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Showing metabocard for D-Asparagine (HMDB0033780)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:32:31 UTC
Update Date2022-09-22 18:34:25 UTC
HMDB IDHMDB0033780
Secondary Accession Numbers
  • HMDB33780
Metabolite Identification
Common NameD-Asparagine
DescriptionD-Asparagine, also known as DSG, belongs to the class of organic compounds known as asparagine and derivatives. D-Asparagome is a non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue. 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. It is codified by the codons AAU and AAC. It is biosynthesized from Aspartic acid and Ammonia by asparagine synthetase.
Structure
Data?1563862459
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033780 (D-Asparagine)


  Mrv1652305271900072D          

  9  8  0  0  1  0            999 V2000
    1.9520    0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for HMDB0033780 (D-Asparagine)

HMDB0033780
     RDKit          3D
D-Asparagine
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.9618   -0.2783    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.6197   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.8038   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    0.3930   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -0.0848    0.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1614   -1.3145   -0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.9704    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    2.1265    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.6747    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -1.0189    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.7110    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    0.6118   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.3585   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.2124    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.4218   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -1.4365    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    1.3448    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  1 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  1
  6 15  1  0
  6 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0033780 (D-Asparagine)


  Mrv1652305271900072D          

  9  8  0  0  1  0            999 V2000
    1.9520    0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033780

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@H](CC(N)=O)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)/t2-/m1/s1

> <INCHI_KEY>
DCXYFEDJOCDNAF-UWTATZPHSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.774333776132538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.287830841089268

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.09048069675879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.998539099392778

> <JCHEM_PKA_STRONGEST_BASIC>
8.433487205020551

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
28.354900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-asparagine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033780 (D-Asparagine)

HMDB0033780
     RDKit          3D
D-Asparagine
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.9618   -0.2783    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -0.6197   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.8038   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    0.3930   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -0.0848    0.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1614   -1.3145   -0.0103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.9704    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    2.1265    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.6747    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -1.0189    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    0.7110    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    0.6118   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.3585   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.2124    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -1.4218   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -1.4365    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    1.3448    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  1 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  1
  6 15  1  0
  6 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0033780 (D-Asparagine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0       3.644   0.222   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.644   1.762   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   2.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   1.762   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.357   2.532   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.976   0.222   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.977   2.532   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.311   1.762   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977   4.072   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0033780 (D-Asparagine)

COMPND    HMDB0033780
HETATM    1  N1  UNL     1      -2.962  -0.278   0.002  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.653  -0.620  -0.412  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.441  -1.804  -0.776  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.567   0.393  -0.413  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.596  -0.085   0.445  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.161  -1.315  -0.010  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.618   0.970   0.469  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.321   2.126   0.805  1.00  0.00           O  
HETATM    9  O3  UNL     1       2.910   0.675   0.116  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.644  -1.019   0.316  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.273   0.711   0.010  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.238   0.612  -1.454  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.947   1.359  -0.027  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.195  -0.212   1.500  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.143  -1.422  -1.058  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.116  -1.437   0.391  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.664   1.345   0.096  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    4
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 HMDB0033780 (D-Asparagine)

N[C@H](CC(N)=O)C(O)=O
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INCHI for HMDB0033780 (D-Asparagine)

InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2R)-2,4-Diamino-4-oxobutanoic acidChEBI
(2R)-2-Amino-3-carbamoylpropanoic acidChEBI
(R)-2-Amino-3-carbamoylpropanoic acidChEBI
D-2-Aminosuccinamic acidChEBI
D-AsparaginChEBI
D-Aspartic acid beta-amideChEBI
DSGChEBI
(2R)-2,4-Diamino-4-oxobutanoateGenerator
(2R)-2-Amino-3-carbamoylpropanoateGenerator
(R)-2-Amino-3-carbamoylpropanoateGenerator
D-2-AminosuccinamateGenerator
D-Aspartate b-amideGenerator
D-Aspartate beta-amideGenerator
D-Aspartate β-amideGenerator
D-Aspartic acid b-amideGenerator
D-Aspartic acid β-amideGenerator
(R)-2-Aminosuccinamic acidHMDB
(R)-2-Aminosuccinic acid 4-amideHMDB
D-Aspartic acid 4-amideHMDB
Chemical FormulaC4H8N2O3
Average Molecular Weight132.1179
Monoisotopic Molecular Weight132.053492132
IUPAC Name(2R)-2-amino-3-carbamoylpropanoic acid
Traditional NameD-asparagine
CAS Registry Number2058-58-4
SMILES
N[C@H](CC(N)=O)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)/t2-/m1/s1
InChI KeyDCXYFEDJOCDNAF-UWTATZPHSA-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
  • D-alpha-amino acid
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • Carboxamide group
  • Amino acid
  • Primary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point234 - 235 °CNot Available
Boiling Point438.03 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility68770 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.880 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility168 g/LALOGPS
logP-3.4ALOGPS
logP-4.3ChemAxon
logS0.1ALOGPS
pKa (Strongest Acidic)2ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.41 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.35 m³·mol⁻¹ChemAxon
Polarizability11.77 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]+127.70231661259
DarkChem[M-H]-121.95531661259
DeepCCS[M+H]+123.01330932474
DeepCCS[M-H]-119.37430932474
DeepCCS[M-2H]-156.66330932474
DeepCCS[M+Na]+131.76230932474
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 Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.83 minutes32390414
Predicted by Siyang on May 30, 20228.8962 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.66 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid411.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid424.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid37.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid213.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid92.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid278.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid217.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)929.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid565.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid651.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid211.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid338.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate740.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA606.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water415.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-AsparagineN[C@H](CC(N)=O)C(O)=O1970.3Standard polar33892256
D-AsparagineN[C@H](CC(N)=O)C(O)=O1207.9Standard non polar33892256
D-AsparagineN[C@H](CC(N)=O)C(O)=O1931.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Asparagine,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](N)CC(N)=O1480.3Semi standard non polar33892256
D-Asparagine,1TMS,isomer #2C[Si](C)(C)N[C@H](CC(N)=O)C(=O)O1554.1Semi standard non polar33892256
D-Asparagine,1TMS,isomer #3C[Si](C)(C)NC(=O)C[C@@H](N)C(=O)O1575.0Semi standard non polar33892256
D-Asparagine,2TMS,isomer #1C[Si](C)(C)N[C@H](CC(N)=O)C(=O)O[Si](C)(C)C1577.0Semi standard non polar33892256
D-Asparagine,2TMS,isomer #1C[Si](C)(C)N[C@H](CC(N)=O)C(=O)O[Si](C)(C)C1579.7Standard non polar33892256
D-Asparagine,2TMS,isomer #2C[Si](C)(C)NC(=O)C[C@@H](N)C(=O)O[Si](C)(C)C1552.7Semi standard non polar33892256
D-Asparagine,2TMS,isomer #2C[Si](C)(C)NC(=O)C[C@@H](N)C(=O)O[Si](C)(C)C1668.8Standard non polar33892256
D-Asparagine,2TMS,isomer #3C[Si](C)(C)NC(=O)C[C@@H](N[Si](C)(C)C)C(=O)O1647.5Semi standard non polar33892256
D-Asparagine,2TMS,isomer #3C[Si](C)(C)NC(=O)C[C@@H](N[Si](C)(C)C)C(=O)O1676.0Standard non polar33892256
D-Asparagine,2TMS,isomer #4C[Si](C)(C)N([C@H](CC(N)=O)C(=O)O)[Si](C)(C)C1734.3Semi standard non polar33892256
D-Asparagine,2TMS,isomer #4C[Si](C)(C)N([C@H](CC(N)=O)C(=O)O)[Si](C)(C)C1633.9Standard non polar33892256
D-Asparagine,2TMS,isomer #5C[Si](C)(C)N(C(=O)C[C@@H](N)C(=O)O)[Si](C)(C)C1715.3Semi standard non polar33892256
D-Asparagine,2TMS,isomer #5C[Si](C)(C)N(C(=O)C[C@@H](N)C(=O)O)[Si](C)(C)C1689.0Standard non polar33892256
D-Asparagine,3TMS,isomer #1C[Si](C)(C)NC(=O)C[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1668.6Semi standard non polar33892256
D-Asparagine,3TMS,isomer #1C[Si](C)(C)NC(=O)C[C@@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1696.3Standard non polar33892256
D-Asparagine,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C1729.5Semi standard non polar33892256
D-Asparagine,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C1687.5Standard non polar33892256
D-Asparagine,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C1670.2Semi standard non polar33892256
D-Asparagine,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C1739.7Standard non polar33892256
D-Asparagine,3TMS,isomer #4C[Si](C)(C)N[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1749.3Semi standard non polar33892256
D-Asparagine,3TMS,isomer #4C[Si](C)(C)N[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1717.5Standard non polar33892256
D-Asparagine,3TMS,isomer #5C[Si](C)(C)NC(=O)C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1799.7Semi standard non polar33892256
D-Asparagine,3TMS,isomer #5C[Si](C)(C)NC(=O)C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1755.2Standard non polar33892256
D-Asparagine,4TMS,isomer #1C[Si](C)(C)N[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1767.5Semi standard non polar33892256
D-Asparagine,4TMS,isomer #1C[Si](C)(C)N[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1789.1Standard non polar33892256
D-Asparagine,4TMS,isomer #2C[Si](C)(C)NC(=O)C[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1813.2Semi standard non polar33892256
D-Asparagine,4TMS,isomer #2C[Si](C)(C)NC(=O)C[C@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1800.9Standard non polar33892256
D-Asparagine,4TMS,isomer #3C[Si](C)(C)N(C(=O)C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1878.6Semi standard non polar33892256
D-Asparagine,4TMS,isomer #3C[Si](C)(C)N(C(=O)C[C@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1849.9Standard non polar33892256
D-Asparagine,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1952.7Semi standard non polar33892256
D-Asparagine,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1906.5Standard non polar33892256
D-Asparagine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC(N)=O1705.2Semi standard non polar33892256
D-Asparagine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@H](CC(N)=O)C(=O)O1796.6Semi standard non polar33892256
D-Asparagine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](N)C(=O)O1813.3Semi standard non polar33892256
D-Asparagine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C2018.7Semi standard non polar33892256
D-Asparagine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@H](CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C1977.5Standard non polar33892256
D-Asparagine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C1995.6Semi standard non polar33892256
D-Asparagine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](N)C(=O)O[Si](C)(C)C(C)(C)C2045.0Standard non polar33892256
D-Asparagine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O2106.3Semi standard non polar33892256
D-Asparagine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O2028.6Standard non polar33892256
D-Asparagine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2171.1Semi standard non polar33892256
D-Asparagine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@H](CC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2037.3Standard non polar33892256
D-Asparagine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C2124.3Semi standard non polar33892256
D-Asparagine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](N)C(=O)O)[Si](C)(C)C(C)(C)C2100.7Standard non polar33892256
D-Asparagine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2297.4Semi standard non polar33892256
D-Asparagine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2256.1Standard non polar33892256
D-Asparagine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2388.8Semi standard non polar33892256
D-Asparagine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2311.7Standard non polar33892256
D-Asparagine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2310.9Semi standard non polar33892256
D-Asparagine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2364.2Standard non polar33892256
D-Asparagine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2394.3Semi standard non polar33892256
D-Asparagine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2325.7Standard non polar33892256
D-Asparagine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2435.4Semi standard non polar33892256
D-Asparagine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2322.4Standard non polar33892256
D-Asparagine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2591.2Semi standard non polar33892256
D-Asparagine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2534.1Standard non polar33892256
D-Asparagine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=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)C2641.7Semi standard non polar33892256
D-Asparagine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=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)C2528.0Standard non polar33892256
D-Asparagine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2730.7Semi standard non polar33892256
D-Asparagine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2606.8Standard non polar33892256
D-Asparagine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2942.3Semi standard non polar33892256
D-Asparagine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2795.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-Asparagine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9100000000-5881591331bd059b7e7d2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Asparagine GC-MS (1 TMS) - 70eV, Positivesplash10-000i-9200000000-486021baa3768a16df832017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Asparagine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 10V, Positive-QTOFsplash10-015i-9700000000-74565d33539905a7f4e32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 20V, Positive-QTOFsplash10-00dr-9100000000-439d8b494bcc2c6575842016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 40V, Positive-QTOFsplash10-0006-9000000000-3d057971482c08a22ae12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 10V, Negative-QTOFsplash10-001i-4900000000-44107cc9e625603aa1d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 20V, Negative-QTOFsplash10-0016-9300000000-887eb70e6788b4b7c5132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 40V, Negative-QTOFsplash10-0006-9000000000-d76a7af45b6c734717942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 10V, Negative-QTOFsplash10-03di-1900000000-831feb8b7ce011d73c8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 20V, Negative-QTOFsplash10-0076-9200000000-1bed3281e3ab973b18412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 40V, Negative-QTOFsplash10-0006-9000000000-b990d7063181be79cb692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 10V, Positive-QTOFsplash10-00xr-9300000000-e07b80cc3c9fd3b9281d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 20V, Positive-QTOFsplash10-00di-9000000000-5c032b7eeb69c02138272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Asparagine 40V, Positive-QTOFsplash10-0006-9000000000-a7471da8aeb0443ffb992021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03943
Phenol Explorer Compound IDNot Available
FooDB IDFDB011935
KNApSAcK IDNot Available
Chemspider ID388679
KEGG Compound IDC01905
BioCyc IDCPD-3633
BiGG IDNot Available
Wikipedia LinkAsparagine
METLIN IDNot Available
PubChem Compound439600
PDB IDDSG
ChEBI ID28159
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1346781
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .