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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:07:21 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035173

Secondary Accession Numbers

HMDB35173

Metabolite Identification

Common Name

2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium

Description

2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 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. Based on a literature review a significant number of articles have been published on 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium.

Structure

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

HMDB0035173
     RDKit          3D
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrr...
 42 43  0  0  0  0  0  0  0  0999 V2000
    2.7026   -2.2259   -1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -1.2706   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -1.5112   -0.8752 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.0199    0.0882   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    1.1102   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    2.1940    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    1.5409    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    0.1301    1.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -1.0013    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.5588    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.6832    2.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.9896    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -1.4907    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -1.1433    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -0.1542   -0.0074 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6470    0.7973   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    1.8406   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    1.0644   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    0.0828   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245   -1.1822   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -1.1152   -1.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -2.3895   -1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    0.4285   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    0.6962   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.5466   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    2.5163    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    3.0855   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    1.8019    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    1.9109    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -1.4321    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -2.6059    3.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.1479    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -2.4009    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -1.7932    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.4160    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.4153   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    2.7001   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    2.1272   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    1.6919   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    0.5368   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    0.4726    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -3.0989   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8  4  1  0
 19 15  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
M  CHG  2   3  -1  15   1
M  END

  Mrv0541 05061308172D          

 22 23  0  0  0  0            999 V2000
   -4.7652    3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796    5.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    4.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7865    5.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521    4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671    5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9476    3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    4.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8728    4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5872    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    4.0992    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.1191    4.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914    2.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    5.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    5.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3017    4.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5872    3.6650    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 10 17  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
M  CHG  2  16   1  22  -1
M  END
> <DATABASE_ID>
HMDB0035173

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCC\[N+]1=C/C=C/C(/O)=C\N1CCCC1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O5/c18-11(10-17-9-3-6-13(17)15(21)22)4-1-7-16-8-2-5-12(16)14(19)20/h1,4,7,10,12-13H,2-3,5-6,8-9H2,(H2-,18,19,20,21,22)

> <INCHI_KEY>
DJTFHMOANYEGKP-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O5

> <MOLECULAR_WEIGHT>
308.3297

> <EXACT_MASS>
308.13722176

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.260491759268536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-2-carboxy-1-[(2E,4E)-5-(2-carboxylatopyrrolidin-1-yl)-4-hydroxypenta-2,4-dien-1-ylidene]-1λ⁵-pyrrolidin-1-ylium

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-5.2206211675133565

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0629394748948293

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0147397399199365

> <JCHEM_PKA_STRONGEST_BASIC>
6.72834427458913

> <JCHEM_POLAR_SURFACE_AREA>
103.91

> <JCHEM_REFRACTIVITY>
102.92569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-2-carboxy-1-[(2E,4E)-5-(2-carboxylatopyrrolidin-1-yl)-4-hydroxypenta-2,4-dien-1-ylidene]-1λ⁵-pyrrolidin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035173
     RDKit          3D
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrr...
 42 43  0  0  0  0  0  0  0  0999 V2000
    2.7026   -2.2259   -1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -1.2706   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -1.5112   -0.8752 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.0199    0.0882   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    1.1102   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    2.1940    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    1.5409    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    0.1301    1.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -1.0013    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.5588    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.6832    2.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.9896    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -1.4907    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -1.1433    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -0.1542   -0.0074 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6470    0.7973   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    1.8406   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    1.0644   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    0.0828   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245   -1.1822   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -1.1152   -1.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -2.3895   -1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    0.4285   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    0.6962   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.5466   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    2.5163    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    3.0855   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    1.8019    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    1.9109    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -1.4321    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -2.6059    3.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.1479    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -2.4009    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -1.7932    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.4160    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.4153   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    2.7001   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    2.1272   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    1.6919   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    0.5368   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    0.4726    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -3.0989   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8  4  1  0
 19 15  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
M  CHG  2   3  -1  15   1
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      -8.895   7.097   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.270   6.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.029  11.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.360   7.573   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.794   7.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.535  10.683   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.751   8.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.810   6.187   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.259   9.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.969   7.018   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.504   6.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.040   8.557   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.696   9.151   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.040  10.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.029   8.381   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -6.286   7.652   0.000  0.00  0.00           N+1
HETATM   17  N   UNK     0     -13.289   8.525   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0     -11.184   5.036   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.706  10.867   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.374  10.867   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -17.363   9.151   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -16.029   6.841   0.000  0.00  0.00           O-1
CONECT    1    4    7                                                       
CONECT    2    5    8                                                       
CONECT    3    6    9                                                       
CONECT    4    1   11                                                       
CONECT    5    2   12                                                       
CONECT    6    3   13                                                       
CONECT    7    1   16                                                       
CONECT    8    2   16                                                       
CONECT    9    3   17                                                       
CONECT   10   11   17                                                       
CONECT   11    4   10   18                                                  
CONECT   12    5   14   16                                                  
CONECT   13    6   15   17                                                  
CONECT   14   12   19   20                                                  
CONECT   15   13   21   22                                                  
CONECT   16    7    8   12                                                  
CONECT   17    9   10   13                                                  
CONECT   18   11                                                            
CONECT   19   14                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0035173
HETATM    1  O1  UNL     1       2.703  -2.226  -1.002  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.484  -1.271  -0.774  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.845  -1.511  -0.875  1.00  0.00           O1-
HETATM    4  C2  UNL     1       3.020   0.088  -0.405  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.106   1.110  -0.483  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.617   2.194   0.450  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.541   1.541   1.313  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.652   0.130   1.018  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.470  -1.001   1.830  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.299  -1.559   1.969  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.164  -2.683   2.788  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.134  -0.990   1.256  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.062  -1.491   1.346  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.312  -1.143   0.782  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.556  -0.154  -0.007  1.00  0.00           N1+
HETATM   16  C11 UNL     1      -1.647   0.797  -0.480  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.500   1.841  -1.222  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.711   1.064  -1.641  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.914   0.083  -0.536  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.524  -1.182  -1.038  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.712  -1.115  -1.452  1.00  0.00           O  
HETATM   22  O5  UNL     1      -3.849  -2.389  -1.064  1.00  0.00           O  
HETATM   23  H1  UNL     1       2.178   0.428  -1.045  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.091   0.696  -0.153  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.226   1.547  -1.500  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.482   2.516   1.060  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.242   3.085  -0.081  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.758   1.802   2.347  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.527   1.911   1.011  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.305  -1.432   2.359  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.486  -2.606   3.547  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.309  -0.148   0.651  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.059  -2.401   2.036  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.192  -1.793   1.054  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.187   1.416   0.351  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.872   0.415  -1.178  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.731   2.700  -0.583  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.948   2.127  -2.124  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.622   1.692  -1.712  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.566   0.537  -2.605  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.517   0.473   0.302  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.156  -3.099  -1.722  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    8   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9
CONECT    9   10   10   30
CONECT   10   11   12
CONECT   11   31
CONECT   12   13   13   32
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   19
CONECT   16   17   35   36
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   20   41
CONECT   20   21   21   22
CONECT   22   42
END

HMDB0035173
     RDKit          3D
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrr...
 42 43  0  0  0  0  0  0  0  0999 V2000
    2.7026   -2.2259   -1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -1.2706   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -1.5112   -0.8752 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.0199    0.0882   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    1.1102   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    2.1940    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    1.5409    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    0.1301    1.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695   -1.0013    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.5588    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.6832    2.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.9896    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -1.4907    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -1.1433    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -0.1542   -0.0074 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6470    0.7973   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    1.8406   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    1.0644   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    0.0828   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5245   -1.1822   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7122   -1.1152   -1.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -2.3895   -1.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    0.4285   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    0.6962   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.5466   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    2.5163    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2420    3.0855   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    1.8019    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    1.9109    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -1.4321    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -2.6059    3.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.1479    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -2.4009    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -1.7932    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.4160    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.4153   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    2.7001   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    2.1272   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    1.6919   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    0.5368   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    0.4726    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555   -3.0989   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  8  4  1  0
 19 15  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
M  CHG  2   3  -1  15   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(2-Carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienal (2-carboxypyrrolidine)imine	HMDB

Chemical Formula

C₁₅H₂₀N₂O₅

Average Molecular Weight

308.3297

Monoisotopic Molecular Weight

308.13722176

IUPAC Name

(1E)-2-carboxy-1-[(2E,4E)-5-(2-carboxylatopyrrolidin-1-yl)-4-hydroxypenta-2,4-dien-1-ylidene]-1λ⁵-pyrrolidin-1-ylium

Traditional Name

(1E)-2-carboxy-1-[(2E,4E)-5-(2-carboxylatopyrrolidin-1-yl)-4-hydroxypenta-2,4-dien-1-ylidene]-1λ⁵-pyrrolidin-1-ylium

CAS Registry Number

214150-43-3

SMILES

OC(=O)C1CCC\[N+]1=C/C=C/C(/O)=C\N1CCCC1C([O-])=O

InChI Identifier

InChI=1S/C15H20N2O5/c18-11(10-17-9-3-6-13(17)15(21)22)4-1-7-16-8-2-5-12(16)14(19)20/h1,4,7,10,12-13H,2-3,5-6,8-9H2,(H2-,18,19,20,21,22)

InChI Key

DJTFHMOANYEGKP-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
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Dicarboxylic acid or derivatives
Pyrrolidine
Carboxylic acid salt
Amino acid
Shiff base
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Enamine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Carbonyl group
Organic salt
Organic oxygen compound
Organic zwitterion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035173)
Cytoplasm (HMDB: HMDB0035173)

Source

Exogenous

Exogenous (HMDB: HMDB0035173)

Food

Food (HMDB: HMDB0035173)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035173)

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	0.52 g/L	ALOGPS
logP	-0.24	ALOGPS
logP	-5.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.01	ChemAxon
pKa (Strongest Basic)	6.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.93 m³·mol⁻¹	ChemAxon
Polarizability	31.26 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	173.565	30932474
DeepCCS	[M-H]-	171.207	30932474
DeepCCS	[M-2H]-	204.092	30932474
DeepCCS	[M+Na]+	179.658	30932474
AllCCS	[M+H]+	169.7	32859911
AllCCS	[M+H-H2O]+	166.6	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.4	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	170.9	32859911
AllCCS	[M+HCOO]-	170.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium	OC(=O)C1CCC\[N+]1=C/C=C/C(/O)=C\N1CCCC1C([O-])=O	4215.0	Standard polar	33892256
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium	OC(=O)C1CCC\[N+]1=C/C=C/C(/O)=C\N1CCCC1C([O-])=O	2823.6	Standard non polar	33892256
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium	OC(=O)C1CCC\[N+]1=C/C=C/C(/O)=C\N1CCCC1C([O-])=O	2926.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC/[N+]1=C\C=C\C(O)=C/N1CCCC1C(=O)[O-]	2741.8	Semi standard non polar	33892256
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium,1TMS,isomer #2	C[Si](C)(C)OC(/C=C/C=[N+]1\CCCC1C(=O)O)=C/N1CCCC1C(=O)[O-]	2915.9	Semi standard non polar	33892256
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCC/[N+]1=C\C=C\C(=C/N1CCCC1C(=O)[O-])O[Si](C)(C)C	2886.8	Semi standard non polar	33892256
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC/[N+]1=C\C=C\C(O)=C/N1CCCC1C(=O)[O-]	2992.7	Semi standard non polar	33892256
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(/C=C/C=[N+]1\CCCC1C(=O)O)=C/N1CCCC1C(=O)[O-]	3162.4	Semi standard non polar	33892256
2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCC/[N+]1=C\C=C\C(=C/N1CCCC1C(=O)[O-])O[Si](C)(C)C(C)(C)C	3362.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium GC-MS (Non-derivatized) - 70eV, Positive	splash10-02bf-3590000000-afa63eb32c193ce30a44	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium GC-MS (2 TMS) - 70eV, Positive	splash10-002f-6569300000-7a02599e6372add1036d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 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 - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 10V, Positive-QTOF	splash10-0a4i-0009000000-7598f43ce5f1eac16e13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 20V, Positive-QTOF	splash10-0zfr-2149000000-07de2520f5c7ff35edbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 40V, Positive-QTOF	splash10-02vi-9810000000-45f8d59017eddb4d8890	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 10V, Negative-QTOF	splash10-0a4i-0019000000-abb2300d1641f33172e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 20V, Negative-QTOF	splash10-0a4i-4529000000-6ccd50e83c7c26517b75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 40V, Negative-QTOF	splash10-0006-9100000000-6eef329e28e636517f24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 10V, Positive-QTOF	splash10-052f-0896000000-3619a61d52127d6e37f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 20V, Positive-QTOF	splash10-06rf-1982000000-3a427df132fef4aa521c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 40V, Positive-QTOF	splash10-01q3-4940000000-31d793a18c6d0bd6fb71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 10V, Negative-QTOF	splash10-0ik9-0891000000-81905a8076c571070088	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 20V, Negative-QTOF	splash10-114i-1931000000-4c1f656ef100b41b1111	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 40V, Negative-QTOF	splash10-03dl-6910000000-08e13ce31ab7dce8c288	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB013813

KNApSAcK ID

Not Available

Chemspider ID

35013863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751678

PDB ID

Not Available

ChEBI ID

174204

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 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium (HMDB0035173)

MOL for HMDB0035173 (2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium)

3D MOL for HMDB0035173 (2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium)

3D SDF for HMDB0035173 (2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium)

3D-SDF for HMDB0035173 (2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium)

PDB for HMDB0035173 (2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium)

3D PDB for HMDB0035173 (2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium)

SMILES for HMDB0035173 (2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium)

INCHI for HMDB0035173 (2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium)

Structure for HMDB0035173 (2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium)

3D Structure for HMDB0035173 (2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra