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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:42:04 UTC

Update Date

2022-09-22 18:35:10 UTC

HMDB ID

HMDB0033927

Secondary Accession Numbers

HMDB33927

Metabolite Identification

Common Name

3-Hydroxymugineic acid

Description

3-Hydroxymugineic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 3-Hydroxymugineic acid has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make 3-hydroxymugineic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Hydroxymugineic acid.

Structure

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

HMDB0033927
     RDKit          3D
3-Hydroxymugineic acid
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.9420    1.1641    1.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    0.2151    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.3706   -0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.1426    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -1.1125    2.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.7261    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9188   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -0.7345    0.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    0.1074    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    1.5014    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    1.8540    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    2.5415    0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.4637   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -1.7191    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    0.4107   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    0.6767    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    1.9292   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777    1.1055   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    1.4439   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.0476    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -1.2668   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -1.8107   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -2.0121   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.9531   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -1.7834    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -0.3923    2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -2.7779    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289   -1.7771   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.5637   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.0349   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -0.9203    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    0.0756    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    3.2887   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -0.5459   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.7110    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    1.3380   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.1598   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    2.4343    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    2.6264   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.8020   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    2.3024   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    0.3225    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   -2.9377   -1.1469 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  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 16  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 23 43  1  0
M  END


  Mrv0541 05061307272D          

 23 23  0  0  0  0            999 V2000
    2.4880    2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    2.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    3.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    2.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    2.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    3.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    2.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    3.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    3.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    0.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -0.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033927

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)

> <INCHI_KEY>
QPIOQLJXMZWNFJ-UHFFFAOYSA-N

> <FORMULA>
C12H20N2O9

> <MOLECULAR_WEIGHT>
336.2952

> <EXACT_MASS>
336.116880248

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.406420813305658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-6.7730774243211656

> <ALOGPS_LOGS>
-0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6599917514427243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0390573717284362

