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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:08 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029390

Secondary Accession Numbers

HMDB29390

Metabolite Identification

Common Name

L-Furosine

Description

L-Furosine, also known as cucurbate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on L-Furosine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252547
     RDKit          3D
(2S)-2-Amino-6-[[2-(furan-2-yl)-2-oxoethyl]amino]hexanoic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.7268    0.6133    0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.0543    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -0.9225   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -2.1292   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -1.8376    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -1.1095   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.8560    0.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -0.1637   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1191    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -0.2519    1.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.8087    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.2579   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973    1.8510   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637    1.7320   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    1.1097    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    1.1854   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644    0.9631   -1.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    2.5072   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.8336    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    1.3696    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -0.3826    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -1.3054   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -0.3949   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -2.7393    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -2.7738   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -2.8435    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.3803    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.1643   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.7779   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.6968    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.7614   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.8503   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    1.1840   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.3195   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.0826    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    2.8270    0.4403 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15 11  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
M  END


  Mrv0541 02241220202D          

 18 18  0  0  0  0            999 V2000
    0.4942    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    1.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    0.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029390

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCCNCC(=O)C1=CC=CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)

> <INCHI_KEY>
YQHPCDPFXQXCMV-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O4

> <MOLECULAR_WEIGHT>
254.2823

> <EXACT_MASS>
254.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.739377382441127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-{[2-(furan-2-yl)-2-oxoethyl]amino}hexanoic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.424752093294464

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.37905421052098

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.05534697796112

> <JCHEM_PKA_STRONGEST_BASIC>
9.34018489994396

> <JCHEM_POLAR_SURFACE_AREA>
105.56

> <JCHEM_REFRACTIVITY>
64.8767

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-{[2-(furan-2-yl)-2-oxoethyl]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252547
     RDKit          3D
(2S)-2-Amino-6-[[2-(furan-2-yl)-2-oxoethyl]amino]hexanoic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.7268    0.6133    0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.0543    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -0.9225   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -2.1292   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -1.8376    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -1.1095   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.8560    0.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -0.1637   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1191    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -0.2519    1.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.8087    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.2579   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973    1.8510   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637    1.7320   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    1.1097    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    1.1854   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644    0.9631   -1.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    2.5072   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.8336    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    1.3696    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -0.3826    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -1.3054   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -0.3949   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -2.7393    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -2.7738   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -2.8435    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.3803    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.1643   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.7779   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.6968    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.7614   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.8503   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    1.1840   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.3195   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.0826    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    2.8270    0.4403 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15 11  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.923   0.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.923   2.307   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.463   2.923   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.386   1.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.463   0.306   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.538  -4.771   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.307  -3.848   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.077  -4.618   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.001  -2.001   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.462  -2.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.769  -1.386   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.154  -2.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.386  -1.078   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.231   0.461   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.846   1.076   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.693   2.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.307   3.231   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.152   4.771   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    7                                                            
CONECT    7    6    8   10                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    7    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    2   16   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0029390
HETATM    1  N1  UNL     1      -4.312  -1.230  -1.247  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.258  -0.411  -0.066  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.402   0.820  -0.238  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.958   0.475  -0.561  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.345  -0.356   0.525  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.078  -0.675   0.200  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.933   0.484   0.058  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.269   0.005  -0.092  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.292   1.089  -0.169  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.990   2.289  -0.204  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.711   0.673  -0.199  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.185  -0.619  -0.171  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.556  -0.541  -0.213  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.863   0.801  -0.264  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.739   1.466  -0.255  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.633   0.021   0.277  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.626  -0.348  -0.376  1.00  0.00           O  
HETATM   18  O4  UNL     1      -5.797   0.867   1.364  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.430  -1.349  -1.749  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.832  -2.111  -1.019  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.904  -1.007   0.821  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.488   1.417   0.668  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.795   1.376  -1.122  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.891  -0.045  -1.511  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.416   1.444  -0.656  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.902  -1.316   0.564  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.463   0.125   1.522  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.489  -1.329   1.024  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.109  -1.326  -0.696  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.768   1.196   0.772  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.521  -0.758   0.660  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.305  -0.476  -1.118  1.00  0.00           H  
HETATM   33  H15 UNL     1       4.568  -1.509  -0.126  1.00  0.00           H  
HETATM   34  H16 UNL     1       7.233  -1.397  -0.203  1.00  0.00           H  
HETATM   35  H17 UNL     1       7.889   1.202  -0.305  1.00  0.00           H  
HETATM   36  H18 UNL     1      -5.044   1.055   2.016  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   16   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30
CONECT    8    9   31   32
CONECT    9   10   10   11
CONECT   11   12   12   15
CONECT   12   13   33
CONECT   13   14   14   34
CONECT   14   15   35
CONECT   16   17   17   18
CONECT   18   36
END

HMDB0252547
     RDKit          3D
(2S)-2-Amino-6-[[2-(furan-2-yl)-2-oxoethyl]amino]hexanoic acid
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.7268    0.6133    0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.0543    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -0.9225   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -2.1292   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -1.8376    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -1.1095   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.8560    0.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -0.1637   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1191    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -0.2519    1.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.8087    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.2579   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973    1.8510   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637    1.7320   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    1.1097    0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504    1.1854   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644    0.9631   -1.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    2.5072   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.8336    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    1.3696    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -0.3826    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224   -1.3054   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -0.3949   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574   -2.7393    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -2.7738   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -2.8435    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -1.3803    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.1643   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -1.7779   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -1.6968    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.7614   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.8503   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    1.1840   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.3195   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.0826    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    2.8270    0.4403 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15 11  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 18 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Furosine	HMDB
N6-[2-(2-Furanyl)-2-oxoethyl]-L-lysine	HMDB
2-Amino-6-{[2-(furan-2-yl)-2-oxoethyl]amino}hexanoate	HMDB
g-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine	HMDB
Γ-L-glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine	HMDB
N-[[3-oxo-2-(2-Pentenyl)cyclopentyl]acetyl]isoleucine, 9ci	HMDB
Cucurbate	HMDB
(+)-Cucurbic acid	HMDB
(3R,6S,7S)-Cucurbic acid	HMDB
3-Hydroxy-2-(2-pentenyl)cyclopentaneacetic acid	HMDB

Chemical Formula

C₁₂H₁₈N₂O₄

Average Molecular Weight

254.2823

Monoisotopic Molecular Weight

254.126657074

IUPAC Name

2-amino-6-{[2-(furan-2-yl)-2-oxoethyl]amino}hexanoic acid

Traditional Name

2-amino-6-{[2-(furan-2-yl)-2-oxoethyl]amino}hexanoic acid

CAS Registry Number

19746-33-9

SMILES

NC(CCCCNCC(=O)C1=CC=CO1)C(O)=O

InChI Identifier

InChI=1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)

InChI Key

YQHPCDPFXQXCMV-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Aryl alkyl ketone
Aryl ketone
Amino fatty acid
Heterocyclic fatty acid
Fatty acyl
Fatty acid
Alpha-aminoketone
Furan
Heteroaromatic compound
Amino acid
Ketone
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Monocarboxylic acid or derivatives
Secondary amine
Organoheterocyclic compound
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029390)
Cytoplasm (HMDB: HMDB0029390)

Cytoplasm (HMDB: HMDB0029390)
Extracellular (HMDB: HMDB0029390)

Source

Endogenous

Endogenous (HMDB: HMDB0029390)

Exogenous

Food

Food (HMDB: HMDB0029390)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	97.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.06	ChemAxon
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	64.88 m³·mol⁻¹	ChemAxon
Polarizability	26.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	161.158	31661259
DarkChem	[M-H]-	155.824	31661259
DeepCCS	[M+H]+	156.362	30932474
DeepCCS	[M-H]-	153.966	30932474
DeepCCS	[M-2H]-	189.273	30932474
DeepCCS	[M+Na]+	164.928	30932474
AllCCS	[M+H]+	156.5	32859911
AllCCS	[M+H-H2O]+	153.2	32859911
AllCCS	[M+NH4]+	159.6	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	160.4	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	161.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Furosine	NC(CCCCNCC(=O)C1=CC=CO1)C(O)=O	3045.5	Standard polar	33892256
L-Furosine	NC(CCCCNCC(=O)C1=CC=CO1)C(O)=O	2170.3	Standard non polar	33892256
L-Furosine	NC(CCCCNCC(=O)C1=CC=CO1)C(O)=O	2308.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Furosine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCNCC(=O)C1=CC=CO1	2239.6	Semi standard non polar	33892256
L-Furosine,1TMS,isomer #2	C[Si](C)(C)NC(CCCCNCC(=O)C1=CC=CO1)C(=O)O	2365.5	Semi standard non polar	33892256
L-Furosine,1TMS,isomer #3	C[Si](C)(C)N(CCCCC(N)C(=O)O)CC(=O)C1=CC=CO1	2368.9	Semi standard non polar	33892256
L-Furosine,2TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC(=O)C1=CC=CO1)C(=O)O[Si](C)(C)C	2321.7	Semi standard non polar	33892256
L-Furosine,2TMS,isomer #1	C[Si](C)(C)NC(CCCCNCC(=O)C1=CC=CO1)C(=O)O[Si](C)(C)C	2321.5	Standard non polar	33892256
L-Furosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C	2308.5	Semi standard non polar	33892256
L-Furosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C	2346.8	Standard non polar	33892256
L-Furosine,2TMS,isomer #3	C[Si](C)(C)N(C(CCCCNCC(=O)C1=CC=CO1)C(=O)O)[Si](C)(C)C	2502.4	Semi standard non polar	33892256
L-Furosine,2TMS,isomer #3	C[Si](C)(C)N(C(CCCCNCC(=O)C1=CC=CO1)C(=O)O)[Si](C)(C)C	2398.6	Standard non polar	33892256
L-Furosine,2TMS,isomer #4	C[Si](C)(C)NC(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C)C(=O)O	2425.9	Semi standard non polar	33892256
L-Furosine,2TMS,isomer #4	C[Si](C)(C)NC(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C)C(=O)O	2347.6	Standard non polar	33892256
L-Furosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCNCC(=O)C1=CC=CO1)N([Si](C)(C)C)[Si](C)(C)C	2465.4	Semi standard non polar	33892256
L-Furosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCNCC(=O)C1=CC=CO1)N([Si](C)(C)C)[Si](C)(C)C	2442.4	Standard non polar	33892256
L-Furosine,3TMS,isomer #2	C[Si](C)(C)NC(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2375.1	Semi standard non polar	33892256
L-Furosine,3TMS,isomer #2	C[Si](C)(C)NC(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2393.6	Standard non polar	33892256
L-Furosine,3TMS,isomer #3	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC(=O)C1=CC=CO1	2574.5	Semi standard non polar	33892256
L-Furosine,3TMS,isomer #3	C[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CC(=O)C1=CC=CO1	2483.4	Standard non polar	33892256
L-Furosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2588.3	Semi standard non polar	33892256
L-Furosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2505.5	Standard non polar	33892256
L-Furosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCNCC(=O)C1=CC=CO1	2460.9	Semi standard non polar	33892256
L-Furosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCNCC(=O)C1=CC=CO1)C(=O)O	2591.1	Semi standard non polar	33892256
L-Furosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCC(N)C(=O)O)CC(=O)C1=CC=CO1	2598.4	Semi standard non polar	33892256
L-Furosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCNCC(=O)C1=CC=CO1)C(=O)O[Si](C)(C)C(C)(C)C	2762.7	Semi standard non polar	33892256
L-Furosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCNCC(=O)C1=CC=CO1)C(=O)O[Si](C)(C)C(C)(C)C	2707.0	Standard non polar	33892256
L-Furosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C	2783.0	Semi standard non polar	33892256
L-Furosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C	2736.9	Standard non polar	33892256
L-Furosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CCCCNCC(=O)C1=CC=CO1)C(=O)O)[Si](C)(C)C(C)(C)C	2949.7	Semi standard non polar	33892256
L-Furosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CCCCNCC(=O)C1=CC=CO1)C(=O)O)[Si](C)(C)C(C)(C)C	2768.0	Standard non polar	33892256
L-Furosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C)C(=O)O	2908.8	Semi standard non polar	33892256
L-Furosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C)C(=O)O	2722.5	Standard non polar	33892256
L-Furosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCNCC(=O)C1=CC=CO1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3136.0	Semi standard non polar	33892256
L-Furosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCNCC(=O)C1=CC=CO1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2987.4	Standard non polar	33892256
L-Furosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3056.6	Semi standard non polar	33892256
L-Furosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2936.0	Standard non polar	33892256
L-Furosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(=O)C1=CC=CO1	3235.9	Semi standard non polar	33892256
L-Furosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(=O)C1=CC=CO1	2991.9	Standard non polar	33892256
L-Furosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3445.8	Semi standard non polar	33892256
L-Furosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN(CC(=O)C1=CC=CO1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3179.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Furosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9200000000-8c964b11b7eb84a8bfb8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Furosine GC-MS (1 TMS) - 70eV, Positive	splash10-006t-9020000000-997a221b3cef788368a9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Furosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Furosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Furosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Furosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Furosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Furosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Furosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 10V, Positive-QTOF	splash10-0a4i-0390000000-6c766aeb3c539efe4f97	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 20V, Positive-QTOF	splash10-0bu3-4940000000-e14be12c9256af882a93	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 40V, Positive-QTOF	splash10-03e9-6900000000-a440212029128d147576	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 10V, Negative-QTOF	splash10-0udi-0090000000-cdc64396e2ac5a9d0874	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 20V, Negative-QTOF	splash10-0udi-3390000000-e72b43dc339c6370c68b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 40V, Negative-QTOF	splash10-00y0-9100000000-50a7dd61dd8cfd2445c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 10V, Negative-QTOF	splash10-0udi-0290000000-1210d91c9e12360191c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 20V, Negative-QTOF	splash10-014i-9140000000-66461e2deed6e310bd3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 40V, Negative-QTOF	splash10-014l-9100000000-20a4d51941a216765d82	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 10V, Positive-QTOF	splash10-0a4i-0190000000-580d890f13611a5dc22d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 20V, Positive-QTOF	splash10-0012-9630000000-710d309bab0cb54d19ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Furosine 40V, Positive-QTOF	splash10-0089-9100000000-a1d41870370bd1beb2da	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000471

KNApSAcK ID

Not Available

Chemspider ID

35032862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14497053

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for L-Furosine (HMDB0029390)

MOL for HMDB0029390 (L-Furosine)

3D MOL for HMDB0029390 (L-Furosine)

3D SDF for HMDB0029390 (L-Furosine)

3D-SDF for HMDB0029390 (L-Furosine)

PDB for HMDB0029390 (L-Furosine)

3D PDB for HMDB0029390 (L-Furosine)

SMILES for HMDB0029390 (L-Furosine)

INCHI for HMDB0029390 (L-Furosine)

Structure for HMDB0029390 (L-Furosine)

3D Structure for HMDB0029390 (L-Furosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra