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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:29:48 UTC

Update Date

2022-03-07 02:56:24 UTC

HMDB ID

HMDB0039948

Secondary Accession Numbers

HMDB39948

Metabolite Identification

Common Name

3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide

Description

3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide has been detected, but not quantified in, fruits. This could make 3,4-dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide.

Structure

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

HMDB0039948
     RDKit          3D
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7016   -0.6052   -0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834    0.0797   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    1.2962    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -0.6030   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    0.3730   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.2794   -0.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -1.2351    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -1.1939    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.7629    2.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -0.2594   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -0.9960   -1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.5946   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    1.8230    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    2.6529   -0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -0.4805   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -1.2469    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -1.4333    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.9838   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    1.1495   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.8335    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.9863    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.2737    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -2.2159    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.5210    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.3696    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -0.5030   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.8853   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    1.6247    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    2.4222   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    3.4749   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv0541 02241208322D          

 14 14  0  0  0  0            999 V2000
   -0.4131   -0.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -2.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666   -2.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -1.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    2.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    2.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039948

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CCN1CC(O)C(O)C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O4/c9-7(13)1-2-10-3-6(12)8(14)5(10)4-11/h5-6,8,11-12,14H,1-4H2,(H2,9,13)

> <INCHI_KEY>
ARJIGPTXXUGWDZ-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O4

> <MOLECULAR_WEIGHT>
204.2236

> <EXACT_MASS>
204.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.41357937697405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.9643068726666666

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.619953677431507

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.310287446934009

> <JCHEM_PKA_STRONGEST_BASIC>
8.48285714253725

> <JCHEM_POLAR_SURFACE_AREA>
107.02

> <JCHEM_REFRACTIVITY>
48.512800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039948
     RDKit          3D
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7016   -0.6052   -0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834    0.0797   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    1.2962    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -0.6030   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    0.3730   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.2794   -0.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -1.2351    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -1.1939    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.7629    2.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -0.2594   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -0.9960   -1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.5946   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    1.8230    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    2.6529   -0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -0.4805   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -1.2469    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -1.4333    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.9838   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    1.1495   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.8335    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.9863    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.2737    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -2.2159    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.5210    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.3696    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -0.5030   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.8853   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    1.6247    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    2.4222   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    3.4749   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  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  N   UNK     0      -0.771  -0.634   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.802  -1.778   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.033  -3.112   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.659  -4.518   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.618  -3.820   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.473  -2.792   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.635  -1.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.967  -0.490   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.967   1.049   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.169   0.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.081   1.942   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.479   3.430   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.609   4.518   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.967   3.828   0.000  0.00  0.00           N+0
CONECT    1    2    7   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    3    5    7                                                  
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0039948
HETATM    1  N1  UNL     1       4.702  -0.605  -0.150  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.483   0.080  -0.100  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.470   1.296   0.179  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.206  -0.603  -0.371  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.026   0.373  -0.245  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.215  -0.279  -0.504  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.555  -1.235   0.508  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.034  -1.194   0.727  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.345  -0.763   2.024  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.559  -0.259  -0.314  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.959  -0.996  -1.431  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.351   0.595  -0.648  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.330   1.823   0.191  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.243   2.653  -0.056  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.346  -0.480  -0.949  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.970  -1.247   0.615  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.097  -1.433   0.373  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.162  -0.984  -1.410  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.243   1.150  -1.006  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.008   0.834   0.740  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.025  -0.986   1.432  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.245  -2.274   0.249  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.472  -2.216   0.563  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.738  -1.521   2.532  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.405   0.370   0.064  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.691  -0.503  -1.915  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.423   0.885  -1.715  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.461   1.625   1.276  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.237   2.422  -0.107  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.475   3.475  -0.550  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3    4
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   12
CONECT    7    8   21   22
CONECT    8    9   10   23
CONECT    9   24
CONECT   10   11   12   25
CONECT   11   26
CONECT   12   13   27
CONECT   13   14   28   29
CONECT   14   30
END

HMDB0039948
     RDKit          3D
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7016   -0.6052   -0.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834    0.0797   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    1.2962    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -0.6030   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    0.3730   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.2794   -0.5036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -1.2351    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -1.1939    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.7629    2.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -0.2594   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -0.9960   -1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.5946   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    1.8230    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    2.6529   -0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -0.4805   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -1.2469    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -1.4333    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.9838   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    1.1495   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.8335    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.9863    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.2737    0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -2.2159    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -1.5210    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053    0.3696    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -0.5030   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    0.8853   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    1.6247    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    2.4222   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    3.4749   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[3,4-Dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanimidate	HMDB

Chemical Formula

C₈H₁₆N₂O₄

Average Molecular Weight

204.2236

Monoisotopic Molecular Weight

204.11100701

IUPAC Name

3-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide

Traditional Name

3-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide

CAS Registry Number

Not Available

SMILES

NC(=O)CCN1CC(O)C(O)C1CO

InChI Identifier

InChI=1S/C8H16N2O4/c9-7(13)1-2-10-3-6(12)8(14)5(10)4-11/h5-6,8,11-12,14H,1-4H2,(H2,9,13)

InChI Key

ARJIGPTXXUGWDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

N-alkylpyrrolidines

Direct Parent

N-alkylpyrrolidines

Alternative Parents

Substituents

N-alkylpyrrolidine
1,2-aminoalcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Amine
Organopnictogen 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: HMDB0039948)
Cytoplasm (HMDB: HMDB0039948)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039948)

Source

Exogenous

Exogenous (HMDB: HMDB0039948)

Food

Food (HMDB: HMDB0039948)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039948)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039948)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	271 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3	ChemAxon
logS	0.12	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.02 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.51 m³·mol⁻¹	ChemAxon
Polarizability	20.41 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]+	145.837	31661259
DarkChem	[M-H]-	142.439	31661259
DeepCCS	[M+H]+	139.965	30932474
DeepCCS	[M-H]-	136.908	30932474
DeepCCS	[M-2H]-	173.64	30932474
DeepCCS	[M+Na]+	149.178	30932474
AllCCS	[M+H]+	145.8	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	149.3	32859911
AllCCS	[M+Na]+	150.4	32859911
AllCCS	[M-H]-	143.4	32859911
AllCCS	[M+Na-2H]-	144.1	32859911
AllCCS	[M+HCOO]-	145.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	1.34 minutes	32390414
Predicted by Siyang on May 30, 2022	9.1608 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.74 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	424.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	393.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	266.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	35.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	304.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	237.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	961.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	547.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	46.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	639.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	297.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	819.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	701.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	384.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide	NC(=O)CCN1CC(O)C(O)C1CO	3378.0	Standard polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide	NC(=O)CCN1CC(O)C(O)C1CO	1942.3	Standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide	NC(=O)CCN1CC(O)C(O)C1CO	2171.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,1TMS,isomer #1	C[Si](C)(C)OC1CN(CCC(N)=O)C(CO)C1O	2077.5	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,1TMS,isomer #2	C[Si](C)(C)OC1C(O)CN(CCC(N)=O)C1CO	2084.3	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,1TMS,isomer #3	C[Si](C)(C)OCC1C(O)C(O)CN1CCC(N)=O	2067.0	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,1TMS,isomer #4	C[Si](C)(C)NC(=O)CCN1CC(O)C(O)C1CO	2093.4	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TMS,isomer #1	C[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C)CN1CCC(N)=O	2111.6	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TMS,isomer #2	C[Si](C)(C)OC1CN(CCC(N)=O)C(CO)C1O[Si](C)(C)C	2095.6	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)CCN1CC(O[Si](C)(C)C)C(O)C1CO	2135.8	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TMS,isomer #4	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O)CN1CCC(N)=O	2119.9	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TMS,isomer #5	C[Si](C)(C)NC(=O)CCN1CC(O)C(O[Si](C)(C)C)C1CO	2138.6	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TMS,isomer #6	C[Si](C)(C)NC(=O)CCN1CC(O)C(O)C1CO[Si](C)(C)C	2142.5	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TMS,isomer #7	C[Si](C)(C)N(C(=O)CCN1CC(O)C(O)C1CO)[Si](C)(C)C	2156.6	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)CN1CCC(N)=O	2135.6	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCN1CC(O[Si](C)(C)C)C(O)C1CO[Si](C)(C)C	2165.1	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TMS,isomer #3	C[Si](C)(C)NC(=O)CCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO	2133.4	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TMS,isomer #4	C[Si](C)(C)OC1CN(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C1O	2173.5	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TMS,isomer #5	C[Si](C)(C)NC(=O)CCN1CC(O)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2170.0	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TMS,isomer #6	C[Si](C)(C)OC1C(O)CN(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1CO	2177.4	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TMS,isomer #7	C[Si](C)(C)OCC1C(O)C(O)CN1CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2210.1	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2184.2	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCN1CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C1CO[Si](C)(C)C	2212.9	Standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TMS,isomer #2	C[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C)CN1CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2231.1	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TMS,isomer #2	C[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C)CN1CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2287.4	Standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TMS,isomer #3	C[Si](C)(C)OC1CN(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C1O[Si](C)(C)C	2168.8	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TMS,isomer #3	C[Si](C)(C)OC1CN(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(CO)C1O[Si](C)(C)C	2269.3	Standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TMS,isomer #4	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O)CN1CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2230.0	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TMS,isomer #4	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O)CN1CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2290.3	Standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,5TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)CN1CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2231.5	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,5TMS,isomer #1	C[Si](C)(C)OCC1C(O[Si](C)(C)C)C(O[Si](C)(C)C)CN1CCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2319.4	Standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CN(CCC(N)=O)C(CO)C1O	2331.3	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)CN(CCC(N)=O)C1CO	2332.6	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1C(O)C(O)CN1CCC(N)=O	2334.6	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCN1CC(O)C(O)C1CO	2319.0	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)CN1CCC(N)=O	2599.1	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CN(CCC(N)=O)C(CO)C1O[Si](C)(C)C(C)(C)C	2586.3	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C1CO	2577.2	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)CN1CCC(N)=O	2614.9	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C1CO	2583.7	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCN1CC(O)C(O)C1CO[Si](C)(C)C(C)(C)C	2605.9	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)CCN1CC(O)C(O)C1CO)[Si](C)(C)C(C)(C)C	2566.0	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CN1CCC(N)=O	2843.8	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCN1CC(O[Si](C)(C)C(C)(C)C)C(O)C1CO[Si](C)(C)C(C)(C)C	2815.0	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO	2802.8	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CN(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)C1O	2822.0	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)CCN1CC(O)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	2832.7	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)CN(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1CO	2819.7	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1C(O)C(O)CN1CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2856.2	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	3050.7	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCN1CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1CO[Si](C)(C)C(C)(C)C	2968.0	Standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)CN1CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3105.9	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1C(O)C(O[Si](C)(C)C(C)(C)C)CN1CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3085.8	Standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CN(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)C1O[Si](C)(C)C(C)(C)C	3069.7	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1CN(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CO)C1O[Si](C)(C)C(C)(C)C	3054.7	Standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)CN1CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3119.8	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O)CN1CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.6	Standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CN1CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3335.8	Semi standard non polar	33892256
3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CN1CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3238.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-6900000000-174176d1b422ac2870da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-4149100000-1fe3d9b6d07fff1bd23e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 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 - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 10V, Positive-QTOF	splash10-052r-0930000000-75e617af7f5912bc72df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 20V, Positive-QTOF	splash10-00y0-2900000000-17d1aae137479073ff93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 40V, Positive-QTOF	splash10-01b9-8900000000-981690fa15a183f3d848	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 10V, Negative-QTOF	splash10-0uk9-1950000000-66f1699325dac28951cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 20V, Negative-QTOF	splash10-0076-4900000000-1375760e264763e17568	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 40V, Negative-QTOF	splash10-0006-9200000000-d1f3c3a909ada5863a98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 10V, Positive-QTOF	splash10-0a4r-0790000000-b874d2edffc673e1f9f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 20V, Positive-QTOF	splash10-0ar9-1910000000-d5589451a5c18cf4de1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 40V, Positive-QTOF	splash10-0ac3-9300000000-52763d92421a47fae72c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 10V, Negative-QTOF	splash10-0udi-0920000000-663e80e126b30765deee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 20V, Negative-QTOF	splash10-0w2c-7920000000-7cab85a374b39cf08dc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide 40V, Negative-QTOF	splash10-0006-9100000000-54fb86e1fa083f85feff	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB019610

KNApSAcK ID

Not Available

Chemspider ID

35014900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85303757

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 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide (HMDB0039948)

MOL for HMDB0039948 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)

3D MOL for HMDB0039948 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)

3D SDF for HMDB0039948 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)

3D-SDF for HMDB0039948 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)

PDB for HMDB0039948 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)

3D PDB for HMDB0039948 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)

SMILES for HMDB0039948 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)

INCHI for HMDB0039948 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)

Structure for HMDB0039948 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)

3D Structure for HMDB0039948 (3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra