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Showing metabocard for 3-Chloro-D-alanine (HMDB0243713)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:57:04 UTC
Update Date2021-09-26 22:50:56 UTC
HMDB IDHMDB0243713
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Chloro-D-alanine
Description3-Chloro-D-alanine, also known as beta-chloroalanine, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on 3-Chloro-D-alanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-chloro-d-alanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Chloro-D-alanine 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 HMDB0243713 (3-Chloro-D-alanine)


  Mrv1572004251602122D          

  7  6  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    1.2375    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
M  END
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3D MOL for HMDB0243713 (3-Chloro-D-alanine)

HMDB0245838
     RDKit          3D
3-Chloroalaninate
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.1320    1.3902   -0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -0.0077   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -0.3226    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.6481    0.2924 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.8375   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -2.0821   -0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -0.2412   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.8998    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    1.7982   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -0.2869   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.0523    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.3843    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -0.6263    0.6777 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  7 13  1  0
M  END
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3D SDF for HMDB0243713 (3-Chloro-D-alanine)


  Mrv1572004251602122D          

  7  6  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    1.2375    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243713

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)

> <INCHI_KEY>
ASBJGPTTYPEMLP-UHFFFAOYSA-N

> <FORMULA>
C3H6ClNO2

> <MOLECULAR_WEIGHT>
123.54

> <EXACT_MASS>
123.0087061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.513632711671097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-chloropropanoic acid

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-2.5328992268170216

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7038733419705379

> <JCHEM_PKA_STRONGEST_BASIC>
8.516486842376407

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
25.092000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-chloropropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243713 (3-Chloro-D-alanine)

HMDB0245838
     RDKit          3D
3-Chloroalaninate
 13 12  0  0  0  0  0  0  0  0999 V2000
   -0.1320    1.3902   -0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760   -0.0077   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -0.3226    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    0.6481    0.2924 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.8375   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -2.0821   -0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -0.2412   -0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.8998    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    1.7982   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -0.2869   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.0523    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.3843    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8775   -0.6263    0.6777 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0243713 (3-Chloro-D-alanine)

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       2.310   4.001   0.000  0.00  0.00          Cl+0
HETATM    5  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    3                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0243713 (3-Chloro-D-alanine)

COMPND    HMDB0243713
HETATM    1  N1  UNL     1      -1.075  -1.239   0.012  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.119  -0.224  -0.293  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.754   1.126  -0.044  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -2.180   1.395  -1.033  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.144  -0.343   0.444  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.319  -1.276   1.263  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.133   0.597   0.214  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.595  -1.124   0.882  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.824  -2.193  -0.256  1.00  0.00           H  
HETATM   10  H3  UNL     1       0.108  -0.303  -1.392  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.973   1.187   1.052  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.004   1.893  -0.324  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.813   0.504  -0.526  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    5   10
CONECT    3    4   11   12
CONECT    5    6    6    7
CONECT    7   13
END
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SMILES for HMDB0243713 (3-Chloro-D-alanine)

NC(CCl)C(O)=O
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INCHI for HMDB0243713 (3-Chloro-D-alanine)

InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Chloro-DL-alanineChEBI
beta-Chloro-DL-alanineChEBI
beta-ChloroalanineChEBI
DL-3-ChloroalanineChEBI
b-Chloro-DL-alanineGenerator
Β-chloro-DL-alanineGenerator
b-ChloroalanineGenerator
Β-chloroalanineGenerator
3-Chloroalanine, (D-ala)-isomerHMDB
3-Chloroalanine hydrochloride, (D-ala)-isomerHMDB
beta-Chloro-D-alanineHMDB
3-Chloroalanine hydrochloride, (DL-ala)-isomerHMDB
N-ChloroalanineHMDB
3-Chloroalanine, (DL-ala)-isomerHMDB
beta-Chloro-L-alanineHMDB
3-Chloroalanine, (L-ala)-isomerHMDB
3-Chloroalanine hydrochloride, (L-ala)-isomerHMDB
2-Amino-3-chloropropanoateHMDB
3-ChloroalanineHMDB
3-chloro-D-AlanineMeSH
Chemical FormulaC3H6ClNO2
Average Molecular Weight123.54
Monoisotopic Molecular Weight123.0087061
IUPAC Name2-amino-3-chloropropanoic acid
Traditional Name2-amino-3-chloropropanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCl)C(O)=O
InChI Identifier
InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)
InChI KeyASBJGPTTYPEMLP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alkyl chloride
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Alkyl halide
  • 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-2.8ALOGPS
logP-2.5ChemAxon
logS0.27ALOGPS
pKa (Strongest Acidic)1.7ChemAxon
pKa (Strongest Basic)8.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.09 m³·mol⁻¹ChemAxon
Polarizability10.51 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]+131.14730932474
DeepCCS[M-H]-128.34930932474
DeepCCS[M-2H]-164.74730932474
DeepCCS[M+Na]+139.34930932474
AllCCS[M+H]+130.532859911
AllCCS[M+H-H2O]+126.432859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.532859911
AllCCS[M-H]-128.232859911
AllCCS[M+Na-2H]-132.232859911
AllCCS[M+HCOO]-136.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Chloro-D-alanineNC(CCl)C(O)=O1483.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Chloro-D-alanine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCl1139.5Semi standard non polar33892256
3-Chloro-D-alanine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCl1095.8Standard non polar33892256
3-Chloro-D-alanine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCl1919.4Standard polar33892256
3-Chloro-D-alanine,1TMS,isomer #2C[Si](C)(C)NC(CCl)C(=O)O1280.2Semi standard non polar33892256
3-Chloro-D-alanine,1TMS,isomer #2C[Si](C)(C)NC(CCl)C(=O)O1109.1Standard non polar33892256
3-Chloro-D-alanine,1TMS,isomer #2C[Si](C)(C)NC(CCl)C(=O)O1875.4Standard polar33892256
3-Chloro-D-alanine,2TMS,isomer #1C[Si](C)(C)NC(CCl)C(=O)O[Si](C)(C)C1304.4Semi standard non polar33892256
3-Chloro-D-alanine,2TMS,isomer #1C[Si](C)(C)NC(CCl)C(=O)O[Si](C)(C)C1240.4Standard non polar33892256
3-Chloro-D-alanine,2TMS,isomer #1C[Si](C)(C)NC(CCl)C(=O)O[Si](C)(C)C1444.9Standard polar33892256
3-Chloro-D-alanine,2TMS,isomer #2C[Si](C)(C)N(C(CCl)C(=O)O)[Si](C)(C)C1490.7Semi standard non polar33892256
3-Chloro-D-alanine,2TMS,isomer #2C[Si](C)(C)N(C(CCl)C(=O)O)[Si](C)(C)C1324.4Standard non polar33892256
3-Chloro-D-alanine,2TMS,isomer #2C[Si](C)(C)N(C(CCl)C(=O)O)[Si](C)(C)C1629.3Standard polar33892256
3-Chloro-D-alanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CCl)N([Si](C)(C)C)[Si](C)(C)C1510.0Semi standard non polar33892256
3-Chloro-D-alanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CCl)N([Si](C)(C)C)[Si](C)(C)C1390.8Standard non polar33892256
3-Chloro-D-alanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CCl)N([Si](C)(C)C)[Si](C)(C)C1431.6Standard polar33892256
3-Chloro-D-alanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCl1371.2Semi standard non polar33892256
3-Chloro-D-alanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCl1312.4Standard non polar33892256
3-Chloro-D-alanine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCl2041.6Standard polar33892256
3-Chloro-D-alanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCl)C(=O)O1523.7Semi standard non polar33892256
3-Chloro-D-alanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCl)C(=O)O1348.6Standard non polar33892256
3-Chloro-D-alanine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCl)C(=O)O1969.0Standard polar33892256
3-Chloro-D-alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCl)C(=O)O[Si](C)(C)C(C)(C)C1742.6Semi standard non polar33892256
3-Chloro-D-alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCl)C(=O)O[Si](C)(C)C(C)(C)C1691.0Standard non polar33892256
3-Chloro-D-alanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCl)C(=O)O[Si](C)(C)C(C)(C)C1730.4Standard polar33892256
3-Chloro-D-alanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CCl)C(=O)O)[Si](C)(C)C(C)(C)C1902.9Semi standard non polar33892256
3-Chloro-D-alanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CCl)C(=O)O)[Si](C)(C)C(C)(C)C1758.3Standard non polar33892256
3-Chloro-D-alanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CCl)C(=O)O)[Si](C)(C)C(C)(C)C1804.9Standard polar33892256
3-Chloro-D-alanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2145.1Semi standard non polar33892256
3-Chloro-D-alanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2048.8Standard non polar33892256
3-Chloro-D-alanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1825.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-D-alanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-939dc63b45214f2e2fcd2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-D-alanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-D-alanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Chloro-D-alanine 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 - 3-Chloro-D-alanine 10V, Positive-QTOFsplash10-004i-9400000000-1ffebb3c95ea7d72a2182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 20V, Positive-QTOFsplash10-004i-9200000000-767af15fb95421b0a32e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 40V, Positive-QTOFsplash10-01tc-9000000000-81821cded13ce168e43d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 10V, Negative-QTOFsplash10-00di-2900000000-d461f439e37ec9fdc7812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 20V, Negative-QTOFsplash10-0079-9500000000-16e41d4bb6dde92bd4712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 40V, Negative-QTOFsplash10-007c-9100000000-f34f1889695ffb9f6bd62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 10V, Positive-QTOFsplash10-004i-9000000000-8106d28a29c5546df12e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 20V, Positive-QTOFsplash10-004i-9000000000-efa2fd006e72b564cdd62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 40V, Positive-QTOFsplash10-03di-9000000000-208128f0d9544c7687432021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 10V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Chloro-D-alanine 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDNot Available
Chemspider ID77
KEGG Compound IDNot Available
BioCyc ID3-CHLORO-DL-ALANINE
BiGG IDNot Available
Wikipedia LinkChloroalanine
METLIN IDNot Available
PubChem Compound78
PDB IDNot Available
ChEBI ID88164
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 ]