> <JCHEM_PKA_STRONGEST_BASIC>
9.791142457592517

> <JCHEM_POLAR_SURFACE_AREA>
187.85999999999999

> <JCHEM_REFRACTIVITY>
71.3159

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033927
     RDKit          3D
3-Hydroxymugineic acid
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.9420    1.1641    1.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    0.2151    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.3706   -0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.1426    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -1.1125    2.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.7261    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9188   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -0.7345    0.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    0.1074    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    1.5014    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    1.8540    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    2.5415    0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.4637   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -1.7191    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    0.4107   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    0.6767    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    1.9292   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777    1.1055   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    1.4439   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.0476    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -1.2668   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -1.8107   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -2.0121   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.9531   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -1.7834    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -0.3923    2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -2.7779    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289   -1.7771   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.5637   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.0349   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -0.9203    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    0.0756    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    3.2887   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -0.5459   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.7110    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    1.3380   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.1598   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    2.4343    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    2.6264   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.8020   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    2.3024   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    0.3225    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   -2.9377   -1.1469 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  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 16  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.644   4.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.311   4.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.024   4.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.845   4.515   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.978   4.887   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.690   4.117   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.244   3.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.643   4.887   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.756   2.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.312   4.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.643   6.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.986   1.295   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.977   4.117   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -3.358   4.117   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       5.978   6.427   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.690   2.577   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.578   2.258   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.645   4.887   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.312   2.577   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.977   7.197   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.690   7.197   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.446   1.295   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.756  -0.038   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   13                                                       
CONECT    3    6   14                                                       
CONECT    4    7   14                                                       
CONECT    5    1   10   15                                                  
CONECT    6    3    8   16                                                  
CONECT    7    4    9   17                                                  
CONECT    8    6   11   13                                                  
CONECT    9    7   12   14                                                  
CONECT   10    5   18   19                                                  
CONECT   11    8   20   21                                                  
CONECT   12    9   22   23                                                  
CONECT   13    2    8                                                       
CONECT   14    3    4    9                                                  
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   12                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0033927
HETATM    1  O1  UNL     1       4.942   1.164   1.590  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.007   0.215   0.793  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.536   0.371  -0.473  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.518  -1.143   1.160  1.00  0.00           C  
HETATM    5  O3  UNL     1       4.034  -1.112   2.435  1.00  0.00           O  
HETATM    6  C3  UNL     1       3.637  -1.726   0.113  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.394  -0.919  -0.197  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.513  -0.734   0.885  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.380   0.107   0.712  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.699   1.501   0.439  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.928   1.854   0.301  1.00  0.00           O  
HETATM   12  O5  UNL     1      -0.195   2.542   0.310  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.484  -0.464  -0.394  1.00  0.00           C  
HETATM   14  O6  UNL     1      -0.845  -1.719   0.012  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.612   0.411  -0.828  1.00  0.00           C  
HETATM   16  N2  UNL     1      -2.622   0.677   0.133  1.00  0.00           N  
HETATM   17  C9  UNL     1      -3.314   1.929  -0.251  1.00  0.00           C  
HETATM   18  C10 UNL     1      -4.278   1.105  -1.026  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.608   1.444  -0.962  1.00  0.00           O  
HETATM   20  C11 UNL     1      -3.881   0.048   0.064  1.00  0.00           C  
HETATM   21  C12 UNL     1      -4.159  -1.267  -0.459  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.281  -1.811  -0.122  1.00  0.00           O  
HETATM   23  O9  UNL     1      -3.376  -2.012  -1.279  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.134   0.953  -1.200  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.451  -1.783   1.201  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.523  -0.392   2.946  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.376  -2.778   0.363  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.229  -1.777  -0.833  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.845  -1.564  -0.959  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.716  -0.035  -0.756  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.825  -0.920   1.834  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.208   0.076   1.655  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.046   3.289  -0.376  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.212  -0.546  -1.287  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.171  -1.711   0.935  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.161   1.338  -1.296  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.090  -0.160  -1.701  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.774   2.434   0.653  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.677   2.626  -0.842  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.880   0.802  -2.009  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.708   2.302  -0.477  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.487   0.323   0.985  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.043  -2.938  -1.147  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5    6   25
CONECT    5   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31
CONECT    9   10   13   32
CONECT   10   11   11   12
CONECT   12   33
CONECT   13   14   15   34
CONECT   14   35
CONECT   15   16   36   37
CONECT   16   17   20
CONECT   17   18   38   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   42
CONECT   21   22   22   23
CONECT   23   43
END

HMDB0033927
     RDKit          3D
3-Hydroxymugineic acid
 43 43  0  0  0  0  0  0  0  0999 V2000
    4.9420    1.1641    1.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073    0.2151    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.3706   -0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -1.1426    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -1.1125    2.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.7261    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9188   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -0.7345    0.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    0.1074    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    1.5014    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    1.8540    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1946    2.5415    0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.4637   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -1.7191    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    0.4107   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    0.6767    0.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    1.9292   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777    1.1055   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077    1.4439   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    0.0476    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -1.2668   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812   -1.8107   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -2.0121   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    0.9531   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -1.7834    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -0.3923    2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -2.7779    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289   -1.7771   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.5637   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.0349   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -0.9203    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    0.0756    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    3.2887   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -0.5459   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.7110    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    1.3380   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.1598   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735    2.4343    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771    2.6264   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    0.8020   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    2.3024   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    0.3225    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434   -2.9377   -1.1469 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  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 16  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 23 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxymugineate	Generator
3-HMA	HMDB
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylate	Generator

Chemical Formula

C₁₂H₂₀N₂O₉

Average Molecular Weight

336.2952

Monoisotopic Molecular Weight

336.116880248

IUPAC Name

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

Traditional Name

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

CAS Registry Number

74235-23-7

SMILES

OC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)

InChI Key

QPIOQLJXMZWNFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Dioxopiperazine
2,5-dioxopiperazine
1,4-diazinane
Piperazine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033927)
Cytoplasm (HMDB: HMDB0033927)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033927)

Source

Exogenous

Exogenous (HMDB: HMDB0033927)

Food

Food (HMDB: HMDB0033927)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0033927)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033927)

