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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:24 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029437

Secondary Accession Numbers

HMDB29437

Metabolite Identification

Common Name

Nopalinic acid

Description

Nopalinic acid, also known as nopalinate or ornaline, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Nopalinic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Nopalinic acid.

Structure

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

HMDB0029437
     RDKit          3D
Nopalinic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.2732   -0.1652   -1.9475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    0.1078   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.1151   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -0.9684    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    0.2373    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    0.3569    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.4137    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    0.5148   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.0320    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    1.0455   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    1.1302   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    1.9658   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -1.6075   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -2.3711   -0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -2.0298   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    0.3964    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.6115    2.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    0.2856    3.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -0.3624   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -0.9639   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    1.0063   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    0.1824    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -2.0184   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -1.1182   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.9031    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.7641    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    1.1173    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.2233   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.7419    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    0.8113   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.5152    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.9652   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -0.0468    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622    1.7772   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.0320   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    1.1544    3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 15 35  1  0
 18 36  1  0
M  END


  Mrv0541 05061304462D          

 18 17  0  0  0  0            999 V2000
    6.0473    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  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  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029437

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
UXZAXFPFSQRZOZ-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O6

> <MOLECULAR_WEIGHT>
262.2597

> <EXACT_MASS>
262.116486318

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.459325752250876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid

> <ALOGPS_LOGP>
-3.25

> <JCHEM_LOGP>
-6.1543292786205654

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1915041763285137

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.582275579961246

> <JCHEM_PKA_STRONGEST_BASIC>
10.236679663561041

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
59.352000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029437
     RDKit          3D
Nopalinic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.2732   -0.1652   -1.9475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    0.1078   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.1151   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -0.9684    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    0.2373    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    0.3569    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.4137    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    0.5148   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.0320    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    1.0455   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    1.1302   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    1.9658   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -1.6075   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -2.3711   -0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -2.0298   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    0.3964    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.6115    2.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    0.2856    3.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -0.3624   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -0.9639   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    1.0063   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    0.1824    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -2.0184   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -1.1182   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.9031    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.7641    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    1.1173    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.2233   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.7419    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    0.8113   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.5152    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.9652   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -0.0468    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622    1.7772   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.0320   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    1.1544    3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 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      11.288   1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.288  -0.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.622   1.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955  -1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621  -0.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621  -4.977   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.622   3.493   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       9.955  -2.667   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.620  -1.127   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.287  -1.127   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.621   1.183   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.287  -5.747   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.955  -5.747   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1   11                                                       
CONECT    6    2    9   12                                                  
CONECT    7    3   10   12                                                  
CONECT    8    4   13   14                                                  
CONECT    9    6   15   16                                                  
CONECT   10    7   17   18                                                  
CONECT   11    5                                                            
CONECT   12    6    7                                                       
CONECT   13    8                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0029437
HETATM    1  N1  UNL     1      -4.273  -0.165  -1.948  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.622   0.108  -0.666  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.723  -1.115  -0.407  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.997  -0.968   0.921  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.109   0.237   0.988  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.034   0.357   0.128  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.167  -0.414   0.289  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.293   0.515  -0.128  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.675   0.032   0.028  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.645   1.046  -0.488  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.817   1.130  -0.130  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.183   1.966  -1.453  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.183  -1.608  -0.563  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.181  -2.371  -0.777  1.00  0.00           O  
HETATM   15  O4  UNL     1       2.324  -2.030  -1.241  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.769   0.396   2.448  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.353   0.611   2.904  1.00  0.00           O  
HETATM   18  O6  UNL     1      -1.851   0.286   3.320  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.579  -0.362  -2.701  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.938  -0.964  -1.816  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.997   1.006  -0.726  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.353   0.182   0.154  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.341  -2.018  -0.444  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.045  -1.118  -1.261  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.559  -1.903   1.260  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.845  -0.764   1.657  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.793   1.117   0.801  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.080   1.223  -0.434  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.368  -0.742   1.329  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.146   0.811  -1.216  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.184   1.515   0.411  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.917  -0.965  -0.349  1.00  0.00           H  
HETATM   33  H15 UNL     1       3.883  -0.047   1.152  1.00  0.00           H  
HETATM   34  H16 UNL     1       4.262   1.777  -2.458  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.365  -2.032  -2.268  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.198   1.154   3.686  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   16   27
CONECT    6    7   28
CONECT    7    8   13   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   11   12
CONECT   12   34
CONECT   13   14   14   15
CONECT   15   35
CONECT   16   17   17   18
CONECT   18   36
END

HMDB0029437
     RDKit          3D
Nopalinic acid
 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.2732   -0.1652   -1.9475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216    0.1078   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -1.1151   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -0.9684    0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    0.2373    0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    0.3569    0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.4137    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    0.5148   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.0320    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    1.0455   -0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166    1.1302   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    1.9658   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833   -1.6075   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -2.3711   -0.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -2.0298   -1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    0.3964    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.6115    2.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    0.2856    3.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -0.3624   -2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -0.9639   -1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    1.0063   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528    0.1824    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -2.0184   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451   -1.1182   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -1.9031    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.7641    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    1.1173    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.2233   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684   -0.7419    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    0.8113   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    1.5152    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -0.9652   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -0.0468    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622    1.7772   -2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.0320   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    1.1544    3.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 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
N2-(1,3-Dicarboxypropyl)ornithine	ChEBI
Nopalinate	Generator
N-(4-Amino-1-carboxybutyl)glutamic acid, 9ci	HMDB
Ornaline	HMDB
Nopalinic acid	ChEBI

Chemical Formula

C₁₀H₁₈N₂O₆

Average Molecular Weight

262.2597

Monoisotopic Molecular Weight

262.116486318

IUPAC Name

2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid

Traditional Name

2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid

CAS Registry Number

63409-16-5

SMILES

NCCCC(NC(CCC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)

InChI Key

UXZAXFPFSQRZOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Amino fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029437)
Cytoplasm (HMDB: HMDB0029437)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029437)

Source

Endogenous

Endogenous (HMDB: HMDB0029437)

Exogenous

Food

Food (HMDB: HMDB0029437)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	89810 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	12.1 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-6.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.58	ChemAxon
pKa (Strongest Basic)	10.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	59.35 m³·mol⁻¹	ChemAxon
Polarizability	25.46 Å³	ChemAxon
Number of Rings	0	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]+	162.148	31661259
DarkChem	[M-H]-	159.939	31661259
DeepCCS	[M+H]+	155.545	30932474
DeepCCS	[M-H]-	152.676	30932474
DeepCCS	[M-2H]-	187.603	30932474
DeepCCS	[M+Na]+	163.801	30932474
AllCCS	[M+H]+	157.2	32859911
AllCCS	[M+H-H2O]+	154.2	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	160.9	32859911
AllCCS	[M-H]-	157.4	32859911
AllCCS	[M+Na-2H]-	157.8	32859911
AllCCS	[M+HCOO]-	158.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nopalinic acid	NCCCC(NC(CCC(O)=O)C(O)=O)C(O)=O	3550.5	Standard polar	33892256
Nopalinic acid	NCCCC(NC(CCC(O)=O)C(O)=O)C(O)=O	2072.3	Standard non polar	33892256
Nopalinic acid	NCCCC(NC(CCC(O)=O)C(O)=O)C(O)=O	2271.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nopalinic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(CCCN)C(=O)O)C(=O)O	2366.8	Semi standard non polar	33892256
Nopalinic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(CCCN)C(=O)O	2359.9	Semi standard non polar	33892256
Nopalinic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN)NC(CCC(=O)O)C(=O)O	2353.6	Semi standard non polar	33892256
Nopalinic acid,1TMS,isomer #4	C[Si](C)(C)NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O	2506.2	Semi standard non polar	33892256
Nopalinic acid,1TMS,isomer #5	C[Si](C)(C)N(C(CCCN)C(=O)O)C(CCC(=O)O)C(=O)O	2414.0	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(CCCN)C(=O)O[Si](C)(C)C)C(=O)O	2313.3	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #10	C[Si](C)(C)N(CCCC(NC(CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C	2696.7	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #11	C[Si](C)(C)NCCCC(C(=O)O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2565.3	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(CCCN)C(=O)O)C(=O)O[Si](C)(C)C	2317.9	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #3	C[Si](C)(C)NCCCC(NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	2502.7	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN)C(=O)O)[Si](C)(C)C	2374.9	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2319.2	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #6	C[Si](C)(C)NCCCC(NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	2499.1	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(CCCN)C(=O)O)[Si](C)(C)C	2377.4	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #8	C[Si](C)(C)NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	2492.9	Semi standard non polar	33892256
Nopalinic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCN)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2370.8	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(CCCN)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2312.8	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2658.8	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #11	C[Si](C)(C)NCCCC(C(=O)O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2510.4	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)NC(CCC(=O)O)C(=O)O	2652.1	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #13	C[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2505.7	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #14	C[Si](C)(C)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(CCC(=O)O)C(=O)O	2723.7	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #2	C[Si](C)(C)NCCCC(NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2419.5	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2354.1	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #4	C[Si](C)(C)NCCCC(NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2420.9	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(CCCN)C(=O)O)[Si](C)(C)C	2360.9	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2659.1	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #7	C[Si](C)(C)NCCCC(C(=O)O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2512.0	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #8	C[Si](C)(C)NCCCC(NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2425.3	Semi standard non polar	33892256
Nopalinic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCCN)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2380.9	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #1	C[Si](C)(C)NCCCC(NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2398.4	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #1	C[Si](C)(C)NCCCC(NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2461.1	Standard non polar	33892256
Nopalinic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2695.2	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2542.3	Standard non polar	33892256
Nopalinic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2690.2	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2541.0	Standard non polar	33892256
Nopalinic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2351.3	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(CCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2395.4	Standard non polar	33892256
Nopalinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2608.3	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2521.0	Standard non polar	33892256
Nopalinic acid,4TMS,isomer #4	C[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2437.5	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #4	C[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2491.7	Standard non polar	33892256
Nopalinic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2609.0	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2521.8	Standard non polar	33892256
Nopalinic acid,4TMS,isomer #6	C[Si](C)(C)NCCCC(C(=O)O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2443.5	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #6	C[Si](C)(C)NCCCC(C(=O)O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2492.0	Standard non polar	33892256
Nopalinic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2682.6	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2574.8	Standard non polar	33892256
Nopalinic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2620.7	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2507.5	Standard non polar	33892256
Nopalinic acid,4TMS,isomer #9	C[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2470.3	Semi standard non polar	33892256
Nopalinic acid,4TMS,isomer #9	C[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2461.2	Standard non polar	33892256
Nopalinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2558.4	Semi standard non polar	33892256
Nopalinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2547.2	Standard non polar	33892256
Nopalinic acid,5TMS,isomer #2	C[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2424.9	Semi standard non polar	33892256
Nopalinic acid,5TMS,isomer #2	C[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2514.1	Standard non polar	33892256
Nopalinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2664.7	Semi standard non polar	33892256
Nopalinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2579.9	Standard non polar	33892256
Nopalinic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2671.5	Semi standard non polar	33892256
Nopalinic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2580.1	Standard non polar	33892256
Nopalinic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2698.4	Semi standard non polar	33892256
Nopalinic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2559.0	Standard non polar	33892256
Nopalinic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2656.8	Semi standard non polar	33892256
Nopalinic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2608.8	Standard non polar	33892256
Nopalinic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN)C(=O)O)C(=O)O	2634.0	Semi standard non polar	33892256
Nopalinic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(CCCN)C(=O)O	2631.3	Semi standard non polar	33892256
Nopalinic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN)NC(CCC(=O)O)C(=O)O	2624.5	Semi standard non polar	33892256
Nopalinic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O	2772.5	Semi standard non polar	33892256
Nopalinic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCCN)C(=O)O)C(CCC(=O)O)C(=O)O	2666.2	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2819.7	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCCC(NC(CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3108.5	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3045.8	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2824.6	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC(NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3007.5	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2876.9	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2807.4	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3001.0	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(CCCN)C(=O)O)[Si](C)(C)C(C)(C)C	2871.3	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2989.7	Semi standard non polar	33892256
Nopalinic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2867.1	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2988.3	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3332.4	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3254.1	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(CCC(=O)O)C(=O)O	3325.7	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3249.8	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(CCC(=O)O)C(=O)O	3376.3	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3135.4	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3080.5	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC(NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3132.8	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3084.1	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3337.9	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3259.8	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC(NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3127.2	Semi standard non polar	33892256
Nopalinic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3087.1	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC(NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3254.0	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC(NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3140.7	Standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3592.1	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3173.2	Standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3587.8	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3172.7	Standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3269.5	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3099.1	Standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3504.7	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3203.3	Standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3398.6	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3136.6	Standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3506.5	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3205.5	Standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3402.0	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3137.9	Standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3581.8	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3182.3	Standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3504.3	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3175.2	Standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3402.1	Semi standard non polar	33892256
Nopalinic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3122.1	Standard non polar	33892256
Nopalinic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3649.2	Semi standard non polar	33892256
Nopalinic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3358.7	Standard non polar	33892256
Nopalinic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3528.0	Semi standard non polar	33892256
Nopalinic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3301.6	Standard non polar	33892256
Nopalinic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3757.4	Semi standard non polar	33892256
Nopalinic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3357.9	Standard non polar	33892256
Nopalinic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3759.1	Semi standard non polar	33892256
Nopalinic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3358.3	Standard non polar	33892256
Nopalinic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3776.5	Semi standard non polar	33892256
Nopalinic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3348.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nopalinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01c3-9870000000-49d9ef46c180d3749629	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nopalinic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0itl-9115400000-5c19440e337b89d98b7a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nopalinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nopalinic acid 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 - Nopalinic acid 10V, Positive-QTOF	splash10-0002-0290000000-d6d4b38edd2947258179	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 20V, Positive-QTOF	splash10-0v4j-1590000000-e5b530fef9dbf48b1c6b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 40V, Positive-QTOF	splash10-0fk9-6910000000-679650774a5e4f8ab877	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 10V, Negative-QTOF	splash10-03xr-0290000000-68e30892d6c2afb36d90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 20V, Negative-QTOF	splash10-01b9-1890000000-403ea612551284511331	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 40V, Negative-QTOF	splash10-05fr-9700000000-9d7f7c27aa455389da67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 10V, Negative-QTOF	splash10-03di-0190000000-e5670d1af21dd57874a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 20V, Negative-QTOF	splash10-0gxt-1930000000-6f6fbff755aad691c459	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 40V, Negative-QTOF	splash10-0f7n-8900000000-e575f7b0a55953e29441	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 10V, Positive-QTOF	splash10-03di-0190000000-4594e9af2cc9d8272d7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 20V, Positive-QTOF	splash10-00kb-3970000000-1367cb29728ce7ef375f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nopalinic acid 40V, Positive-QTOF	splash10-000i-9100000000-8fe856314b773dc82c5c	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4474580

PDB ID

Not Available

ChEBI ID

133921

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809471

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 Nopalinic acid (HMDB0029437)

MOL for HMDB0029437 (Nopalinic acid)

3D MOL for HMDB0029437 (Nopalinic acid)

3D SDF for HMDB0029437 (Nopalinic acid)

3D-SDF for HMDB0029437 (Nopalinic acid)

PDB for HMDB0029437 (Nopalinic acid)

3D PDB for HMDB0029437 (Nopalinic acid)

SMILES for HMDB0029437 (Nopalinic acid)

INCHI for HMDB0029437 (Nopalinic acid)

Structure for HMDB0029437 (Nopalinic acid)

3D Structure for HMDB0029437 (Nopalinic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra