MiMeDB: Showing metabocard for Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine] (MMDBc0055976)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:12:18 UTC

Update Date

2022-08-12 20:09:31 UTC

Metabolite ID

MMDBc0055976

Metabolite Identification

Common Name

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

Description

iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzene-1-carboximidate belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzene-1-carboximidate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222122D          

 19 18  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.7145    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    2.4750    0.0000 N   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
   -0.7145   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  1  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  4  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
  6 19  1  1  0  0  0
M  CHG  4  13  -1  14  -1  15  -1  18   3
M  END
> <DATABASE_ID>
MMDBc0055976

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/q;+3/p-3/t6-;/m0./s1

> <INCHI_KEY>
GRWHJFDPSIMTMT-RGMNGODLSA-K

> <FORMULA>
C10H8FeNO6

> <MOLECULAR_WEIGHT>
294.02

> <EXACT_MASS>
293.970098

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.144387897858174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzene-1-carboximidate

> <JCHEM_LOGP>
0.9098732436666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.105645238183685

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0728449888002496

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37686221996446834

> <JCHEM_POLAR_SURFACE_AREA>
139.07

> <JCHEM_REFRACTIVITY>
88.28970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-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  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   18 Fe   UNK     0      -2.667  -1.540   0.000  0.00  0.00          Fe+3
HETATM   19  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    6   12                                                       
CONECT    5    2    8    9                                                  
CONECT    6    4   10   11   19                                             
CONECT    7    3    8   13                                                  
CONECT    8    5    7   14                                                  
CONECT    9    5   11   15                                                  
CONECT   10    6   16   17                                                  
CONECT   11    6    9                                                       
CONECT   12    4                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   19    6                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

Synonyms

Value	Source
Iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzene-1-carboximidic acid	Generator

Molecular Formula

C₁₀H₈FeNO₆

Average Mass

294.02

Monoisotopic Mass

293.970098

IUPAC Name

iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzene-1-carboximidate

Traditional Name

iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzenecarboximidate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/q;+3/p-3/t6-;/m0./s1

InChI Key

GRWHJFDPSIMTMT-RGMNGODLSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Serine or derivatives
Beta-hydroxy acid
Benzenoid
Hydroxy acid
Secondary carboxylic acid amide
Carboxylic acid salt
Carboxamide group
Oxacycle
Organic metal salt
Organic transition metal salt
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Metalloheterocycle
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	0.91	ChemAxon
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	-0.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.29 m³·mol⁻¹	ChemAxon
Polarizability	21.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Metabolic Reactions

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	Proteobacteria	5	Human ; Human feces

Exposure Sources

Source Type	Source Sub-type	Species	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

58837256

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

References

Synthesis Reference

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] (MMDBc0055976)

MOL for #<Metabolite:0x00007fecaa699e40>

3D MOL for #<Metabolite:0x00007fecaa699e40>

3D SDF for #<Metabolite:0x00007fecaa699e40>

3D-SDF for #<Metabolite:0x00007fecaa699e40>

PDB for #<Metabolite:0x00007fecaa699e40>

3D PDB for #<Metabolite:0x00007fecaa699e40>

SMILES for #<Metabolite:0x00007fecaa699e40>

INCHI for #<Metabolite:0x00007fecaa699e40>

Structure for #<Metabolite:0x00007fecaa699e40>

3D Structure for #<Metabolite:0x00007fecaa699e40>