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	1000000 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	52 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-6.8	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	1.04	ChemAxon
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.86 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	71.32 m³·mol⁻¹	ChemAxon
Polarizability	31.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	174.737	31661259
DarkChem	[M-H]-	169.179	31661259
DeepCCS	[M+H]+	171.078	30932474
DeepCCS	[M-H]-	168.72	30932474
DeepCCS	[M-2H]-	201.606	30932474
DeepCCS	[M+Na]+	177.171	30932474
AllCCS	[M+H]+	171.1	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	173.5	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	173.5	32859911
AllCCS	[M+Na-2H]-	173.4	32859911
AllCCS	[M+HCOO]-	173.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.06 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0837 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.72 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	501.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	616.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	298.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	19.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	350.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	256.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1010.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	655.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	59.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	943.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	767.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	501.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	628.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxymugineic acid	OC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O	3473.2	Standard polar	33892256
3-Hydroxymugineic acid	OC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O	2345.7	Standard non polar	33892256
3-Hydroxymugineic acid	OC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O	2856.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxymugineic acid,1TMS,isomer #1	C[Si](C)(C)OC(CN1CC(O)C1C(=O)O)C(NCCC(O)C(=O)O)C(=O)O	2872.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TMS,isomer #2	C[Si](C)(C)OC1CN(CC(O)C(NCCC(O)C(=O)O)C(=O)O)C1C(=O)O	2877.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(NCCC(O)C(=O)O)C(=O)O	2899.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TMS,isomer #4	C[Si](C)(C)OC(CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O)C(=O)O	2869.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O	2877.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(O)CN1CC(O)C1C(=O)O	2896.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TMS,isomer #7	C[Si](C)(C)N(CCC(O)C(=O)O)C(C(=O)O)C(O)CN1CC(O)C1C(=O)O	2907.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #1	C[Si](C)(C)OC(CN1CC(O[Si](C)(C)C)C1C(=O)O)C(NCCC(O)C(=O)O)C(=O)O	2897.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O)C(NCCC(O)C(=O)O)C(=O)O	2885.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #11	C[Si](C)(C)OC1CN(CC(O)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C)C1C(=O)O	2913.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O	2852.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C	2846.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #14	C[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C	2859.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2899.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #16	C[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C)C(=O)O)C(O)CN1CC(O)C1C(=O)O	2860.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O)O[Si](C)(C)C	2874.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #18	C[Si](C)(C)OC(CCN(C(C(=O)O)C(O)CN1CC(O)C1C(=O)O)[Si](C)(C)C)C(=O)O	2934.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #19	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C)C(O)CN1CC(O)C1C(=O)O	2847.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C)C(NCCC(O)C(=O)O)C(=O)O	2883.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #20	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(O)CN1CC(O)C1C(=O)O)[Si](C)(C)C	2896.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #21	C[Si](C)(C)OC(=O)C(C(O)CN1CC(O)C1C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2911.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #3	C[Si](C)(C)OC(CCNC(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C)C(=O)O	2882.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C	2865.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C	2903.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #6	C[Si](C)(C)OC(CN1CC(O)C1C(=O)O)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2927.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #7	C[Si](C)(C)OC(CCNC(C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O)C(=O)O	2899.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O	2875.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O	2895.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O[Si](C)(C)C)C(NCCC(O)C(=O)O)C(=O)O	2786.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C)C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C	2801.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2802.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #12	C[Si](C)(C)OC(CCN(C(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2940.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C	2773.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2893.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)C(C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2910.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C)C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O	2828.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O)C(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O	2797.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C	2845.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #19	C[Si](C)(C)OC(CCN(C(C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O)[Si](C)(C)C)C(=O)O	2949.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #2	C[Si](C)(C)OC(CCNC(C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C)C(=O)O	2846.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O	2814.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #21	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C	2782.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O)[Si](C)(C)C	2895.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C	2783.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)C(C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2902.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2893.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2762.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #27	C[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C)C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C	2746.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2882.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #29	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C	2736.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C	2818.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #30	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2838.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #31	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2848.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #32	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C)C(O)CN1CC(O)C1C(=O)O)O[Si](C)(C)C	2791.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #33	C[Si](C)(C)OC(=O)C(C(O)CN1CC(O)C1C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2889.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #34	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(O)CN1CC(O)C1C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2908.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #35	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C)C(O)CN1CC(O)C1C(=O)O)[Si](C)(C)C	2838.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C	2829.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #5	C[Si](C)(C)OC1CN(CC(O[Si](C)(C)C)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C)C1C(=O)O	2955.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C)C(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O	2759.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2736.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2746.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2887.