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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:00:41 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038676

Secondary Accession Numbers

HMDB38676

Metabolite Identification

Common Name

(2S,2'S)-Pyrosaccharopine

Description

(2S,2'S)-Pyrosaccharopine belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom (2S,2'S)-Pyrosaccharopine has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make (2S,2's)-pyrosaccharopine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2S,2'S)-Pyrosaccharopine.

Structure

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

HMDB0038676
     RDKit          3D
(2S,2'S)-Pyrosaccharopine
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.0111    1.2396   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.1795    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.9663    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -0.7674   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    0.6253   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    1.2292   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    0.5016   -0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.5628    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -0.7394    2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -1.4606    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.7372   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.7129   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    1.3879    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    1.6626   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    1.7087    1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -0.5025    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    0.4008    1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -1.8415    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.7398   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.6948    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.4646   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -2.0535    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.8569    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -1.3986   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -1.1913   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    0.5585   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    1.3202   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    2.2504   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.3948    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -2.4685    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -1.6159    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -1.1072   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.8277   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    1.2675   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.3054    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -2.2585    1.1932 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  2  0
  8 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  7  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
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 18 36  1  0
M  END


  Mrv0541 05061310342D          

 18 18  0  0  0  0            999 V2000
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    0.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    3.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    3.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038676

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCCN1C(CCC1=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O5/c12-7(10(15)16)3-1-2-6-13-8(11(17)18)4-5-9(13)14/h7-8H,1-6,12H2,(H,15,16)(H,17,18)

> <INCHI_KEY>
KZGLERZNBKMMPP-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O5

> <MOLECULAR_WEIGHT>
258.271

> <EXACT_MASS>
258.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.055728447639893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-amino-5-carboxypentyl)-5-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-3.092312468100026

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.905246704129703

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9710878922941388

> <JCHEM_PKA_STRONGEST_BASIC>
9.526531178016523

> <JCHEM_POLAR_SURFACE_AREA>
120.92999999999999

> <JCHEM_REFRACTIVITY>
60.87520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-amino-5-carboxypentyl)-5-oxopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038676
     RDKit          3D
(2S,2'S)-Pyrosaccharopine
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.0111    1.2396   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.1795    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.9663    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -0.7674   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    0.6253   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    1.2292   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    0.5016   -0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.5628    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -0.7394    2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -1.4606    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.7372   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.7129   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    1.3879    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    1.6626   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    1.7087    1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -0.5025    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    0.4008    1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -1.8415    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.7398   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.6948    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.4646   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -2.0535    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.8569    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -1.3986   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -1.1913   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    0.5585   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    1.3202   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    2.2504   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.3948    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -2.4685    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -1.6159    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -1.1072   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.8277   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    1.2675   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.3054    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -2.2585    1.1932 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  2  0
  8 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  7  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
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 18 36  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.781   4.571   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.114   3.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.658   3.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.888   1.949   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.113   4.571   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.448   4.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.627   4.427   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.619   2.269   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.782   3.801   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.948   5.933   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.448   6.111   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.780   3.801   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       1.763   1.239   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.115   4.571   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.782   2.261   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.412   6.409   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.197   6.964   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   13                                                       
CONECT    7    3   10   12                                                  
CONECT    8    4   11   13                                                  
CONECT    9    5   13   14                                                  
CONECT   10    7   15   16                                                  
CONECT   11    8   17   18                                                  
CONECT   12    7                                                            
CONECT   13    6    8    9                                                  
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0038676
HETATM    1  N1  UNL     1       3.011   1.240  -0.022  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.200  -0.179   0.046  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.910  -0.966   0.077  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.037  -0.767  -1.115  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.569   0.625  -1.359  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.256   1.229  -0.272  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.476   0.502  -0.019  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.695  -0.563   0.896  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.134  -0.739   2.005  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.717  -1.461   0.329  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.186  -0.737  -0.920  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.756   0.713  -0.668  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.713   1.388   0.242  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.882   1.663  -0.130  1.00  0.00           O  
HETATM   15  O3  UNL     1      -3.279   1.709   1.519  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.045  -0.503   1.224  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.473   0.401   1.977  1.00  0.00           O  
HETATM   18  O5  UNL     1       4.332  -1.841   1.447  1.00  0.00           O  
HETATM   19  H1  UNL     1       3.706   1.740  -0.604  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.794   1.695   0.880  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.817  -0.465  -0.851  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.224  -2.053   0.044  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.412  -0.857   1.050  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.123  -1.399  -0.941  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.581  -1.191  -1.996  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.114   0.559  -2.266  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.369   1.320  -1.709  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.569   2.250  -0.619  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.310   1.395   0.671  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.320  -2.468   0.094  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.571  -1.616   1.024  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.671  -1.107  -1.824  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.284  -0.828  -0.966  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.658   1.267  -1.623  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.852   2.305   2.103  1.00  0.00           H  
HETATM   36  H18 UNL     1       5.219  -2.259   1.193  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   12
CONECT    8    9    9   10
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34
CONECT   13   14   14   15
CONECT   15   35
CONECT   16   17   17   18
CONECT   18   36
END

HMDB0038676
     RDKit          3D
(2S,2'S)-Pyrosaccharopine
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.0111    1.2396   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -0.1795    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.9663    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -0.7674   -1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    0.6253   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561    1.2292   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    0.5016   -0.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.5628    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -0.7394    2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -1.4606    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.7372   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.7129   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    1.3879    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    1.6626   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    1.7087    1.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -0.5025    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    0.4008    1.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -1.8415    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.7398   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.6948    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.4646   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -2.0535    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -0.8569    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -1.3986   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810   -1.1913   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    0.5585   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    1.3202   -1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    2.2504   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    1.3948    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -2.4685    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -1.6159    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711   -1.1072   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844   -0.8277   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    1.2675   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.3054    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191   -2.2585    1.1932 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  2  0
  8 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  7  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
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 18 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(5-Amino-5-carboxypentyl)-5-oxopyrrolidine-2-carboxylate	HMDB

Chemical Formula

C₁₁H₁₈N₂O₅

Average Molecular Weight

258.271

Monoisotopic Molecular Weight

258.121571696

IUPAC Name

1-(5-amino-5-carboxypentyl)-5-oxopyrrolidine-2-carboxylic acid

Traditional Name

1-(5-amino-5-carboxypentyl)-5-oxopyrrolidine-2-carboxylic acid

CAS Registry Number

38495-84-0

SMILES

NC(CCCCN1C(CCC1=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H18N2O5/c12-7(10(15)16)3-1-2-6-13-8(11(17)18)4-5-9(13)14/h7-8H,1-6,12H2,(H,15,16)(H,17,18)

InChI Key

KZGLERZNBKMMPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline 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

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid
Oxoproline
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Fatty acid
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038676)
Cytoplasm (HMDB: HMDB0038676)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038676)

Source

Exogenous

Food

Food (HMDB: HMDB0038676)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Plant (HMDB: HMDB0038676)
Poaceae (HMDB: HMDB0038676)

Not Available

Nutrient (HMDB: HMDB0038676)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	245 - 248 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	7719 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	17.7 g/L	ALOGPS
logP	-3	ALOGPS
logP	-3.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.97	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	60.88 m³·mol⁻¹	ChemAxon
Polarizability	26.06 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]+	161.381	31661259
DarkChem	[M-H]-	156.199	31661259
DeepCCS	[M+H]+	156.247	30932474
DeepCCS	[M-H]-	153.256	30932474
DeepCCS	[M-2H]-	188.828	30932474
DeepCCS	[M+Na]+	164.79	30932474
AllCCS	[M+H]+	156.4	32859911
AllCCS	[M+H-H2O]+	153.1	32859911
AllCCS	[M+NH4]+	159.4	32859911
AllCCS	[M+Na]+	160.3	32859911
AllCCS	[M-H]-	158.9	32859911
AllCCS	[M+Na-2H]-	159.0	32859911
AllCCS	[M+HCOO]-	159.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,2'S)-Pyrosaccharopine	NC(CCCCN1C(CCC1=O)C(O)=O)C(O)=O	3399.3	Standard polar	33892256
(2S,2'S)-Pyrosaccharopine	NC(CCCCN1C(CCC1=O)C(O)=O)C(O)=O	2239.7	Standard non polar	33892256
(2S,2'S)-Pyrosaccharopine	NC(CCCCN1C(CCC1=O)C(O)=O)C(O)=O	2510.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,2'S)-Pyrosaccharopine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(=O)N1CCCCC(N)C(=O)O	2334.2	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCCCN1C(=O)CCC1C(=O)O	2329.8	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,1TMS,isomer #3	C[Si](C)(C)NC(CCCCN1C(=O)CCC1C(=O)O)C(=O)O	2419.5	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCCN1C(=O)CCC1C(=O)O[Si](C)(C)C	2304.0	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,2TMS,isomer #2	C[Si](C)(C)NC(CCCCN1C(=O)CCC1C(=O)O[Si](C)(C)C)C(=O)O	2379.8	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,2TMS,isomer #3	C[Si](C)(C)NC(CCCCN1C(=O)CCC1C(=O)O)C(=O)O[Si](C)(C)C	2383.5	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,2TMS,isomer #4	C[Si](C)(C)N(C(CCCCN1C(=O)CCC1C(=O)O)C(=O)O)[Si](C)(C)C	2528.6	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TMS,isomer #1	C[Si](C)(C)NC(CCCCN1C(=O)CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2369.7	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TMS,isomer #1	C[Si](C)(C)NC(CCCCN1C(=O)CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2448.3	Standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCC(=O)N1CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2506.8	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCC(=O)N1CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2521.2	Standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN1C(=O)CCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2510.6	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCCN1C(=O)CCC1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2520.6	Standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(=O)N1CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2531.2	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC(=O)N1CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2571.9	Standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)N1CCCCC(N)C(=O)O	2595.7	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN1C(=O)CCC1C(=O)O	2596.9	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCN1C(=O)CCC1C(=O)O)C(=O)O	2671.2	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCCN1C(=O)CCC1C(=O)O[Si](C)(C)C(C)(C)C	2772.3	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCCN1C(=O)CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2857.8	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CCCCN1C(=O)CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2857.4	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(CCCCN1C(=O)CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2961.9	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN1C(=O)CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3038.2	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN1C(=O)CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3063.4	Standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)N1CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3167.9	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)N1CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3111.5	Standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN1C(=O)CCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3177.9	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCCN1C(=O)CCC1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3139.4	Standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)N1CCCCC(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	3404.2	Semi standard non polar	33892256
(2S,2'S)-Pyrosaccharopine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC(=O)N1CCCCC(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	3322.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'S)-Pyrosaccharopine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9220000000-8b20cbd840e223e2f383	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'S)-Pyrosaccharopine GC-MS (2 TMS) - 70eV, Positive	splash10-000i-5491000000-3cd13a1891fbc8b4de84	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,2'S)-Pyrosaccharopine 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 - (2S,2'S)-Pyrosaccharopine 10V, Positive-QTOF	splash10-08fr-0290000000-f33dce4e443d51cdd94a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 20V, Positive-QTOF	splash10-03ea-2960000000-327f4d8a4d5947144142	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 40V, Positive-QTOF	splash10-001i-9400000000-78afc18073a64de9a581	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 10V, Negative-QTOF	splash10-0bt9-0190000000-a59aac8e9ccbc0af01d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 20V, Negative-QTOF	splash10-03di-3690000000-2b214856aca66f7714b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 40V, Negative-QTOF	splash10-001i-9300000000-48c7c56a787d60fc139d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 10V, Negative-QTOF	splash10-06vi-0950000000-ea2c2e06ca57635ae81a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 20V, Negative-QTOF	splash10-06vi-5960000000-6b8efa38947b07c4de73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 40V, Negative-QTOF	splash10-0006-9400000000-d884eb27e72f98a8ee64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 10V, Positive-QTOF	splash10-0a59-3290000000-c25d73747de5c2f6caf2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 20V, Positive-QTOF	splash10-01x0-6940000000-9d5bac7009aad607b4a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,2'S)-Pyrosaccharopine 40V, Positive-QTOF	splash10-001i-9100000000-3d6e2d419ea8731f488c	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)	2021-09-24	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

FDB018080

KNApSAcK ID

Not Available

Chemspider ID

35014632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752421

PDB ID

Not Available

ChEBI ID

173839

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870461

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 (2S,2'S)-Pyrosaccharopine (HMDB0038676)

MOL for HMDB0038676 ((2S,2'S)-Pyrosaccharopine)

3D MOL for HMDB0038676 ((2S,2'S)-Pyrosaccharopine)

3D SDF for HMDB0038676 ((2S,2'S)-Pyrosaccharopine)

3D-SDF for HMDB0038676 ((2S,2'S)-Pyrosaccharopine)

PDB for HMDB0038676 ((2S,2'S)-Pyrosaccharopine)

3D PDB for HMDB0038676 ((2S,2'S)-Pyrosaccharopine)

SMILES for HMDB0038676 ((2S,2'S)-Pyrosaccharopine)

INCHI for HMDB0038676 ((2S,2'S)-Pyrosaccharopine)

Structure for HMDB0038676 ((2S,2'S)-Pyrosaccharopine)

3D Structure for HMDB0038676 ((2S,2'S)-Pyrosaccharopine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra