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Showing metabocard for L-2-Amino-4-methylenepentanedioic acid (HMDB0029433)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:23 UTC
Update Date2023-02-21 17:18:46 UTC
HMDB IDHMDB0029433
Secondary Accession Numbers
  • HMDB29433
Metabolite Identification
Common NameL-2-Amino-4-methylenepentanedioic acid
DescriptionL-2-Amino-4-methylenepentanedioic acid, also known as 4-methylene-DL-glutamic acid or (2S,3S)-(3-2H1)-4-methyleneglutamic acid, 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 a significant number of articles have been published on L-2-Amino-4-methylenepentanedioic acid.
Structure
Data?1676999926
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029433 (L-2-Amino-4-methylenepentanedioic acid)


  Mrv0541 05061304462D          

 11 10  0  0  0  0            999 V2000
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for HMDB0029433 (L-2-Amino-4-methylenepentanedioic acid)

HMDB0029433
     RDKit          3D
L-2-Amino-4-methylenepentanedioic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.5154    1.2492   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.5756   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.8503    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -0.3822    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.8263   -0.9070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -0.0268    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    0.3907    2.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.1464    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.3798    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -0.5432   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -1.1304    1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    1.9781   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    1.1289   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    1.6989   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.1231    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -1.2061    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.4158   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    0.0286   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.9204    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -2.0462    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
 11 20  1  0
M  END
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3D SDF for HMDB0029433 (L-2-Amino-4-methylenepentanedioic acid)


  Mrv0541 05061304462D          

 11 10  0  0  0  0            999 V2000
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029433

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
RCCMXKJGURLWPB-UHFFFAOYSA-N

> <FORMULA>
C6H9NO4

> <MOLECULAR_WEIGHT>
159.14

> <EXACT_MASS>
159.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.478610466679998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-methylidenepentanedioic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-2.7880768191545924

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.394390435466313

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9310253598321423

> <JCHEM_PKA_STRONGEST_BASIC>
9.484322818041457

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
35.6656

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyleneglutamic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0029433 (L-2-Amino-4-methylenepentanedioic acid)

HMDB0029433
     RDKit          3D
L-2-Amino-4-methylenepentanedioic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.5154    1.2492   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.5756   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.8503    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786   -0.3822    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.8263   -0.9070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -0.0268    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    0.3907    2.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.1464    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -0.3798    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -0.5432   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -1.1304    1.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    1.9781   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    1.1289   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    1.6989   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.1231    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -1.2061    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.4158   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239    0.0286   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -0.9204    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -2.0462    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0029433 (L-2-Amino-4-methylenepentanedioic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    5                                                  
CONECT    4    2    6    7                                                  
CONECT    5    3    8    9                                                  
CONECT    6    4   10   11                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0029433 (L-2-Amino-4-methylenepentanedioic acid)

COMPND    HMDB0029433
HETATM    1  C1  UNL     1      -1.515   1.249  -1.458  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.271   0.576  -0.356  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.008   0.850   0.336  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.879  -0.382   0.444  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.148  -0.826  -0.907  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.166  -0.027   1.060  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.211   0.391   2.238  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.339  -0.146   0.357  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.247  -0.380   0.114  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.303  -0.543  -0.541  1.00  0.00           O  
HETATM   11  O4  UNL     1      -2.060  -1.130   1.272  1.00  0.00           O  
HETATM   12  H1  UNL     1      -0.812   1.978  -1.849  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.419   1.129  -2.045  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.550   1.699  -0.104  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.271   1.123   1.396  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.360  -1.206   0.965  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.373  -1.416  -1.273  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.324   0.029  -1.480  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.980  -0.920   0.411  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.439  -2.046   1.419  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    9
CONECT    3    4   14   15
CONECT    4    5    6   16
CONECT    5   17   18
CONECT    6    7    7    8
CONECT    8   19
CONECT    9   10   10   11
CONECT   11   20
END
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SMILES for HMDB0029433 (L-2-Amino-4-methylenepentanedioic acid)

NC(CC(=C)C(O)=O)C(O)=O
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INCHI for HMDB0029433 (L-2-Amino-4-methylenepentanedioic acid)

InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Methylene-DL-glutamic acidChEBI
gamma-Methylene glutamic acidChEBI
4-Methylene-DL-glutamateGenerator
g-Methylene glutamateGenerator
g-Methylene glutamic acidGenerator
gamma-Methylene glutamateGenerator
Γ-methylene glutamateGenerator
Γ-methylene glutamic acidGenerator
L-2-Amino-4-methylenepentanedioateGenerator
4-Methylene glutamic acidHMDB
4-Methylene-L-glutamateHMDB
4-Methylidene glutamic acidHMDB
4-MethyleneglutamateHMDB
(2S,3S)-(3-2H1)-4-Methyleneglutamic acidHMDB
4-Methyleneglutamic acid, (L-glu)-isomerHMDB
4-Methyleneglutamic acid, sodium salt, (L-glu)-isomerHMDB
(2S,3R)-(2,3-2H2)-4-Methyleneglutamic acidHMDB
4-Methyleneglutamic acidHMDB
Chemical FormulaC6H9NO4
Average Molecular Weight159.14
Monoisotopic Molecular Weight159.053157781
IUPAC Name2-amino-4-methylidenepentanedioic acid
Traditional Name4-methyleneglutamic acid
CAS Registry Number16804-57-2
SMILES
NC(CC(=C)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)
InChI KeyRCCMXKJGURLWPB-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 fatty acid
  • Branched fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Amino acid
  • Carboxylic acid
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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
Water Solubility70.5 g/LALOGPS
logP-3.2ALOGPS
logP-2.8ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)1.93ChemAxon
pKa (Strongest Basic)9.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.67 m³·mol⁻¹ChemAxon
Polarizability14.48 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]+136.05731661259
DarkChem[M-H]-130.70631661259
DeepCCS[M+H]+127.59530932474
DeepCCS[M-H]-123.76530932474
DeepCCS[M-2H]-161.33830932474
DeepCCS[M+Na]+136.69730932474
AllCCS[M+H]+137.032859911
AllCCS[M+H-H2O]+133.032859911
AllCCS[M+NH4]+140.732859911
AllCCS[M+Na]+141.732859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-133.532859911

