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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:14 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038516

Secondary Accession Numbers

HMDB38516

Metabolite Identification

Common Name

Linatine

Description

Linatine belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Linatine.

Structure

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

HMDB0038516
     RDKit          3D
Linatine
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.8880   -1.0886   -0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    0.1089   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.3952   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.6562    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    0.7812   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.0639   -1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    0.8466    0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    0.0789    0.5790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -0.9570    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -1.7463    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -1.2986   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.1450   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    0.9547   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.5059    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    1.1105   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.0105    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.9681    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.2334    1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.8949   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -1.3576   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    0.1375   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    1.5888   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.2090   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    1.7816    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    2.7041   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    1.5740    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -1.6776    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -0.5606    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -1.5135    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -2.8470    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   -1.2947   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -1.8875   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.4504   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    1.3140   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -1.8785    1.2603 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 12  8  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
  7 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 18 35  1  0
M  END

  Mrv1652312041721452D          

 18 18  0  0  0  0            999 V2000
 2502.4786 2499.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1926 2499.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4786 2500.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1120 2500.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3980 2500.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6757 2500.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9638 2500.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2415 2500.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5275 2500.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8073 2500.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5275 2501.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2415 2499.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3980 2501.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0935 2499.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4261 2499.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6810 2498.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5060 2498.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7609 2499.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14  4  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038516

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(=O)NN1CCCC1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
KWWHDNLMGLRNRN-UHFFFAOYSA-N

> <FORMULA>
C10H17N3O5

> <MOLECULAR_WEIGHT>
259.2591

> <EXACT_MASS>
259.116820669

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.10602534379696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-amino-4-carboxybutanamido)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.27

> <JCHEM_LOGP>
-4.102155815702492

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.035712497586119

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9327368884104192

> <JCHEM_PKA_STRONGEST_BASIC>
9.310829567185081

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
59.57420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-amino-4-carboxybutanamido)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038516
     RDKit          3D
Linatine
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.8880   -1.0886   -0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    0.1089   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.3952   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.6562    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    0.7812   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.0639   -1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    0.8466    0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    0.0789    0.5790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -0.9570    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -1.7463    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -1.2986   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.1450   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    0.9547   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.5059    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    1.1105   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.0105    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.9681    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.2334    1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.8949   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -1.3576   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    0.1375   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    1.5888   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.2090   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    1.7816    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    2.7041   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    1.5740    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -1.6776    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -0.5606    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -1.5135    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -2.8470    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   -1.2947   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -1.8875   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.4504   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    1.3140   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -1.8785    1.2603 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 12  8  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
  7 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 18 35  1  0
M  END

HEADER    PROTEIN                                 04-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-DEC-17         0                                  
HETATM    1  C   UNK     0    4671.2934665.740   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    4672.6264664.969   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    4671.2934667.279   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0    4668.7424667.451   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    4667.4104668.223   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4666.0614667.474   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4664.7324668.246   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4663.3844667.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4662.0514668.265   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    4660.7074667.520   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    4662.0514669.804   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    4663.3844665.958   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0    4667.4104669.762   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0    4668.7084665.892   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0    4667.4624664.986   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4667.9384663.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4669.4784663.522   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4669.9544664.986   0.000  0.00  0.00           C+0
CONECT    1    2    3   18                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5   14                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    5                                                            
CONECT   14   15   18    4                                                  
CONECT   15   16   14                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14    1                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0038516
HETATM    1  N1  UNL     1       2.888  -1.089  -0.908  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.584   0.109  -0.644  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.878   1.395  -0.791  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.683   1.656   0.031  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.528   0.781  -0.148  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.516  -0.064  -1.056  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.639   0.847   0.699  1.00  0.00           N  
HETATM    8  N3  UNL     1      -1.717   0.079   0.579  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.039  -0.957   1.424  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.097  -1.746   0.682  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.986  -1.299  -0.755  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.526   0.145  -0.570  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.742   0.955  -0.327  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.956   1.506   0.776  1.00  0.00           O  
HETATM   15  O3  UNL     1      -4.671   1.111  -1.337  1.00  0.00           O  
HETATM   16  C10 UNL     1       4.317  -0.010   0.658  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.955   0.968   1.145  1.00  0.00           O  
HETATM   18  O5  UNL     1       4.267  -1.233   1.300  1.00  0.00           O  
HETATM   19  H1  UNL     1       3.120  -1.895  -0.284  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.818  -1.358  -1.914  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.442   0.137  -1.403  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.606   1.589  -1.859  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.625   2.209  -0.559  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.942   1.782   1.128  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.329   2.704  -0.235  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.593   1.574   1.463  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.254  -1.678   1.700  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.445  -0.561   2.399  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.118  -1.513   1.077  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.926  -2.847   0.743  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.981  -1.295  -1.210  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.255  -1.888  -1.330  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.972   0.450  -1.474  1.00  0.00           H  
HETATM   34  H16 UNL     1      -5.656   1.314  -1.180  1.00  0.00           H  
HETATM   35  H17 UNL     1       5.073  -1.879   1.260  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    6    7
CONECT    7    8   26
CONECT    8    9   12
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   33
CONECT   13   14   14   15
CONECT   15   34
CONECT   16   17   17   18
CONECT   18   35
END

HMDB0038516
     RDKit          3D
Linatine
 35 35  0  0  0  0  0  0  0  0999 V2000
    2.8880   -1.0886   -0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    0.1089   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.3952   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.6562    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    0.7812   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.0639   -1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    0.8466    0.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    0.0789    0.5790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -0.9570    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -1.7463    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -1.2986   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.1450   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423    0.9547   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.5059    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    1.1105   -1.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -0.0105    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.9681    1.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672   -1.2334    1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.8949   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -1.3576   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    0.1375   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    1.5888   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    2.2090   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    1.7816    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286    2.7041   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    1.5740    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -1.6776    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -0.5606    2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -1.5135    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -2.8470    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   -1.2947   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546   -1.8875   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.4504   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556    1.3140   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -1.8785    1.2603 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 12  8  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
  7 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 18 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-((4-Amino-4-carboxy-1-oxobutyl)amino)-(S)-D-proline	HMDB
1-((N-gamma-L-Glutamyl)amino)-D-proline	HMDB
1-[N-(g-L-Glutamyl)amino]-D-proline	HMDB
N-(D-2-Carboxy-1-pyrrolidinyl)-L-glutamine	HMDB
N-(gamma-L-Glutamyl)amino-D-proline	HMDB
NN-[(2R)-2-Carboxypyrrolidin-1-yl]-L-glutamine	HMDB
1-[(4-Amino-4-carboxy-1-hydroxybutylidene)amino]pyrrolidine-2-carboxylate	HMDB

Chemical Formula

C₁₀H₁₇N₃O₅

Average Molecular Weight

259.2591

Monoisotopic Molecular Weight

259.116820669

IUPAC Name

1-(4-amino-4-carboxybutanamido)pyrrolidine-2-carboxylic acid

Traditional Name

1-(4-amino-4-carboxybutanamido)pyrrolidine-2-carboxylic acid

CAS Registry Number

10139-06-7

SMILES

NC(CCC(=O)NN1CCCC1C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)

InChI Key

KWWHDNLMGLRNRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Proline or derivatives
Alpha-amino acid
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Pyrrolidine
Amino acid
Carboxylic acid hydrazide
Azacycle
Organoheterocyclic compound
Carboxylic acid
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038516)
Cytoplasm (HMDB: HMDB0038516)

Source

Exogenous

Exogenous (HMDB: HMDB0038516)

Food

Tea

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	205700 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	20.2 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.96 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.57 m³·mol⁻¹	ChemAxon
Polarizability	25.11 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]+	159.283	31661259
DarkChem	[M-H]-	152.858	31661259
DeepCCS	[M+H]+	153.435	30932474
DeepCCS	[M-H]-	150.8	30932474
DeepCCS	[M-2H]-	186.046	30932474
DeepCCS	[M+Na]+	161.842	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	153.0	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.2	32859911
AllCCS	[M-H]-	158.0	32859911
AllCCS	[M+Na-2H]-	158.1	32859911
AllCCS	[M+HCOO]-	158.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linatine	NC(CCC(=O)NN1CCCC1C(O)=O)C(O)=O	3407.0	Standard polar	33892256
Linatine	NC(CCC(=O)NN1CCCC1C(O)=O)C(O)=O	2323.8	Standard non polar	33892256
Linatine	NC(CCC(=O)NN1CCCC1C(O)=O)C(O)=O	2591.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Linatine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1NC(=O)CCC(N)C(=O)O	2448.2	Semi standard non polar	33892256
Linatine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)NN1CCCC1C(=O)O	2447.3	Semi standard non polar	33892256
Linatine,1TMS,isomer #3	C[Si](C)(C)NC(CCC(=O)NN1CCCC1C(=O)O)C(=O)O	2524.0	Semi standard non polar	33892256
Linatine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)N1CCCC1C(=O)O	2419.7	Semi standard non polar	33892256
Linatine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=O)NN1CCCC1C(=O)O[Si](C)(C)C	2413.1	Semi standard non polar	33892256
Linatine,2TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)NN1CCCC1C(=O)O[Si](C)(C)C)C(=O)O	2501.2	Semi standard non polar	33892256
Linatine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C	2371.0	Semi standard non polar	33892256
Linatine,2TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)NN1CCCC1C(=O)O)C(=O)O[Si](C)(C)C	2500.3	Semi standard non polar	33892256
Linatine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C	2380.4	Semi standard non polar	33892256
Linatine,2TMS,isomer #6	C[Si](C)(C)N(C(CCC(=O)NN1CCCC1C(=O)O)C(=O)O)[Si](C)(C)C	2649.7	Semi standard non polar	33892256
Linatine,2TMS,isomer #7	C[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C)C(=O)O	2481.0	Semi standard non polar	33892256
Linatine,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NN1CCCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2454.9	Semi standard non polar	33892256
Linatine,3TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NN1CCCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2449.1	Standard non polar	33892256
Linatine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2360.1	Semi standard non polar	33892256
Linatine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2431.4	Standard non polar	33892256
Linatine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2646.2	Semi standard non polar	33892256
Linatine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2513.2	Standard non polar	33892256
Linatine,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2439.4	Semi standard non polar	33892256
Linatine,3TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2457.4	Standard non polar	33892256
Linatine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NN1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2626.5	Semi standard non polar	33892256
Linatine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)NN1CCCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2494.3	Standard non polar	33892256
Linatine,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2432.2	Semi standard non polar	33892256
Linatine,3TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2478.1	Standard non polar	33892256
Linatine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N1CCCC1C(=O)O	2615.1	Semi standard non polar	33892256
Linatine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N1CCCC1C(=O)O	2533.4	Standard non polar	33892256
Linatine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2589.9	Semi standard non polar	33892256
Linatine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2542.8	Standard non polar	33892256
Linatine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2407.0	Semi standard non polar	33892256
Linatine,4TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2497.5	Standard non polar	33892256
Linatine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2612.1	Semi standard non polar	33892256
Linatine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCCN1N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2588.5	Standard non polar	33892256
Linatine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2616.8	Semi standard non polar	33892256
Linatine,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2584.7	Standard non polar	33892256
Linatine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2612.0	Semi standard non polar	33892256
Linatine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCCN1N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2597.8	Standard non polar	33892256
Linatine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1NC(=O)CCC(N)C(=O)O	2719.6	Semi standard non polar	33892256
Linatine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NN1CCCC1C(=O)O	2736.6	Semi standard non polar	33892256
Linatine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN1CCCC1C(=O)O)C(=O)O	2784.6	Semi standard non polar	33892256
Linatine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)N1CCCC1C(=O)O	2680.3	Semi standard non polar	33892256
Linatine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NN1CCCC1C(=O)O[Si](C)(C)C(C)(C)C	2911.1	Semi standard non polar	33892256
Linatine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3009.4	Semi standard non polar	33892256
Linatine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1N(C(=O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2889.3	Semi standard non polar	33892256
Linatine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN1CCCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3007.5	Semi standard non polar	33892256
Linatine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C	2907.4	Semi standard non polar	33892256
Linatine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NN1CCCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3109.7	Semi standard non polar	33892256
Linatine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2977.7	Semi standard non polar	33892256
Linatine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3135.5	Semi standard non polar	33892256
Linatine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NN1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3016.4	Standard non polar	33892256
Linatine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3061.7	Semi standard non polar	33892256
Linatine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2994.7	Standard non polar	33892256
Linatine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3315.6	Semi standard non polar	33892256
Linatine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3055.2	Standard non polar	33892256
Linatine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3164.8	Semi standard non polar	33892256
Linatine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2987.2	Standard non polar	33892256
Linatine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NN1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3308.9	Semi standard non polar	33892256
Linatine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NN1CCCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3076.6	Standard non polar	33892256
Linatine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3148.9	Semi standard non polar	33892256
Linatine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3019.2	Standard non polar	33892256
Linatine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1CCCC1C(=O)O	3318.1	Semi standard non polar	33892256
Linatine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N1CCCC1C(=O)O	3062.3	Standard non polar	33892256
Linatine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1NC(=O)CCC(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	3469.3	Semi standard non polar	33892256
Linatine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1NC(=O)CCC(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	3273.1	Standard non polar	33892256
Linatine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3293.9	Semi standard non polar	33892256
Linatine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(N1CCCC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3186.3	Standard non polar	33892256
Linatine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.8	Semi standard non polar	33892256
Linatine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3238.2	Standard non polar	33892256
Linatine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3521.1	Semi standard non polar	33892256
Linatine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(N1CCCC1C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3285.1	Standard non polar	33892256
Linatine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1N(C(=O)CCC(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)[Si](C)(C)C(C)(C)C	3675.1	Semi standard non polar	33892256
Linatine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCCN1N(C(=O)CCC(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)[Si](C)(C)C(C)(C)C	3418.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Linatine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9530000000-25328dd166340f42aa2f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linatine GC-MS (2 TMS) - 70eV, Positive	splash10-000i-4392000000-380fb3ecf5620332002c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linatine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Linatine 10V, Positive-QTOF	splash10-03dl-0390000000-339f1d3aebfae3b1cc4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 20V, Positive-QTOF	splash10-03ea-3940000000-f5353321a188f21ddb7d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 40V, Positive-QTOF	splash10-0a5c-9400000000-e0c7c16fcf38e8f593a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 10V, Negative-QTOF	splash10-0btc-0290000000-a936696cca8989959ae7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 20V, Negative-QTOF	splash10-01t9-4940000000-8adb24d1e6986dd3dfca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 40V, Negative-QTOF	splash10-0006-9400000000-7cd6fe9a54bace8789fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 10V, Negative-QTOF	splash10-056r-0970000000-aa8eedbbf0aa7a4228e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 20V, Negative-QTOF	splash10-01t9-4910000000-6b904ec8168b60859c83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 40V, Negative-QTOF	splash10-01ox-9400000000-3e007118acecf3ed0981	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 10V, Positive-QTOF	splash10-0006-0390000000-303efa6b757dc8b76cdc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 20V, Positive-QTOF	splash10-001i-9100000000-0a54e6b7b11d0ab040d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linatine 40V, Positive-QTOF	splash10-00gs-9700000000-56c5ced449769e9299a4	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5153860

PDB ID

Not Available

ChEBI ID

28004

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869041

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 Linatine (HMDB0038516)

MOL for HMDB0038516 (Linatine)

3D MOL for HMDB0038516 (Linatine)

3D SDF for HMDB0038516 (Linatine)

3D-SDF for HMDB0038516 (Linatine)

PDB for HMDB0038516 (Linatine)

3D PDB for HMDB0038516 (Linatine)

SMILES for HMDB0038516 (Linatine)

INCHI for HMDB0038516 (Linatine)

Structure for HMDB0038516 (Linatine)

3D Structure for HMDB0038516 (Linatine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra