-000i-9000000000-18e1dba62e6b803e17b82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive-QTOFsplash10-0002-0930000000-d97f9518a2d516d830c52012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-02ai-0962100000-909bb894b2c1318afee42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-00di-9000000000-f2059dd438fcf62f62e12012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-03dr-7900000000-8b7b89ed34530e3310242012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-014i-0190000000-58a78949f4b93de22aab2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-001i-0921000000-214b6b969fdc4216ca712012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-03dr-6900000000-4918748927dd097d28792012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-001i-0900000000-88dc2f1093f261e762012012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative-QTOFsplash10-004i-0290000000-a8856f56645a2961baac2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-001i-0900000000-8cf9870557ca9adc33742012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-000i-9400000000-81b2804a712625a2d9c42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-000i-9000000000-9bf77ba12ad952f84ac02012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-00di-9000000000-e08bfb96c5fd8c9b9db72012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative-QTOFsplash10-0006-9000000000-876e30f6c9ed061091fe2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - L-Aspartic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-00dl-9000000000-6c0d44d4e3853e5701a32012-08-31HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 400 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Mitochondria
Biospecimen Locations
  • Blood
  • Breast Milk
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Sweat
  • Urine
Tissue Locations
  • All Tissues
  • Placenta
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified21.0 +/- 5.0 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified20.0 +/- 5.0 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified15.5 (tr-32.1) uMInfant (0-1 year old)Not Specified
Normal		 details
BloodDetected and Quantified6.26 +/- 2.34 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified8.00-20.0 uMAdult (>18 years old)Both
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
BloodDetected and Quantified54.4(47.3-68.3) uMChildren (1-13 uears old)Both
Normal		 details
BloodDetected and Quantified20.9 +/- 6.1 uMAdult (>18 years old)BothNormal details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Breast MilkDetected and Quantified52.9 +/- 33.6 uMAdult (>18 years old)Female
Normal		 details
Cerebrospinal Fluid (CSF)Detected and Quantified2.30 (0.0-4.6) uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified2.8 +/- 1.2 uMAdult (>18 years old)MaleNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified1.8 +/- 0.2 uMAdult (>18 years old)FemaleNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.6 +/- 0.3 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.6 +/- 0.3 uMAdult (>18 years old)Not SpecifiedNormal
    • Geigy Scientific ...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.9 +/- 0.5 uMInfant (0-1 year old)Not Specified
Normal		 details
Cerebrospinal Fluid (CSF)Detected and Quantified2.19 +/- 2.63 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.23 +/- 0.18 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified90 +/- 90 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified130 +/- 120 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified6.54 +/- 2.35 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified18.2 +/- 14.6 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified2.6 +/- 3.6 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified1.5 +/- 2.1 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified<0.25 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified>10 uMAdult (>18 years old)BothNormal details
SalivaDetected and Quantified33.30 +/- 19.39 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
SalivaDetected and Quantified<0.25 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal