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Showing metabocard for (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid (HMDB0029414)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:17 UTC
Update Date2023-02-21 17:18:44 UTC
HMDB IDHMDB0029414
Secondary Accession Numbers
  • HMDB29414
Metabolite Identification
Common Name(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid
Description(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid, also known as 4-(2-amino-2-carboxyethyl)furan-3-carboxylate, 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 (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029414 ((S)-alpha-Amino-4-carboxy-3-furanpropanoic acid)


  Mrv0541 05061304462D          

 14 14  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
M  END
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3D MOL for HMDB0029414 ((S)-alpha-Amino-4-carboxy-3-furanpropanoic acid)

HMDB0029414
     RDKit          3D
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.0486   -1.2405    1.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.4140    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.1269    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.4613   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -0.7819   -1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    0.0468   -2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    0.8983   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    0.6096   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    1.3276    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    0.9949    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    2.4400    0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -0.2670   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -0.8050   -0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.4779   -1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -2.2444    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -1.2364    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.5353    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -1.1961    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.1785    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535   -1.5559   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    1.7017   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    3.3248    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    1.1509   -1.7879 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  8  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  7 21  1  0
 11 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0029414 ((S)-alpha-Amino-4-carboxy-3-furanpropanoic acid)


  Mrv0541 05061304462D          

 14 14  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029414

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=COC=C1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
XZTCUENJMGJQGJ-UHFFFAOYSA-N

> <FORMULA>
C8H9NO5

> <MOLECULAR_WEIGHT>
199.1608

> <EXACT_MASS>
199.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.815737457559205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-amino-2-carboxyethyl)furan-3-carboxylic acid

> <ALOGPS_LOGP>
-2.88

> <JCHEM_LOGP>
-2.409527754601972

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.583927111353179

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5196130700873085

> <JCHEM_PKA_STRONGEST_BASIC>
9.290106182145152

> <JCHEM_POLAR_SURFACE_AREA>
113.76000000000002

> <JCHEM_REFRACTIVITY>
44.88590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-2-carboxyethyl)furan-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029414 ((S)-alpha-Amino-4-carboxy-3-furanpropanoic acid)

HMDB0029414
     RDKit          3D
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    2.0486   -1.2405    1.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.4140    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -1.1269    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036   -0.4613   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -0.7819   -1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    0.0468   -2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    0.8983   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    0.6096   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    1.3276    0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404    0.9949    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    2.4400    0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -0.2670   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -0.8050   -0.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    0.4779   -1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -2.2444    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -1.2364    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.5353    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801   -1.1961    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -2.1785    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535   -1.5559   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    1.7017   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    3.3248    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    1.1509   -1.7879 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  8  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  7 21  1  0
 11 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0029414 ((S)-alpha-Amino-4-carboxy-3-furanpropanoic 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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.727   3.620   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.727   6.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    4    6                                                       
CONECT    2    4   14                                                       
CONECT    3    5   14                                                       
CONECT    4    1    2    5                                                  
CONECT    5    3    4    7                                                  
CONECT    6    1    8    9                                                  
CONECT    7    5   10   11                                                  
CONECT    8    6   12   13                                                  
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    2    3                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0029414 ((S)-alpha-Amino-4-carboxy-3-furanpropanoic acid)

COMPND    HMDB0029414
HETATM    1  N1  UNL     1       2.049  -1.241   1.900  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.394  -0.414   0.868  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.121  -1.127   0.525  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.704  -0.461  -0.503  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.766  -0.782  -1.858  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.594   0.047  -2.454  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.098   0.898  -1.629  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.556   0.610  -0.369  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.886   1.328   0.843  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.440   0.995   1.936  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.738   2.440   0.795  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.324  -0.267  -0.237  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.440  -0.805  -0.200  1.00  0.00           O  
HETATM   14  O5  UNL     1       1.957   0.478  -1.334  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.026  -2.244   1.549  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.348  -1.236   2.699  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.157   0.535   1.378  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.480  -1.196   1.473  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.365  -2.178   0.262  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.253  -1.556  -2.378  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.812   1.702  -1.844  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.447   3.325   0.364  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.595   1.151  -1.788  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5    5    8
CONECT    5    6   20
CONECT    6    7
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   22
CONECT   12   13   13   14
CONECT   14   23
END
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SMILES for HMDB0029414 ((S)-alpha-Amino-4-carboxy-3-furanpropanoic acid)

NC(CC1=COC=C1C(O)=O)C(O)=O
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INCHI for HMDB0029414 ((S)-alpha-Amino-4-carboxy-3-furanpropanoic acid)

InChI=1S/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-a-Amino-4-carboxy-3-furanpropanoateGenerator
(S)-a-Amino-4-carboxy-3-furanpropanoic acidGenerator
(S)-alpha-Amino-4-carboxy-3-furanpropanoateGenerator
(S)-Α-amino-4-carboxy-3-furanpropanoateGenerator
(S)-Α-amino-4-carboxy-3-furanpropanoic acidGenerator
4-(2-Amino-2-carboxyethyl)furan-3-carboxylateHMDB
Chemical FormulaC8H9NO5
Average Molecular Weight199.1608
Monoisotopic Molecular Weight199.048072403
IUPAC Name4-(2-amino-2-carboxyethyl)furan-3-carboxylic acid
Traditional Name4-(2-amino-2-carboxyethyl)furan-3-carboxylic acid
CAS Registry Number54836-90-7
SMILES
NC(CC1=COC=C1C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13)
InChI KeyXZTCUENJMGJQGJ-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
  • Furoic acid or derivatives
  • Furan-3-carboxylic acid
  • Furan-3-carboxylic acid or derivatives
  • Furoic acid
  • Aralkylamine
  • Dicarboxylic acid or derivatives
  • Furan
  • Heteroaromatic compound
  • Amino acid
  • Carboxylic acid
  • Organoheterocyclic compound
  • Oxacycle
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point227 - 228 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.1 g/LALOGPS
logP-2.9ALOGPS
logP-2.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.52ChemAxon
pKa (Strongest Basic)9.29ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.89 m³·mol⁻¹ChemAxon
Polarizability17.82 ųChemAxon
Number of Rings1ChemAxon
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]+142.95831661259
DarkChem[M-H]-138.97631661259
DeepCCS[M+H]+138.85630932474
DeepCCS[M-H]-135.02930932474
DeepCCS[M-2H]-172.61430932474
DeepCCS[M+Na]+148.15230932474
AllCCS[M+H]+143.432859911
AllCCS[M+H-H2O]+139.432859911
AllCCS[M+NH4]+147.132859911
AllCCS[M+Na]+148.232859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-140.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acidNC(CC1=COC=C1C(O)=O)C(O)=O2763.6Standard polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acidNC(CC1=COC=C1C(O)=O)C(O)=O1670.7Standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acidNC(CC1=COC=C1C(O)=O)C(O)=O2026.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=COC=C1CC(N)C(=O)O1908.3Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=COC=C1C(=O)O1946.0Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,1TMS,isomer #3C[Si](C)(C)NC(CC1=COC=C1C(=O)O)C(=O)O1980.6Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=COC=C1CC(N)C(=O)O[Si](C)(C)C1909.6Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,2TMS,isomer #2C[Si](C)(C)NC(CC1=COC=C1C(=O)O[Si](C)(C)C)C(=O)O1967.4Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,2TMS,isomer #3C[Si](C)(C)NC(CC1=COC=C1C(=O)O)C(=O)O[Si](C)(C)C1991.3Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,2TMS,isomer #4C[Si](C)(C)N(C(CC1=COC=C1C(=O)O)C(=O)O)[Si](C)(C)C2163.7Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TMS,isomer #1C[Si](C)(C)NC(CC1=COC=C1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1939.3Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TMS,isomer #1C[Si](C)(C)NC(CC1=COC=C1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2009.3Standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=COC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2129.7Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1=COC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2103.3Standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=COC=C1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2162.8Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=COC=C1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2126.5Standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=COC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2143.2Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1=COC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2140.3Standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=COC=C1CC(N)C(=O)O2163.9Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=COC=C1C(=O)O2201.5Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=COC=C1C(=O)O)C(=O)O2231.6Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=COC=C1CC(N)C(=O)O[Si](C)(C)C(C)(C)C2366.9Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=COC=C1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2427.1Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=COC=C1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2458.9Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1=COC=C1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2603.1Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=COC=C1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2647.9Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=COC=C1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2582.7Standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=COC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2789.8Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1=COC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2651.6Standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=COC=C1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2820.2Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=COC=C1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2698.0Standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=COC=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3007.6Semi standard non polar33892256
(S)-alpha-Amino-4-carboxy-3-furanpropanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=COC=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2860.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zi0-3900000000-42c13e693dc0f125d06f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0fmi-8391000000-407173757d64f52874792017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic 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 - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 10V, Positive-QTOFsplash10-0ue9-0910000000-95206157520d37cd948d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 20V, Positive-QTOFsplash10-0k9i-0900000000-e3dd32cb8f77513571d92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 40V, Positive-QTOFsplash10-0pei-8900000000-bb5bd3410f403670c5c12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 10V, Negative-QTOFsplash10-0f6t-0900000000-125a8c3108fa9850043c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 20V, Negative-QTOFsplash10-0uei-2900000000-4c1c733ecbbadfe6a3792015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 40V, Negative-QTOFsplash10-00di-8900000000-6ee14424e5703f876e0b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 10V, Negative-QTOFsplash10-0f79-0900000000-cc0c29986be88977944d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 20V, Negative-QTOFsplash10-000i-3900000000-b764668d22e36160fbaf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 40V, Negative-QTOFsplash10-01b9-9100000000-b3593ed0e62dab2292942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 10V, Positive-QTOFsplash10-0f79-0900000000-92ca0d0f05a541a0cfa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 20V, Positive-QTOFsplash10-000i-3900000000-8f9a57a54caeb89b37ca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 40V, Positive-QTOFsplash10-054k-9600000000-24db7ae242693c9316162021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB000506
KNApSAcK IDNot Available
Chemspider ID35032867
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68590513
PDB IDNot Available
ChEBI IDNot Available
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.. .