MiMeDB: Showing metabocard for Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3 (MMDBc0055978)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:12:21 UTC

Update Date

2025-10-07 16:09:29 UTC

Metabolite ID

MMDBc0055978

Metabolite Identification

Common Name

Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3

Description

Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3 is a coordination complex belonging to the class of metal-organic compounds. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222122D          

 53 54  0  0  1  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 22 13  2  0  0  0  0
 22 19  1  0  0  0  0
 23 14  2  0  0  0  0
 23 20  1  0  0  0  0
 24 15  2  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29 16  1  0  0  0  0
 30 18  1  0  0  0  0
 16 31  1  6  0  0  0
 31 25  2  0  0  0  0
 17 32  1  6  0  0  0
 32 26  2  0  0  0  0
 18 33  1  1  0  0  0
 33 27  2  0  0  0  0
 34 10  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 25 41  1  4  0  0  0
 26 42  1  4  0  0  0
 27 43  1  4  0  0  0
 44 28  2  0  0  0  0
 45 28  1  0  0  0  0
 46 29  2  0  0  0  0
 47 30  2  0  0  0  0
 48 11  1  0  0  0  0
 48 30  1  0  0  0  0
 49 12  1  0  0  0  0
 49 29  1  0  0  0  0
 16 51  1  6  0  0  0
 17 52  1  6  0  0  0
 18 53  1  1  0  0  0
M  CHG  8  35  -1  36  -1  37  -1  38  -1  39  -1  40  -1  41  -1  50   3
M  END


  Mrv1652306172222122D          

 53 54  0  0  1  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 22 13  2  0  0  0  0
 22 19  1  0  0  0  0
 23 14  2  0  0  0  0
 23 20  1  0  0  0  0
 24 15  2  0  0  0  0
 24 21  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29 16  1  0  0  0  0
 30 18  1  0  0  0  0
 16 31  1  6  0  0  0
 31 25  2  0  0  0  0
 17 32  1  6  0  0  0
 32 26  2  0  0  0  0
 18 33  1  1  0  0  0
 33 27  2  0  0  0  0
 34 10  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 25 41  1  4  0  0  0
 26 42  1  4  0  0  0
 27 43  1  4  0  0  0
 44 28  2  0  0  0  0
 45 28  1  0  0  0  0
 46 29  2  0  0  0  0
 47 30  2  0  0  0  0
 48 11  1  0  0  0  0
 48 30  1  0  0  0  0
 49 12  1  0  0  0  0
 49 29  1  0  0  0  0
 16 51  1  6  0  0  0
 17 52  1  6  0  0  0
 18 53  1  1  0  0  0
M  CHG  8  35  -1  36  -1  37  -1  38  -1  39  -1  40  -1  41  -1  50   3
M  END
> <DATABASE_ID>
MMDBc0055978

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe+3].[H][C@@](COC(=O)[C@]([H])(COC(=O)[C@]([H])(CO)N=C([O-])C1=C([O-])C([O-])=CC=C1)N=C(O)C1=C([O-])C([O-])=CC=C1)(N=C(O)C1=C([O-])C([O-])=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+3/p-7/t16-,17-,18-;/m0./s1

> <INCHI_KEY>
QNAUHHROLOGFEY-UVJOBNTFSA-G

> <FORMULA>
C30H22FeN3O16

> <MOLECULAR_WEIGHT>
736.358

> <EXACT_MASS>
736.037137

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
62.28143681172929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion N-[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate

> <JCHEM_LOGP>
4.058561980333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.457164461737213

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8873989901668597

> <JCHEM_PKA_STRONGEST_BASIC>
-6.323220138779846

> <JCHEM_POLAR_SURFACE_AREA>
349.09000000000003

> <JCHEM_REFRACTIVITY>
236.78410000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion N-[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzenecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      14.670  -6.930   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0      17.338 -13.090   0.000  0.00  0.00           O-1
HETATM   37  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   50 Fe   UNK     0      -6.668  -5.390   0.000  0.00  0.00          Fe+3
HETATM   51  H   UNK     0       4.001  -5.390   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      12.003  -5.390   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.002  -7.700   0.000  0.00  0.00           H+0
CONECT    1    4    7                                                       
CONECT    2    5    8                                                       
CONECT    3    6    9                                                       
CONECT    4    1   13                                                       
CONECT    5    2   14                                                       
CONECT    6    3   15                                                       
CONECT    7    1   19                                                       
CONECT    8    2   20                                                       
CONECT    9    3   21                                                       
CONECT   10   16   34                                                       
CONECT   11   17   48                                                       
CONECT   12   18   49                                                       
CONECT   13    4   22   25                                                  
CONECT   14    5   23   26                                                  
CONECT   15    6   24   27                                                  
CONECT   16   10   29   31   51                                             
CONECT   17   11   28   32   52                                             
CONECT   18   12   30   33   53                                             
CONECT   19    7   22   35                                                  
CONECT   20    8   23   36                                                  
CONECT   21    9   24   37                                                  
CONECT   22   13   19   38                                                  
CONECT   23   14   20   39                                                  
CONECT   24   15   21   40                                                  
CONECT   25   13   31   41                                                  
CONECT   26   14   32   42                                                  
CONECT   27   15   33   43                                                  
CONECT   28   17   44   45                                                  
CONECT   29   16   46   49                                                  
CONECT   30   18   47   48                                                  
CONECT   31   16   25                                                       
CONECT   32   17   26                                                       
CONECT   33   18   27                                                       
CONECT   34   10                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   11   30                                                       
CONECT   49   12   29                                                       
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

Synonyms

Value	Source
Iron(3+) ion N-[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidic acid	Generator

Molecular Formula

C₃₀H₂₂FeN₃O₁₆

Average Mass

736.358

Monoisotopic Mass

736.037137

IUPAC Name

iron(3+) ion N-[(2S)-1-[(2S)-3-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}-3-oxopropoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate

Traditional Name

CAS Registry Number

Not Available

SMILES

[Fe+3].[H][C@@](COC(=O)[C@]([H])(COC(=O)[C@]([H])(CO)N=C([O-])C1=C([O-])C([O-])=CC=C1)N=C(O)C1=C([O-])C([O-])=CC=C1)(N=C(O)C1=C([O-])C([O-])=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+3/p-7/t16-,17-,18-;/m0./s1

InChI Key

QNAUHHROLOGFEY-UVJOBNTFSA-G

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Serine or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Phenoxide
Beta-hydroxy acid
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
Carboxylic acid ester
Organic transition metal salt
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic anion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	4.06	ChemAxon
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	349.09 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	236.78 m³·mol⁻¹	ChemAxon
Polarizability	62.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_1	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O	standard non polar	2025-10-24	1357.57
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_2	C[Si](C)(C)OC(=N[C@@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O)C1=CC=CC([O-])=C1[O-]	standard non polar	2025-10-24	1876.13
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_3	C[Si](C)(C)OC(=N[C@@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O)C1=CC=CC([O-])=C1[O-]	standard non polar	2025-10-24	2176.02
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_4	C[Si](C)(C)OC(=O)[C@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O)C1=CC=CC([O-])=C1[O-])N=C(O)C1=CC=CC([O-])=C1[O-]	standard non polar	2025-10-24	2008.25
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_5	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O	standard non polar	2025-10-24	2625.35
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_6	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)O	standard non polar	2025-10-24	2372.98
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_7	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	821.801
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_8	C[Si](C)(C)OC(=N[C@@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)O)C1=CC=CC([O-])=C1[O-]	standard non polar	2025-10-24	1977.06
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_9	C[Si](C)(C)OC(=O)[C@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])N=C(O)C1=CC=CC([O-])=C1[O-]	standard non polar	2025-10-24	2117.73
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_10	C[Si](C)(C)OC(=O)[C@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O)C1=CC=CC([O-])=C1[O-])N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-]	standard non polar	2025-10-24	659.886
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_11	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)O	standard non polar	2025-10-24	2685.19
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_12	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	2475.0
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_13	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1899.49
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_14	C[Si](C)(C)OC(=O)[C@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-]	standard non polar	2025-10-24	1291.35
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_1	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O	standard polar	2025-10-24	723.851
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_2	C[Si](C)(C)OC(=N[C@@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O)C1=CC=CC([O-])=C1[O-]	standard polar	2025-10-24	1547.57
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_3	C[Si](C)(C)OC(=N[C@@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O)C1=CC=CC([O-])=C1[O-]	standard polar	2025-10-24	2153.45
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_4	C[Si](C)(C)OC(=O)[C@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O)C1=CC=CC([O-])=C1[O-])N=C(O)C1=CC=CC([O-])=C1[O-]	standard polar	2025-10-24	1872.98
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_5	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O	standard polar	2025-10-24	3234.76
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_6	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)O	standard polar	2025-10-24	1514.52
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_7	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O[Si](C)(C)C	standard polar	2025-10-24	1841.8
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_8	C[Si](C)(C)OC(=N[C@@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)O)C1=CC=CC([O-])=C1[O-]	standard polar	2025-10-24	844.846
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_9	C[Si](C)(C)OC(=O)[C@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])N=C(O)C1=CC=CC([O-])=C1[O-]	standard polar	2025-10-24	537.351
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_10	C[Si](C)(C)OC(=O)[C@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O)C1=CC=CC([O-])=C1[O-])N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-]	standard polar	2025-10-24	2758.81
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_11	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)O	standard polar	2025-10-24	1480.95
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_12	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)O[Si](C)(C)C	standard polar	2025-10-24	497.896
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_13	C[Si](C)(C)OC[C@H](N=C([O-])C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O)C1=CC=CC([O-])=C1[O-])C(=O)OC[C@H](N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])C(=O)O[Si](C)(C)C	standard polar	2025-10-24	1056.88
Gas Chromatography	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3_TMS_14	C[Si](C)(C)OC(=O)[C@H](COC(=O)[C@H](COC(=O)[C@H](CO)N=C([O-])C1=CC=CC([O-])=C1[O-])N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-])N=C(O[Si](C)(C)C)C1=CC=CC([O-])=C1[O-]	standard polar	2025-10-24	1299.46

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	4	Human ; Human feces
Bacteria	Proteobacteria	1	Human ; Human feces

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3 (MMDBc0055978)

MOL for #<Metabolite:0x00007fadd86a2d58>

3D MOL for #<Metabolite:0x00007fadd86a2d58>

3D SDF for #<Metabolite:0x00007fadd86a2d58>

3D-SDF for #<Metabolite:0x00007fadd86a2d58>

PDB for #<Metabolite:0x00007fadd86a2d58>

3D PDB for #<Metabolite:0x00007fadd86a2d58>

SMILES for #<Metabolite:0x00007fadd86a2d58>

INCHI for #<Metabolite:0x00007fadd86a2d58>

Structure for #<Metabolite:0x00007fadd86a2d58>

3D Structure for #<Metabolite:0x00007fadd86a2d58>