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Showing metabocard for DL-Asparagine (HMDB0251512)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:52:27 UTC
Update Date2021-09-26 23:03:32 UTC
HMDB IDHMDB0251512
Secondary Accession NumbersNone
Metabolite Identification
Common NameDL-Asparagine
Descriptionasparagine, also known as Asn or hasp, belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. asparagine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on asparagine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dl-asparagine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DL-Asparagine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251512 (DL-Asparagine)

Structure #1
  Mrv0541 02241206012D          

  9  8  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for HMDB0251512 (DL-Asparagine)

HMDB0251512
     RDKit          3D
DL-Asparagine
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.1168   -0.2026    1.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.4397    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.1814   -1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.9762    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -0.0726   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -0.7225   -0.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    1.2110    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    1.5819    0.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    2.0121    0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -0.3743    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.6114   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -1.0900    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -1.9732   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    0.0513   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -1.7545   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -0.2507    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.5699    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0251512 (DL-Asparagine)

Structure #1
  Mrv0541 02241206012D          

  9  8  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251512

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)

> <INCHI_KEY>
DCXYFEDJOCDNAF-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.721718741917872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(C-hydroxycarbonimidoyl)propanoic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-4.375117513713448

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.679677810144658

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7183940751206768

> <JCHEM_PKA_STRONGEST_BASIC>
9.623245446777423

> <JCHEM_POLAR_SURFACE_AREA>
107.40000000000002

> <JCHEM_REFRACTIVITY>
39.2915

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asparagine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251512 (DL-Asparagine)

HMDB0251512
     RDKit          3D
DL-Asparagine
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.1168   -0.2026    1.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.4397    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.1814   -1.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -0.9762    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -0.0726   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -0.7225   -0.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    1.2110    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    1.5819    0.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    2.0121    0.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -0.3743    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    0.6114   -1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -1.0900    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319   -1.9732   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    0.0513   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -1.7545   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -0.2507    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.5699    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0251512 (DL-Asparagine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.540  -1.540   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       5.541   0.770   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6    7                                                  
CONECT    4    2    8    9                                                  
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0251512 (DL-Asparagine)

COMPND    HMDB0251512
HETATM    1  N1  UNL     1       2.117  -0.203   1.124  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.522  -0.440   0.012  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.185  -0.181  -1.172  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.159  -0.976   0.029  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.837  -0.073  -0.665  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.131  -0.723  -0.571  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.876   1.211   0.057  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.914   1.582   0.625  1.00  0.00           O  
HETATM    9  O3  UNL     1       0.264   2.012   0.101  1.00  0.00           O  
HETATM   10  H1  UNL     1       1.675  -0.374   2.055  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.837   0.611  -1.196  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.180  -1.090   1.068  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.132  -1.973  -0.462  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.588   0.051  -1.743  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.035  -1.754  -0.353  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.725  -0.251   0.152  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.396   2.570   0.936  1.00  0.00           H  
CONECT    1    2    2   10
CONECT    2    3    4
CONECT    3   11
CONECT    4    5   12   13
CONECT    5    6    7   14
CONECT    6   15   16
CONECT    7    8    8    9
CONECT    9   17
END
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SMILES for HMDB0251512 (DL-Asparagine)

NC(CC(O)=N)C(O)=O
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INCHI for HMDB0251512 (DL-Asparagine)

InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4-Diamino-4-oxobutanoic acidChEBI
2-Amino-3-carbamoylpropanoic acidChEBI
AsnChEBI
AsparaginChEBI
AsparaginaChEBI
DL-AsparagineChEBI
HaspChEBI
NChEBI
2,4-Diamino-4-oxobutanoateGenerator
2-Amino-3-carbamoylpropanoateGenerator
AsparagineMeSH
L-AsparagineMeSH
Chemical FormulaC4H8N2O3
Average Molecular Weight132.1179
Monoisotopic Molecular Weight132.053492132
IUPAC Name2-amino-3-(C-hydroxycarbonimidoyl)propanoic acid
Traditional Nameasparagine
CAS Registry NumberNot Available
SMILES
NC(CC(O)=N)C(O)=O
InChI Identifier
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
InChI KeyDCXYFEDJOCDNAF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine 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 ParentAsparagine and derivatives
Alternative Parents
Substituents
  • Asparagine or derivatives
  • Alpha-amino acid
  • Fatty amide
  • Fatty acid
  • Fatty acyl
  • Carboxamide group
  • Primary carboxylic acid amide
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-3.4ALOGPS
logP-4.4ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.72ChemAxon
pKa (Strongest Basic)9.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.29 m³·mol⁻¹ChemAxon
Polarizability11.72 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
DeepCCS[M+H]+123.31430932474
DeepCCS[M-H]-120.51430932474
DeepCCS[M-2H]-157.03230932474
DeepCCS[M+Na]+131.78230932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.232859911
AllCCS[M-H]-122.432859911
AllCCS[M+Na-2H]-125.132859911
AllCCS[M+HCOO]-128.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DL-AsparagineNC(CC(O)=N)C(O)=O2413.1Standard polar33892256
DL-AsparagineNC(CC(O)=N)C(O)=O1357.8Standard non polar33892256
DL-AsparagineNC(CC(O)=N)C(O)=O1998.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
DL-Asparagine,3TMS,isomer #1C[Si](C)(C)NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1673.5Semi standard non polar33892256
DL-Asparagine,3TMS,isomer #1C[Si](C)(C)NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1640.3Standard non polar33892256
DL-Asparagine,3TMS,isomer #1C[Si](C)(C)NC(CC(=N)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1981.0Standard polar33892256
DL-Asparagine,3TMS,isomer #2C[Si](C)(C)N=C(CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1615.3Semi standard non polar33892256
DL-Asparagine,3TMS,isomer #2C[Si](C)(C)N=C(CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1628.6Standard non polar33892256
DL-Asparagine,3TMS,isomer #2C[Si](C)(C)N=C(CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2157.0Standard polar33892256
DL-Asparagine,3TMS,isomer #3C[Si](C)(C)OC(=N)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1850.2Semi standard non polar33892256
DL-Asparagine,3TMS,isomer #3C[Si](C)(C)OC(=N)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1677.6Standard non polar33892256
DL-Asparagine,3TMS,isomer #3C[Si](C)(C)OC(=N)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2170.2Standard polar33892256
DL-Asparagine,3TMS,isomer #4C[Si](C)(C)N=C(CC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1684.7Semi standard non polar33892256
DL-Asparagine,3TMS,isomer #4C[Si](C)(C)N=C(CC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C1671.7Standard non polar33892256
DL-Asparagine,3TMS,isomer #4C[Si](C)(C)N=C(CC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C2107.5Standard polar33892256
DL-Asparagine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=N)O)N([Si](C)(C)C)[Si](C)(C)C1823.3Semi standard non polar33892256
DL-Asparagine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=N)O)N([Si](C)(C)C)[Si](C)(C)C1608.2Standard non polar33892256
DL-Asparagine,3TMS,isomer #5C[Si](C)(C)OC(=O)C(CC(=N)O)N([Si](C)(C)C)[Si](C)(C)C2060.1Standard polar33892256
DL-Asparagine,3TMS,isomer #6C[Si](C)(C)N=C(O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1721.7Semi standard non polar33892256
DL-Asparagine,3TMS,isomer #6C[Si](C)(C)N=C(O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1583.2Standard non polar33892256
DL-Asparagine,3TMS,isomer #6C[Si](C)(C)N=C(O)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2104.3Standard polar33892256
DL-Asparagine,3TMS,isomer #7C[Si](C)(C)N=C(O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1871.2Semi standard non polar33892256
DL-Asparagine,3TMS,isomer #7C[Si](C)(C)N=C(O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1688.4Standard non polar33892256
DL-Asparagine,3TMS,isomer #7C[Si](C)(C)N=C(O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2247.5Standard polar33892256
DL-Asparagine,4TMS,isomer #1C[Si](C)(C)OC(=N)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1798.8Semi standard non polar33892256
DL-Asparagine,4TMS,isomer #1C[Si](C)(C)OC(=N)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1759.0Standard non polar33892256
DL-Asparagine,4TMS,isomer #1C[Si](C)(C)OC(=N)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1918.0Standard polar33892256
DL-Asparagine,4TMS,isomer #2C[Si](C)(C)N=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1694.9Semi standard non polar33892256
DL-Asparagine,4TMS,isomer #2C[Si](C)(C)N=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1696.1Standard non polar33892256
DL-Asparagine,4TMS,isomer #2C[Si](C)(C)N=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1823.3Standard polar33892256
DL-Asparagine,4TMS,isomer #3C[Si](C)(C)N=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1839.3Semi standard non polar33892256
DL-Asparagine,4TMS,isomer #3C[Si](C)(C)N=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1802.3Standard non polar33892256
DL-Asparagine,4TMS,isomer #3C[Si](C)(C)N=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1984.7Standard polar33892256
DL-Asparagine,4TMS,isomer #4C[Si](C)(C)N=C(O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1876.6Semi standard non polar33892256
DL-Asparagine,4TMS,isomer #4C[Si](C)(C)N=C(O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1714.8Standard non polar33892256
DL-Asparagine,4TMS,isomer #4C[Si](C)(C)N=C(O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2056.1Standard polar33892256
DL-Asparagine,5TMS,isomer #1C[Si](C)(C)N=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1888.0Semi standard non polar33892256
DL-Asparagine,5TMS,isomer #1C[Si](C)(C)N=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1813.7Standard non polar33892256
DL-Asparagine,5TMS,isomer #1C[Si](C)(C)N=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1793.7Standard polar33892256
DL-Asparagine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2327.7Semi standard non polar33892256
DL-Asparagine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2251.0Standard non polar33892256
DL-Asparagine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=N)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2298.0Standard polar33892256
DL-Asparagine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2221.7Semi standard non polar33892256
DL-Asparagine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2185.9Standard non polar33892256
DL-Asparagine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2361.5Standard polar33892256
DL-Asparagine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2476.1Semi standard non polar33892256
DL-Asparagine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2284.5Standard non polar33892256
DL-Asparagine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=N)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2378.8Standard polar33892256
DL-Asparagine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2313.5Semi standard non polar33892256
DL-Asparagine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2207.6Standard non polar33892256
DL-Asparagine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C2347.5Standard polar33892256
DL-Asparagine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=N)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2404.3Semi standard non polar33892256
DL-Asparagine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=N)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2262.7Standard non polar33892256
DL-Asparagine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)C(CC(=N)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2323.3Standard polar33892256
DL-Asparagine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2312.0Semi standard non polar33892256
DL-Asparagine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2177.7Standard non polar33892256
DL-Asparagine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C(O)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2366.2Standard polar33892256
DL-Asparagine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2420.4Semi standard non polar33892256
DL-Asparagine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2261.9Standard non polar33892256
DL-Asparagine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N=C(O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2449.5Standard polar33892256
DL-Asparagine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2643.9Semi standard non polar33892256
DL-Asparagine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2506.3Standard non polar33892256
DL-Asparagine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2333.5Standard polar33892256
DL-Asparagine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2469.5Semi standard non polar33892256
DL-Asparagine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2384.0Standard non polar33892256
DL-Asparagine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2307.9Standard polar33892256
DL-Asparagine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2640.9Semi standard non polar33892256
DL-Asparagine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2468.6Standard non polar33892256
DL-Asparagine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2361.6Standard polar33892256
DL-Asparagine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2628.6Semi standard non polar33892256
DL-Asparagine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2472.7Standard non polar33892256
DL-Asparagine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2434.9Standard polar33892256
DL-Asparagine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2856.3Semi standard non polar33892256
DL-Asparagine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2655.3Standard non polar33892256
DL-Asparagine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2355.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - DL-Asparagine GC-MS (3 TMS)splash10-000l-1941000000-6032239248c007525ee32014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - DL-Asparagine GC-MS (2 TMS)splash10-0arr-2900000000-311064e6dc482fab90a82014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - DL-Asparagine GC-MS (3 TMS)splash10-0udi-2962000000-e336640ca4e092bf09042014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - DL-Asparagine GC-MS (4 TMS)splash10-001j-4893300000-2977cacec782cdcd18e72014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9100000000-d2bc09fc57b4fadb00252021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Asparagine GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-4eb98b2936c8ab3fb1a52014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 40V, Positive-QTOFsplash10-00di-9000000000-24e83d46af01135492502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 10V, Positive-QTOFsplash10-001i-1900000000-e78fb52e889a9760a5722021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 30V, Positive-QTOFsplash10-00di-9000000000-2bf8322137087c37a7dd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 20V, Positive-QTOFsplash10-00di-9000000000-f21a5fcc4ecbe408ead32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 20V, Positive-QTOFsplash10-00di-9000000000-cbfb609107fac2f98ab32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 40V, Positive-QTOFsplash10-0006-9000000000-22c999c73a5e96a1e4712021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 10V, Positive-QTOFsplash10-00dr-9100000000-0886ee8e6a41b28d963b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 40V, Positive-QTOFsplash10-00di-9000000000-dca2f465690c0ae32e912021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 10V, Positive-QTOFsplash10-001i-1900000000-d2469aba2206f52785d82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 15V, Positive-QTOFsplash10-0080-9400000000-671175d96711921dafe12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 30V, Positive-QTOFsplash10-00di-9000000000-e6ce35a6fa0d054b73502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - DL-Asparagine 20V, Positive-QTOFsplash10-00di-9000000000-2c93aa86f3fdf9dfa62f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 10V, Positive-QTOFsplash10-015i-9800000000-f5263c92c20b549802ef2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 20V, Positive-QTOFsplash10-00y0-9100000000-e6ad198ccd400bac0f262015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 40V, Positive-QTOFsplash10-0006-9000000000-df407434a1712f9b0c952015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 10V, Negative-QTOFsplash10-001i-3900000000-804586e7c5a4c01e9f672015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 20V, Negative-QTOFsplash10-01wf-9300000000-de29186ff5e9c48a9a952015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 40V, Negative-QTOFsplash10-0006-9000000000-c46e3cd9d18d17c18a652015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 10V, Positive-QTOFsplash10-01bi-9400000000-7c4877bf5d14dab48ab92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 20V, Positive-QTOFsplash10-00di-9000000000-0211d9ba6fc69a0a9bb32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 40V, Positive-QTOFsplash10-0006-9000000000-7865c77439f9ad9152132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 10V, Negative-QTOFsplash10-03di-2900000000-273ff11d74bfd8f62ea72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 20V, Negative-QTOFsplash10-01vx-9300000000-09c532f1e0588917d4fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Asparagine 40V, Negative-QTOFsplash10-0006-9000000000-7b760b9f15cd708a2f0e2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00001341
Chemspider ID231
KEGG Compound IDC16438
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAsparagine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID22653
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1241661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]