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O[Si](C)(C)C)C(NCCC(O[Si](C)(C)C)C(=O)O)C(=O)O	2737.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2898.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2697.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C)C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2703.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C)C(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2856.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C)C(CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2689.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2811.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2813.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2733.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #18	C[Si](C)(C)OC(=O)C(C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2870.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2881.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2710.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #20	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2827.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C	2785.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C)C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C	2736.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)C(C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2894.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2747.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O)C(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2872.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2913.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #27	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C	2717.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #28	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O)[Si](C)(C)C	2868.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #29	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2835.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2713.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O)C(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2842.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #31	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2702.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #32	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2822.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #33	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2817.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #34	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2779.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #35	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O[Si](C)(C)C)C(O)CN1CC(O)C1C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2837.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O[Si](C)(C)C)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C	2866.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C)C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C	2789.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2784.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #7	C[Si](C)(C)OC(CCN(C(C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2926.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C	2764.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2900.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2704.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2835.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C)C(CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2680.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2803.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2812.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C)C(CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2773.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O[Si](C)(C)C)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2819.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2707.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O[Si](C)(C)C)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2850.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O)C(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2825.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2827.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C)C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2695.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2796.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O[Si](C)(C)C)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2774.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O[Si](C)(C)C)C(C(=O)O)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2857.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2677.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2805.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C	2812.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2723.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2883.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2882.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2685.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2814.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C)CN1CC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N(CCC(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2820.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2784.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O[Si](C)(C)C)C(CN1CC(O[Si](C)(C)C)C1C(=O)O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2834.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O[Si](C)(C)C)C(CN1CC(O)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2773.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O[Si](C)(C)C)C(O)CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2788.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O[Si](C)(C)C)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2794.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCN(C(C(=O)O[Si](C)(C)C)C(CN1CC(O[Si](C)(C)C)C1C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2920.7	Standard non polar	33892256
3-Hydroxymugineic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN1CC(O)C1C(=O)O)C(NCCC(O)C(=O)O)C(=O)O	3124.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1CN(CC(O)C(NCCC(O)C(=O)O)C(=O)O)C1C(=O)O	3122.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(NCCC(O)C(=O)O)C(=O)O	3152.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O)C(=O)O	3115.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O	3130.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(O)CN1CC(O)C1C(=O)O	3140.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCC(O)C(=O)O)C(C(=O)O)C(O)CN1CC(O)C1C(=O)O	3168.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)C(NCCC(O)C(=O)O)C(=O)O	3346.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)CN1CC(O)C(NCCC(O)C(=O)O)C(=O)O	3330.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1CN(CC(O)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C)C1C(=O)O	3391.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3308.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C	3319.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C	3318.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3378.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(O)CN1CC(O)C1C(=O)O	3312.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3332.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(CCN(C(C(=O)O)C(O)CN1CC(O)C1C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3409.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O)C1C(=O)O	3320.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C(NCCC(O)C(=O)O)C(=O)O	3325.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(O)CN1CC(O)C1C(=O)O)[Si](C)(C)C(C)(C)C	3383.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(C(O)CN1CC(O)C1C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3391.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCNC(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3323.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3324.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3327.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CN1CC(O)C1C(=O)O)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3380.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CCNC(C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)C(=O)O	3338.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O	3344.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O	3349.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)CN1CC(O[Si](C)(C)C(C)(C)C)C(NCCC(O)C(=O)O)C(=O)O	3450.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3466.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3472.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CCN(C(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3571.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3470.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3574.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3563.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O	3489.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)CN1CC(O)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3468.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3507.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(CCN(C(C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3593.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCNC(C(=O)O)C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3476.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O	3509.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	3478.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)[Si](C)(C)C(C)(C)C	3589.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	3457.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3581.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)CN1CC(O)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3555.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3469.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C	3465.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3563.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C	3446.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3484.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3550.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3551.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3489.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C(C(O)CN1CC(O)C1C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3588.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(O)CN1CC(O)C1C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3600.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O)C1C(=O)O)[Si](C)(C)C(C)(C)C	3575.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3483.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CN(CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C)C1C(=O)O	3562.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3436.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3436.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3433.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3546.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)CN1CC(O[Si](C)(C)C(C)(C)C)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3609.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3763.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3581.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3600.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3733.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3574.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3709.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3696.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3612.8	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(C(CN1CC(O)C1C(=O)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	3762.5	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3770.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O)C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3602.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C(C)(C)C)C(CN1CC(O)C1C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3662.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	3626.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3801.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3615.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)CN1CC(O)C(C(=O)O)N(CCC(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3756.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3807.2	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C	3614.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)[Si](C)(C)C(C)(C)C	3783.6	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(O)CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3738.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O)C(=O)O)C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3570.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)CN1CC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3725.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3601.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(C(=O)O)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3740.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1C(O)CN1CC(O)C(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	3737.4	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O)C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3705.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C(CCN(C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CN1CC(O)C1C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3771.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1C(O[Si](C)(C)C(C)(C)C)CN1CC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N(CCC(O)C(=O)O)[Si](C)(C)C(C)(C)C	3729.0	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(NCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3651.3	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCNC(C(=O)O)C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3651.1	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CCN(C(C(=O)O)C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3785.7	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCNC(C(=O)O[Si](C)(C)C(C)(C)C)C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C	3646.9	Semi standard non polar	33892256
3-Hydroxymugineic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(O)CCN(C(C(=O)O)C(CN1CC(O[Si](C)(C)C(C)(C)C)C1C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3778.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxymugineic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9251000000-bf7467bb37f46ea2d274	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxymugineic acid GC-MS (5 TMS) - 70eV, Positive	splash10-001i-1210229000-b49e3b09042f1c367f97	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxymugineic 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 - 3-Hydroxymugineic acid 10V, Positive-QTOF	splash10-0uxr-0039000000-3305b0142c106948518b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 20V, Positive-QTOF	splash10-0uk9-1194000000-035567e679195dce38ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 40V, Positive-QTOF	splash10-0udi-2792000000-cbfaebcc31833d1a93dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 10V, Negative-QTOF	splash10-006y-1191000000-7639d9d160803572a29b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 20V, Negative-QTOF	splash10-0076-9050000000-08da1137fc263a2f8519	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 40V, Negative-QTOF	splash10-08fr-9330000000-ac962b3de358a7e0138b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 10V, Negative-QTOF	splash10-000i-2529000000-fd503b73e9b27dd5357c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 20V, Negative-QTOF	splash10-0udi-1930000000-3f2fec87afc555760a76	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 40V, Negative-QTOF	splash10-0f7o-6910000000-ae6344551df70e6ebce3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 10V, Positive-QTOF	splash10-000i-0119000000-0d70edc6bd0e7e0ca1d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 20V, Positive-QTOF	splash10-0ff0-2893000000-f95d43415c0b1bef3ebf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxymugineic acid 40V, Positive-QTOF	splash10-0ff3-6920000000-49eb8b49e4fdda433f01	2021-09-24	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB012127

KNApSAcK ID

Not Available

Chemspider ID

15954896

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13751493

PDB ID

Not Available

ChEBI ID

38158

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839301

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-Hydroxymugineic acid (HMDB0033927)

MOL for HMDB0033927 (3-Hydroxymugineic acid)

3D MOL for HMDB0033927 (3-Hydroxymugineic acid)

3D SDF for HMDB0033927 (3-Hydroxymugineic acid)

3D-SDF for HMDB0033927 (3-Hydroxymugineic acid)

PDB for HMDB0033927 (3-Hydroxymugineic acid)

3D PDB for HMDB0033927 (3-Hydroxymugineic acid)

SMILES for HMDB0033927 (3-Hydroxymugineic acid)

INCHI for HMDB0033927 (3-Hydroxymugineic acid)

Structure for HMDB0033927 (3-Hydroxymugineic acid)

3D Structure for HMDB0033927 (3-Hydroxymugineic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra