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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:41:03 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033909

Secondary Accession Numbers

HMDB33909

Metabolite Identification

Common Name

2'-Deoxymugineic acid

Description

2'-Deoxymugineic acid, also known as 2'-deoxymugineate, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. 2'-Deoxymugineic acid has been detected, but not quantified in, several different foods, such as cashew nuts (Anacardium occidentale), dills (Anethum graveolens), common wheats (Triticum aestivum), sweet bays (Laurus nobilis), and common cabbages (Brassica oleracea). This could make 2'-deoxymugineic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'-Deoxymugineic acid.

Structure

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

HMDB0033909
     RDKit          3D
2'-Deoxymugineic acid
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.4677   -0.8653   -2.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -1.2409   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204   -2.5879   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -0.2657   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    1.0148   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -0.3923   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.6290    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.6078    0.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.0517   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.7802   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.6803    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -1.2718    0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -1.3843   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -2.0517    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -1.0673    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.1993    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    0.3349    2.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    1.2762    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    2.4475   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    3.1810   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    2.9910   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -2.9155   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.4626    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.4872   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -0.1302   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.4189   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    0.2946    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    1.5832    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    1.1588    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.3870   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.2454   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.3037    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -1.1676   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -0.9656    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -2.0628   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.4939   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378   -3.0900    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -1.8054    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -1.5629    2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    2.1821    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    3.7274   -1.7548 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  2  0
 19 21  1  0
 15 12  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 21 41  1  0
M  END


  Mrv0541 05061307262D          

 21 21  0  0  0  0            999 V2000
    5.0631    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    1.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    1.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    2.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    2.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    2.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033909

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
CUZKLRTTYZOCSD-UHFFFAOYSA-N

> <FORMULA>
C12H20N2O7

> <MOLECULAR_WEIGHT>
304.2964

> <EXACT_MASS>
304.127051004

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.92445301968029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}azetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-7.064278354782984

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.7519574549030739

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.049051669201026

> <JCHEM_PKA_STRONGEST_BASIC>
10.420933511214942

> <JCHEM_POLAR_SURFACE_AREA>
147.4

> <JCHEM_REFRACTIVITY>
69.1217

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}azetidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033909
     RDKit          3D
2'-Deoxymugineic acid
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.4677   -0.8653   -2.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -1.2409   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204   -2.5879   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -0.2657   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    1.0148   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -0.3923   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.6290    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.6078    0.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.0517   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.7802   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.6803    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -1.2718    0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -1.3843   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -2.0517    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -1.0673    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.1993    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    0.3349    2.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    1.2762    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    2.4475   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    3.1810   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    2.9910   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -2.9155   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.4626    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.4872   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -0.1302   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.4189   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    0.2946    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    1.5832    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    1.1588    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.3870   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.2454   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.3037    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -1.1676   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -0.9656    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -2.0628   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.4939   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378   -3.0900    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -1.8054    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -1.5629    2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    2.1821    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    3.7274   -1.7548 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  2  0
 19 21  1  0
 15 12  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 21 41  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       9.451   2.230   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.117   2.230   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.437   1.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.118   3.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.783   3.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.051   0.743   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.450   3.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.038   2.629   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.785   3.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.450   4.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.808   3.963   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.119   2.230   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.784   2.230   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.449   2.230   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      10.785   4.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.784   5.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.117   5.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.348   3.963   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.038   5.296   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.452   3.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.119   0.690   0.000  0.00  0.00           O+0
CONECT    1    4    9                                                       
CONECT    2    5    7                                                       
CONECT    3    6    8                                                       
CONECT    4    1   13                                                       
CONECT    5    2   14                                                       
CONECT    6    3   14                                                       
CONECT    7    2   10   13                                                  
CONECT    8    3   11   14                                                  
CONECT    9    1   12   15                                                  
CONECT   10    7   16   17                                                  
CONECT   11    8   18   19                                                  
CONECT   12    9   20   21                                                  
CONECT   13    4    7                                                       
CONECT   14    5    6    8                                                  
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0033909
HETATM    1  O1  UNL     1       5.468  -0.865  -2.857  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.865  -1.241  -1.835  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.620  -2.588  -1.626  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.403  -0.266  -0.832  1.00  0.00           C  
HETATM    5  O3  UNL     1       4.744   1.015  -1.232  1.00  0.00           O  
HETATM    6  C3  UNL     1       2.892  -0.392  -0.607  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.470   0.629   0.431  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.074   0.608   0.725  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.273   1.052  -0.372  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.221   0.780  -0.063  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.352  -0.680   0.129  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.544  -1.272   0.414  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.659  -1.384  -0.438  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.345  -2.052   0.773  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.392  -1.067   1.498  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.114   0.199   1.680  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.826   0.335   2.704  1.00  0.00           O  
HETATM   18  O5  UNL     1      -4.082   1.276   0.812  1.00  0.00           O  
HETATM   19  C12 UNL     1       0.462   2.447  -0.765  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.262   3.181  -0.151  1.00  0.00           O  
HETATM   21  O7  UNL     1      -0.238   2.991  -1.825  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.205  -2.916  -0.783  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.947  -0.463   0.123  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.329   1.487  -0.591  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.432  -0.130  -1.586  1.00  0.00           H  
HETATM   26  H5  UNL     1       2.680  -1.419  -0.297  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.987   0.295   1.383  1.00  0.00           H  
HETATM   28  H7  UNL     1       2.895   1.583   0.124  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.928   1.159   1.601  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.492   0.387  -1.239  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.819   1.245  -0.838  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.361   1.304   0.923  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.910  -1.168  -0.796  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.589  -0.966   0.916  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.591  -2.063  -1.308  1.00  0.00           H  
HETATM   36  H15 UNL     1      -4.242  -0.494  -0.698  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.038  -3.090   0.929  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.400  -1.805   0.888  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.051  -1.563   2.432  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.731   2.182   1.091  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.924   3.727  -1.755  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   22
CONECT    4    5    6   23
CONECT    5   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29
CONECT    9   10   19   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   15
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   39
CONECT   16   17   17   18
CONECT   18   40
CONECT   19   20   20   21
CONECT   21   41
END

HMDB0033909
     RDKit          3D
2'-Deoxymugineic acid
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.4677   -0.8653   -2.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -1.2409   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204   -2.5879   -1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -0.2657   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    1.0148   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -0.3923   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.6290    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.6078    0.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.0517   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.7802   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.6803    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -1.2718    0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6587   -1.3843   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -2.0517    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923   -1.0673    1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.1993    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    0.3349    2.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    1.2762    0.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    2.4475   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    3.1810   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    2.9910   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -2.9155   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.4626    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291    1.4872   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -0.1302   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.4189   -0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    0.2946    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    1.5832    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    1.1588    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    0.3870   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.2454   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.3037    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -1.1676   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -0.9656    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -2.0628   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.4939   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378   -3.0900    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -1.8054    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -1.5629    2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    2.1821    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    3.7274   -1.7548 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  2  0
 19 21  1  0
 15 12  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 21 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2'-Deoxymugineate	Generator
2'-Dma	HMDB, MeSH
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}azetidine-2-carboxylate	Generator
(13c4)-2'-Deoxymugineic acid	MeSH
2'-Deoxymugineic acid	MeSH

Chemical Formula

C₁₂H₂₀N₂O₇

Average Molecular Weight

304.2964

Monoisotopic Molecular Weight

304.127051004

IUPAC Name

1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}azetidine-2-carboxylic acid

Traditional Name

1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}azetidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)

InChI Key

CUZKLRTTYZOCSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Amino fatty acid
Azetidinecarboxylic acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Fatty acyl
1,3-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Secondary alcohol
Azetidine
Amino acid
Organoheterocyclic compound
Azacycle
Secondary amine
Carboxylic acid
Secondary aliphatic amine
Carbonyl group
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 29808030)

Cellular substructure

Extracellular (HMDB: HMDB0033909)
Cytoplasm (HMDB: HMDB0033909)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033909)

Source

Exogenous

Food

Food (HMDB: HMDB0033909)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0033909)

Not Available

Nutrient (HMDB: HMDB0033909)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198.5 - 200.5 °C	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	20.1 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-7.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.05	ChemAxon
pKa (Strongest Basic)	10.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	147.4 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	69.12 m³·mol⁻¹	ChemAxon
Polarizability	29.92 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]+	168.761	31661259
DarkChem	[M-H]-	164.738	31661259
DeepCCS	[M+H]+	160.836	30932474
DeepCCS	[M-H]-	158.478	30932474
DeepCCS	[M-2H]-	191.364	30932474
DeepCCS	[M+Na]+	166.929	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	162.4	32859911
AllCCS	[M+NH4]+	167.7	32859911
AllCCS	[M+Na]+	168.4	32859911
AllCCS	[M-H]-	168.6	32859911
AllCCS	[M+Na-2H]-	168.7	32859911
AllCCS	[M+HCOO]-	168.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Deoxymugineic acid	OC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O	3304.1	Standard polar	33892256
2'-Deoxymugineic acid	OC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O	2151.6	Standard non polar	33892256
2'-Deoxymugineic acid	OC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O	2587.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Deoxymugineic acid,1TMS,isomer #1	C[Si](C)(C)OC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O	2594.7	Semi standard non polar	33892256
2'-Deoxymugineic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(O)C(=O)O)C(=O)O	2608.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(O)C(=O)O	2617.5	Semi standard non polar	33892256
2'-Deoxymugineic acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)CCNC(CCN1CCC1C(=O)O)C(=O)O	2592.8	Semi standard non polar	33892256
2'-Deoxymugineic acid,1TMS,isomer #5	C[Si](C)(C)N(CCC(O)C(=O)O)C(CCN1CCC1C(=O)O)C(=O)O	2627.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O	2556.2	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C(O)CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C	2598.4	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(O[Si](C)(C)C)C(=O)O	2575.5	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCNC(CCN1CCC1C(=O)O)C(=O)O)O[Si](C)(C)C	2578.4	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TMS,isomer #4	C[Si](C)(C)OC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O	2614.2	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O	2545.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(O)C(=O)O	2544.2	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2603.5	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(O)CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C	2568.8	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2614.8	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2513.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(O)CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2587.8	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(O[Si](C)(C)C)C(=O)O	2508.8	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2611.4	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2530.2	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2623.5	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2624.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(O)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2520.4	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(O)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2565.7	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2584.6	Semi standard non polar	33892256
2'-Deoxymugineic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C)NCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2510.5	Semi standard non polar	33892256
2'-Deoxymugineic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2580.1	Semi standard non polar	33892256
2'-Deoxymugineic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2596.6	Semi standard non polar	33892256
2'-Deoxymugineic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2610.7	Semi standard non polar	33892256
2'-Deoxymugineic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2573.8	Semi standard non polar	33892256
2'-Deoxymugineic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2589.2	Semi standard non polar	33892256
2'-Deoxymugineic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2679.6	Standard non polar	33892256
2'-Deoxymugineic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O	2849.6	Semi standard non polar	33892256
2'-Deoxymugineic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(O)C(=O)O)C(=O)O	2865.4	Semi standard non polar	33892256
2'-Deoxymugineic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(O)C(=O)O	2874.3	Semi standard non polar	33892256
2'-Deoxymugineic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CCN1CCC1C(=O)O)C(=O)O	2863.8	Semi standard non polar	33892256
2'-Deoxymugineic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCC(O)C(=O)O)C(CCN1CCC1C(=O)O)C(=O)O	2878.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3039.6	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3107.7	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O	3067.3	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(CCN1CCC1C(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C	3071.9	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3108.9	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3046.4	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(O)C(=O)O	3028.8	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3084.7	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3078.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3106.7	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3226.7	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3332.4	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O	3227.5	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3315.2	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3264.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3347.6	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3353.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3202.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3303.1	Semi standard non polar	33892256
2'-Deoxymugineic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3292.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3383.5	Semi standard non polar	33892256
2'-Deoxymugineic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3512.1	Semi standard non polar	33892256
2'-Deoxymugineic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1CCN1CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3518.4	Semi standard non polar	33892256
2'-Deoxymugineic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3547.1	Semi standard non polar	33892256
2'-Deoxymugineic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(CCN1CCC1C(=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	3491.0	Semi standard non polar	33892256
2'-Deoxymugineic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=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)O[Si](C)(C)C(C)(C)C	3731.1	Semi standard non polar	33892256
2'-Deoxymugineic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(CCN1CCC1C(=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)O[Si](C)(C)C(C)(C)C	3533.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxymugineic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3790000000-e0cf317e851679b44d7a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxymugineic acid GC-MS (4 TMS) - 70eV, Positive	splash10-004i-3324970000-d7054af1ebf36f47fdb9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxymugineic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Deoxymugineic 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 - 2'-Deoxymugineic acid 10V, Positive-QTOF	splash10-0a4r-0192000000-76656a88e48f3db0ad01	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 20V, Positive-QTOF	splash10-06uu-1790000000-b31752fc26e3eef1d618	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 40V, Positive-QTOF	splash10-114l-4930000000-aef8fcf6c1ba5ac86a59	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 10V, Negative-QTOF	splash10-0pb9-3093000000-c77cb41c325655fba3b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 20V, Negative-QTOF	splash10-0rk9-3290000000-a739113768e3cc514525	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 40V, Negative-QTOF	splash10-0udi-5940000000-b5720c537166e663f634	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 10V, Negative-QTOF	splash10-0udi-0149000000-7623ec8a6854b701e5a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 20V, Negative-QTOF	splash10-0udi-1930000000-0da8bcf951c87bf9e745	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 40V, Negative-QTOF	splash10-0udi-4900000000-09752a3f1195eb3527f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 10V, Positive-QTOF	splash10-0a4i-0179000000-83e713335460bd14630d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 20V, Positive-QTOF	splash10-0006-3591000000-fedde5525592d5472962	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Deoxymugineic acid 40V, Positive-QTOF	splash10-0mji-9600000000-f757b1c4fee572b58339	2021-09-25	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

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

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

FDB012105

KNApSAcK ID

Not Available

Chemspider ID

3831286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4641377

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2'-Deoxymugineic acid (HMDB0033909)

MOL for HMDB0033909 (2'-Deoxymugineic acid)

3D MOL for HMDB0033909 (2'-Deoxymugineic acid)

3D SDF for HMDB0033909 (2'-Deoxymugineic acid)

3D-SDF for HMDB0033909 (2'-Deoxymugineic acid)

PDB for HMDB0033909 (2'-Deoxymugineic acid)

3D PDB for HMDB0033909 (2'-Deoxymugineic acid)

SMILES for HMDB0033909 (2'-Deoxymugineic acid)

INCHI for HMDB0033909 (2'-Deoxymugineic acid)

Structure for HMDB0033909 (2'-Deoxymugineic acid)

3D Structure for HMDB0033909 (2'-Deoxymugineic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra