Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for 2,3-Diaminopropionic acid (HMDB0002006)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:31 UTC
Update Date2023-02-21 17:16:02 UTC
HMDB IDHMDB0002006
Secondary Accession Numbers
  • HMDB02006
Metabolite Identification
Common Name2,3-Diaminopropionic acid
Description2,3-Diaminopropionic acid, also known as L-2,3-diaminopropanoate or Dpr, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,3-Diaminopropionic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,3-Diaminopropionic acid (2,3-diaminopropionate) is a non-proteinogenic amino acid found in certain secondary metabolites, including zwittermicin A and tuberactinomycin.2,3-Diaminopropionate is formed by the pyridoxal phosphate (PLP) mediated amination of serine. 2,3-Diaminopropionic acid exists in all living organisms, ranging from bacteria to humans.
Structure
Data?1676999762
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002006 (2,3-Diaminopropionic acid)


  Mrv1652305261923552D          

  7  6  0  0  1  0            999 V2000
   18.6049   -4.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8905   -2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   -3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   -5.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1760   -4.1579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1760   -4.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8905   -3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  3  1  6  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0002006 (2,3-Diaminopropionic acid)

HMDB0002006
     RDKit          3D
2,3-Diaminopropionic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.1263    0.7746    0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    0.0548   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.1975    0.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6183    1.0462    0.6957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.0447   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -2.1609   -0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -0.6584   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    1.5545    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.0989    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.9022   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.6550   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.7694    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    1.5450   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.9407    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -0.9364    0.1164 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  1
  4 13  1  0
  4 14  1  0
  7 15  1  0
M  END
Download

3D SDF for HMDB0002006 (2,3-Diaminopropionic acid)


  Mrv1652305261923552D          

  7  6  0  0  1  0            999 V2000
   18.6049   -4.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8905   -2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   -3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4615   -5.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1760   -4.1579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1760   -4.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8905   -3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  3  1  6  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002006

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
PECYZEOJVXMISF-REOHCLBHSA-N

> <FORMULA>
C3H8N2O2

> <MOLECULAR_WEIGHT>
104.1078

> <EXACT_MASS>
104.05857751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.88329737678502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-diaminopropanoic acid

> <ALOGPS_LOGP>
-3.88

> <JCHEM_LOGP>
-4.021651370053583

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1010375086495974

> <JCHEM_PKA_STRONGEST_BASIC>
9.568559967525095

> <JCHEM_POLAR_SURFACE_AREA>
89.33999999999999

> <JCHEM_REFRACTIVITY>
23.6985

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-2,3-diaminopropionic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002006 (2,3-Diaminopropionic acid)

HMDB0002006
     RDKit          3D
2,3-Diaminopropionic acid
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.1263    0.7746    0.0996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    0.0548   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.1975    0.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6183    1.0462    0.6957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.0447   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -2.1609   -0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   -0.6584   -0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765    1.5545    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233    0.0989    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.9022   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.6550   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -0.7694    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    1.5450   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.9407    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -0.9364    0.1164 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  1
  4 13  1  0
  4 14  1  0
  7 15  1  0
M  END
Download

PDB for HMDB0002006 (2,3-Diaminopropionic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      34.729  -7.761   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      33.396  -5.452   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      30.728  -6.992   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      30.728 -10.071   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      32.062  -7.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.062  -9.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.396  -6.992   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    5                                                            
CONECT    4    6                                                            
CONECT    5    3    6    7                                                  
CONECT    6    4    5                                                       
CONECT    7    1    2    5                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0002006 (2,3-Diaminopropionic acid)

COMPND    HMDB0002006
HETATM    1  N1  UNL     1      -2.126   0.775   0.100  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.137   0.055  -0.668  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.064  -0.197   0.235  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.618   1.046   0.696  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.076  -1.045  -0.455  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.655  -2.161  -0.890  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.399  -0.658  -0.623  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.677   1.555   0.614  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.623   0.099   0.691  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.576  -0.902  -0.999  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.825   0.655  -1.522  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.248  -0.769   1.141  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.185   1.545  -0.014  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.166   0.941   1.578  1.00  0.00           H  
HETATM   15  H8  UNL     1       3.048  -0.936   0.116  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3   10   11
CONECT    3    4    5   12
CONECT    4   13   14
CONECT    5    6    6    7
CONECT    7   15
END
Download

SMILES for HMDB0002006 (2,3-Diaminopropionic acid)

NC[C@H](N)C(O)=O
Download

INCHI for HMDB0002006 (2,3-Diaminopropionic acid)

InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DprChEBI
L-2,3-DiaminopropanoateChEBI
L-2,3-Diaminopropanoic acidChEBI
L-2,3-DiaminopropionateChEBI
L-2,3-Diaminopropionic acidChEBI
3-Amino-L-alanineKegg
(S)-2,3-DiaminopropanoateKegg
(S)-2,3-Diaminopropanoic acidGenerator
2,3-DiaminopropionateGenerator
2,3-Diaminopropanoic acidMeSH
2,3-Diaminopropionic acid, (D)-isomerMeSH
2,3-Diaminopropionic acid, (DL)-isomerMeSH
2,3-Diaminopropionic acid, (DL)-isomer, monohydrochlorideMeSH
2,3-Diaminopropionic acid, (L)-isomerMeSH
2,3-Diaminopropionic acid, (L)-isomer, monohydrochlorideMeSH
2-Amino-beta-alanineMeSH
3-AminoalanineMeSH
alpha,beta-Diaminopropionic acidMeSH
beta-AminoalanineMeSH
(2S)-2,3-DiaminopropanoateHMDB
(2S)-2,3-Diaminopropanoic acidHMDB
2,3-Diamino-propionateGenerator, HMDB
2,3-Diaminopropionic acidMeSH
Chemical FormulaC3H8N2O2
Average Molecular Weight104.1078
Monoisotopic Molecular Weight104.05857751
IUPAC Name(2S)-2,3-diaminopropanoic acid
Traditional NameL-2,3-diaminopropionic acid
CAS Registry Number4033-39-0
SMILES
NC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1
InChI KeyPECYZEOJVXMISF-REOHCLBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available118.9http://allccs.zhulab.cn/database/detail?ID=AllCCS00002058
[M+H]+Not Available138.1http://allccs.zhulab.cn/database/detail?ID=AllCCS00002058
Predicted Molecular Properties
PropertyValueSource
Water Solubility352 g/LALOGPS
logP-3.9ALOGPS
logP-4ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)2.1ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.7 m³·mol⁻¹ChemAxon
Polarizability9.88 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]+120.96531661259
DarkChem[M-H]-115.3731661259
DeepCCS[M+H]+120.46330932474
DeepCCS[M-H]-117.66330932474
DeepCCS[M-2H]-154.12130932474
DeepCCS[M+Na]+128.7730932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+131.232859911
AllCCS[M+Na]+132.432859911
AllCCS[M-H]-119.832859911
AllCCS[M+Na-2H]-123.732859911
AllCCS[M+HCOO]-127.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Diaminopropionic acidNC[C@H](N)C(O)=O1828.8Standard polar33892256
2,3-Diaminopropionic acidNC[C@H](N)C(O)=O1112.7Standard non polar33892256
2,3-Diaminopropionic acidNC[C@H](N)C(O)=O1627.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Diaminopropionic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CN1228.2Semi standard non polar33892256
2,3-Diaminopropionic acid,1TMS,isomer #2C[Si](C)(C)NC[C@H](N)C(=O)O1363.4Semi standard non polar33892256
2,3-Diaminopropionic acid,1TMS,isomer #3C[Si](C)(C)N[C@@H](CN)C(=O)O1326.3Semi standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #1C[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C1353.7Semi standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #1C[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C1317.6Standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #1C[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C2053.5Standard polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #2C[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C1342.4Semi standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #2C[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C1358.9Standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #2C[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C2071.2Standard polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #3C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O1448.2Semi standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #3C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O1382.5Standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #3C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O1895.2Standard polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #4C[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C1541.4Semi standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #4C[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C1467.7Standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #4C[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C2348.2Standard polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #5C[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C1485.2Semi standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #5C[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C1432.4Standard non polar33892256
2,3-Diaminopropionic acid,2TMS,isomer #5C[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C1998.3Standard polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #1C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1439.0Semi standard non polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #1C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1470.2Standard non polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #1C[Si](C)(C)NC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1606.1Standard polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C)[Si](C)(C)C1506.9Semi standard non polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C)[Si](C)(C)C1518.9Standard non polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C)[Si](C)(C)C1793.7Standard polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C)[Si](C)(C)C1558.0Semi standard non polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C)[Si](C)(C)C1594.7Standard non polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C)[Si](C)(C)C1861.8Standard polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #4C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1626.4Semi standard non polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #4C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1574.3Standard non polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #4C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O1791.0Standard polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #5C[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1594.3Semi standard non polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #5C[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1551.1Standard non polar33892256
2,3-Diaminopropionic acid,3TMS,isomer #5C[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1722.9Standard polar33892256
2,3-Diaminopropionic acid,4TMS,isomer #1C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1632.2Semi standard non polar33892256
2,3-Diaminopropionic acid,4TMS,isomer #1C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1644.3Standard non polar33892256
2,3-Diaminopropionic acid,4TMS,isomer #1C[Si](C)(C)N[C@@H](CN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1603.8Standard polar33892256
2,3-Diaminopropionic acid,4TMS,isomer #2C[Si](C)(C)NC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1606.3Semi standard non polar33892256
2,3-Diaminopropionic acid,4TMS,isomer #2C[Si](C)(C)NC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1617.1Standard non polar33892256
2,3-Diaminopropionic acid,4TMS,isomer #2C[Si](C)(C)NC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1578.3Standard polar33892256
2,3-Diaminopropionic acid,4TMS,isomer #3C[Si](C)(C)N(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1746.7Semi standard non polar33892256
2,3-Diaminopropionic acid,4TMS,isomer #3C[Si](C)(C)N(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1724.0Standard non polar33892256
2,3-Diaminopropionic acid,4TMS,isomer #3C[Si](C)(C)N(C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1697.0Standard polar33892256
2,3-Diaminopropionic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1871.8Semi standard non polar33892256
2,3-Diaminopropionic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1767.9Standard non polar33892256
2,3-Diaminopropionic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1581.1Standard polar33892256
2,3-Diaminopropionic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CN1474.8Semi standard non polar33892256
2,3-Diaminopropionic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[C@H](N)C(=O)O1600.8Semi standard non polar33892256
2,3-Diaminopropionic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CN)C(=O)O1586.7Semi standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C(C)(C)C1790.5Semi standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C(C)(C)C1762.1Standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CN)C(=O)O[Si](C)(C)C(C)(C)C2109.7Standard polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1810.1Semi standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1804.7Standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2158.7Standard polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1937.9Semi standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O1819.1Standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O2016.9Standard polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C1965.0Semi standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C1889.7Standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C2291.9Standard polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C(C)(C)C1915.6Semi standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C(C)(C)C1841.3Standard non polar33892256
2,3-Diaminopropionic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CN)C(=O)O)[Si](C)(C)C(C)(C)C2025.4Standard polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2076.8Semi standard non polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2083.3Standard non polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1987.9Standard polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2142.9Semi standard non polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2129.1Standard non polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2048.0Standard polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2183.9Semi standard non polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2194.8Standard non polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2117.8Standard polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2282.2Semi standard non polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2171.5Standard non polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2090.3Standard polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2250.4Semi standard non polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2157.9Standard non polar33892256
2,3-Diaminopropionic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2045.2Standard polar33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2494.7Semi standard non polar33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2401.7Standard non polar33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2095.2Standard polar33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[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)C2465.0Semi standard non polar33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[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)C2381.0Standard non polar33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC[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)C2079.3Standard polar33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(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)C2571.4Semi standard non polar33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(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)C2477.7Standard non polar33892256
2,3-Diaminopropionic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(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)C2123.4Standard polar33892256
2,3-Diaminopropionic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN([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)C2850.5Semi standard non polar33892256
2,3-Diaminopropionic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN([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)C2673.3Standard non polar33892256
2,3-Diaminopropionic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CN([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)C2162.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Diaminopropionic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-9000000000-c5fc8b7f3049c78db2592017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Diaminopropionic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0089-9400000000-ac9c548fe4984f658b4d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Diaminopropionic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-000i-9100000000-0d9790594001471b30ed2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-00di-9100000000-afc3c837d4193aee82882012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0pi9-9700000000-9694425dfef5b5a9b6a82012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Negative-QTOFsplash10-0ab9-9000000000-47e5a6d43d4dd903ad2a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Negative-QTOFsplash10-0umi-9200000000-cdbef0d4f417da3f4d682021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Negative-QTOFsplash10-0pb9-9500000000-453d4ec5b3b3fffa75c02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 35V, Negative-QTOFsplash10-0uk9-9700000000-556093b8c1142db10ca32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Positive-QTOFsplash10-0006-9000000000-28b689d61557d0156a332021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Positive-QTOFsplash10-0006-9000000000-729b5b8797f416bce2132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Positive-QTOFsplash10-052r-9000000000-b1c23d0d8fa20eb4b0502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Positive-QTOFsplash10-0006-9000000000-2079e63ab371d840a83b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Positive-QTOFsplash10-052f-9000000000-3f1fb8b7029a044c119e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Positive-QTOFsplash10-052r-9000000000-168277f796b98136571f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Positive-QTOFsplash10-0006-9000000000-deccf086827986dca60b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Positive-QTOFsplash10-000i-9000000000-bf1eba665b4e9f152c2f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Positive-QTOFsplash10-0006-9000000000-89f7476682642125bf802021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Positive-QTOFsplash10-0a4r-9300000000-ab5e7bbdd93c337080142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Positive-QTOFsplash10-0a4l-9000000000-9a0039635b417ed575052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Positive-QTOFsplash10-0006-9000000000-092731a1c0c67993ca402017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Negative-QTOFsplash10-0udi-3900000000-06bcb0fa2d300aaf959b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Negative-QTOFsplash10-0udr-9800000000-aa154fa977a53ab8cfad2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Negative-QTOFsplash10-0abl-9000000000-a1904446aa10d46b72282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 10V, Positive-QTOFsplash10-0a4i-9100000000-bf29a0689dc1d006323e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 20V, Positive-QTOFsplash10-0a4l-9000000000-8630c46c35decca03a432021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Diaminopropionic acid 40V, Positive-QTOFsplash10-0006-9000000000-7df0d544cdfbca8fa8832021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 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 (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected and Quantified<1 nmol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022790
KNApSAcK IDNot Available
Chemspider ID87849
KEGG Compound IDC03401
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,3-Diaminopropionic_acid
METLIN ID6429
PubChem Compound97328
PDB IDNot Available
ChEBI ID16303
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Cheema PS, Malathi K, Padmanaban G, Sarma PS: The neurotoxicity of beta-N-oxalyl-L-alphabeta-diaminopropionic acid, the neurotoxin from the pulse Lathyrus sativus. Biochem J. 1969 Mar;112(1):29-33. [PubMed:5774501 ]