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, 2022.1.07 minutes32390414
Predicted by Siyang on May 30, 20229.5761 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.99 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid377.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid509.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid325.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid48.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid193.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid63.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid286.9 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 Acid230.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)780.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid612.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid719.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid194.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid251.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate660.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA456.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water421.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-2-Amino-4-methylenepentanedioic acidNC(CC(=C)C(O)=O)C(O)=O2327.2Standard polar33892256
L-2-Amino-4-methylenepentanedioic acidNC(CC(=C)C(O)=O)C(O)=O1243.5Standard non polar33892256
L-2-Amino-4-methylenepentanedioic acidNC(CC(=C)C(O)=O)C(O)=O1765.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-2-Amino-4-methylenepentanedioic acid,1TMS,isomer #1C=C(CC(N)C(=O)O)C(=O)O[Si](C)(C)C1493.6Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,1TMS,isomer #2C=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)O1535.2Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,1TMS,isomer #3C=C(CC(N[Si](C)(C)C)C(=O)O)C(=O)O1607.5Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,2TMS,isomer #1C=C(CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1567.0Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,2TMS,isomer #2C=C(CC(N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C1643.7Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,2TMS,isomer #3C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O1635.2Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,2TMS,isomer #4C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1813.1Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TMS,isomer #1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1661.5Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TMS,isomer #1C=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1691.8Standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TMS,isomer #2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1816.9Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TMS,isomer #2C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1781.8Standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TMS,isomer #3C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1819.5Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TMS,isomer #3C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1695.6Standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,4TMS,isomer #1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1843.1Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,4TMS,isomer #1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1806.7Standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,1TBDMS,isomer #1C=C(CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C1728.1Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,1TBDMS,isomer #2C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O1784.0Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,1TBDMS,isomer #3C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O1845.4Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,2TBDMS,isomer #1C=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1993.2Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,2TBDMS,isomer #2C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2073.6Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,2TBDMS,isomer #3C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2084.7Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,2TBDMS,isomer #4C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2220.7Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TBDMS,isomer #1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2281.8Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TBDMS,isomer #1C=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2282.0Standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TBDMS,isomer #2C=C(CC(C(=O)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)C2452.3Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TBDMS,isomer #2C=C(CC(C(=O)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)C2332.8Standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TBDMS,isomer #3C=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)C(=O)O2480.3Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,3TBDMS,isomer #3C=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)C(=O)O2325.0Standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,4TBDMS,isomer #1C=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)C(=O)O[Si](C)(C)C(C)(C)C2668.9Semi standard non polar33892256
L-2-Amino-4-methylenepentanedioic acid,4TBDMS,isomer #1C=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)C(=O)O[Si](C)(C)C(C)(C)C2558.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-4-methylenepentanedioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-044l-9300000000-4bf971e6eda33854899b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-4-methylenepentanedioic acid GC-MS (2 TMS) - 70eV, Positivesplash10-05fu-8290000000-937029406411ff8ce3f42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 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 - L-2-Amino-4-methylenepentanedioic acid 10V, Positive-QTOFsplash10-03di-3900000000-fcf669094a0ee94356d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 20V, Positive-QTOFsplash10-03xs-9500000000-10e17e660bf63bacae452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 40V, Positive-QTOFsplash10-014i-9000000000-586fe67eaca3bc48cc6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 10V, Negative-QTOFsplash10-0a4i-1900000000-59c4ae04e470fbdf819e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 20V, Negative-QTOFsplash10-074r-9700000000-914712eca23ff94b00022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 40V, Negative-QTOFsplash10-00di-9000000000-dc78f41c92a36f9a6acd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 10V, Negative-QTOFsplash10-0bt9-1900000000-e90f6ef1558e6858387d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 20V, Negative-QTOFsplash10-03ka-9400000000-2ce1140f2a1b29aa46cc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 40V, Negative-QTOFsplash10-0006-9000000000-fc42333b630baebe7a732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 10V, Positive-QTOFsplash10-03kd-5900000000-9e2cbd8f98cadd3a911f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 20V, Positive-QTOFsplash10-01b9-9000000000-5ce6d9bc7f95945477852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-2-Amino-4-methylenepentanedioic acid 40V, Positive-QTOFsplash10-014i-9000000000-25de33acb3932f7ce5782021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000536
KNApSAcK IDNot Available
Chemspider ID87030
KEGG Compound IDC00651
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96407
PDB IDNot Available
ChEBI ID48029
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .