MiMeDB: Showing metabocard for Pseudomonas beta ferritin (MMDBc0017336)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:44:51 UTC

Update Date

2022-08-31 06:42:15 UTC

Metabolite ID

MMDBc0017336

Metabolite Identification

Common Name

Pseudomonas beta ferritin

Description

Pseudomonas beta ferritin belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Pseudomonas beta ferritin is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109442D          

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M  END


  Mrv1652305152109442D          

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  -14.6150   -6.3428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0017336

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(N=C(O)C(N=C(O)C(CCC(O)=O)N=C(O)C1CCCN1C(=O)C(CC1=CN=CN1)N=C(O)CN=C(O)C(CCC(O)=N)N=C(O)C(N)CCSC)C(C)C)C(O)=NC(CC(O)=O)C(O)=NC(CC1=CC=C(O)C=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H77N13O16S/c1-6-28(4)44(51(80)62-36(22-42(72)73)48(77)58-31(25-66)20-29-9-11-32(67)12-10-29)64-50(79)43(27(2)3)63-47(76)35(14-16-41(70)71)61-49(78)38-8-7-18-65(38)52(81)37(21-30-23-55-26-57-30)59-40(69)24-56-46(75)34(13-15-39(54)68)60-45(74)33(53)17-19-82-5/h9-12,23,25-28,31,33-38,43-44,67H,6-8,13-22,24,53H2,1-5H3,(H2,54,68)(H,55,57)(H,56,75)(H,58,77)(H,59,69)(H,60,74)(H,61,78)(H,62,80)(H,63,76)(H,64,79)(H,70,71)(H,72,73)

> <INCHI_KEY>
SISUIWQKEBULAB-UHFFFAOYSA-N

> <FORMULA>
C52H77N13O16S

> <MOLECULAR_WEIGHT>
1172.32

> <EXACT_MASS>
1171.533194625

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
120.53267558487252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[({1-[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxyethylidene}amino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-{[1-({1-[(2-carboxy-1-{[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
2.8121885359999985

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.263776113473119

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8557438959057304

> <JCHEM_POLAR_SURFACE_AREA>
491.71000000000015

> <JCHEM_REFRACTIVITY>
306.8348

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({1-[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxyethylidene}amino)-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-{[1-({1-[(2-carboxy-1-{[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
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HETATM   53  N   UNK     0     -23.280  -9.530   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -15.278  -9.530   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -11.841 -11.780   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -17.945 -14.150   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0     -13.857 -13.245   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0     -20.004 -36.077   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0     -15.278 -15.690   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0     -20.613 -11.070   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0     -13.274 -22.838   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0     -17.716 -34.016   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0     -15.243 -26.405   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0     -15.747 -30.449   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0     -12.611 -18.770   0.000  0.00  0.00           N+0
HETATM   66  O   UNK     0     -22.934 -35.125   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -25.406 -42.735   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -16.612  -7.220   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -16.612 -18.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -17.988 -19.904   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -18.812 -22.441   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -14.146 -37.980   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -16.755 -38.535   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -21.947 -13.380   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -20.613 -14.150   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -12.634 -25.851   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -18.220 -38.059   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -15.059 -20.856   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -17.532 -28.466   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -15.106 -33.461   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -15.278 -18.770   0.000  0.00  0.00           O+0
HETATM   82  S   UNK     0     -27.281 -11.840   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   82                                                            
CONECT    6    1   28                                                       
CONECT    7    8   18                                                       
CONECT    8    7   38                                                       
CONECT    9   11   29                                                       
CONECT   10   12   29                                                       
CONECT   11    9   32                                                       
CONECT   12   10   32                                                       
CONECT   13   15   34                                                       
CONECT   14   16   35                                                       
CONECT   15   13   39                                                       
CONECT   16   14   41                                                       
CONECT   17   19   33                                                       
CONECT   18    7   65                                                       
CONECT   19   17   82                                                       
CONECT   20   29   31                                                       
CONECT   21   30   37                                                       
CONECT   22   36   42                                                       
CONECT   23   30   55                                                       
CONECT   24   40   56                                                       
CONECT   25   31   66                                                       
CONECT   26   55   57                                                       
CONECT   27    2    3   43                                                  
CONECT   28    4    6   44                                                  
CONECT   29    9   10   20                                                  
CONECT   30   21   23   57                                                  
CONECT   31   20   25   58                                                  
CONECT   32   11   12   67                                                  
CONECT   33   17   45   53                                                  
CONECT   34   13   46   60                                                  
CONECT   35   14   47   61                                                  
CONECT   36   22   48   62                                                  
CONECT   37   21   52   59                                                  
CONECT   38    8   49   65                                                  
CONECT   39   15   54   68                                                  
CONECT   40   24   59   69                                                  
CONECT   41   16   70   71                                                  
CONECT   42   22   72   73                                                  
CONECT   43   27   50   63                                                  
CONECT   44   28   51   64                                                  
CONECT   45   33   60   74                                                  
CONECT   46   34   56   75                                                  
CONECT   47   35   63   76                                                  
CONECT   48   36   58   77                                                  
CONECT   49   38   61   78                                                  
CONECT   50   43   64   79                                                  
CONECT   51   44   62   80                                                  
CONECT   52   37   65   81                                                  
CONECT   53   33                                                            
CONECT   54   39                                                            
CONECT   55   23   26                                                       
CONECT   56   24   46                                                       
CONECT   57   26   30                                                       
CONECT   58   31   48                                                       
CONECT   59   37   40                                                       
CONECT   60   34   45                                                       
CONECT   61   35   49                                                       
CONECT   62   36   51                                                       
CONECT   63   43   47                                                       
CONECT   64   44   50                                                       
CONECT   65   18   38   52                                                  
CONECT   66   25                                                            
CONECT   67   32                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   42                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   47                                                            
CONECT   77   48                                                            
CONECT   78   49                                                            
CONECT   79   50                                                            
CONECT   80   51                                                            
CONECT   81   52                                                            
CONECT   82    5   19                                                       
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

Synonyms

Value	Source
Pseudomonas b ferritin	Generator
Pseudomonas β ferritin	Generator

Molecular Formula

C₅₂H₇₇N₁₃O₁₆S

Average Mass

1172.32

Monoisotopic Mass

1171.533194625

IUPAC Name

4-[({1-[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxyethylidene}amino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-{[1-({1-[(2-carboxy-1-{[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

4-[({1-[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxyethylidene}amino)-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-{[1-({1-[(2-carboxy-1-{[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(N=C(O)C(CCC(O)=O)N=C(O)C1CCCN1C(=O)C(CC1=CN=CN1)N=C(O)CN=C(O)C(CCC(O)=N)N=C(O)C(N)CCSC)C(C)C)C(O)=NC(CC(O)=O)C(O)=NC(CC1=CC=C(O)C=C1)C=O

InChI Identifier

InChI=1S/C52H77N13O16S/c1-6-28(4)44(51(80)62-36(22-42(72)73)48(77)58-31(25-66)20-29-9-11-32(67)12-10-29)64-50(79)43(27(2)3)63-47(76)35(14-16-41(70)71)61-49(78)38-8-7-18-65(38)52(81)37(21-30-23-55-26-57-30)59-40(69)24-56-46(75)34(13-15-39(54)68)60-45(74)33(53)17-19-82-5/h9-12,23,25-28,31,33-38,43-44,67H,6-8,13-22,24,53H2,1-5H3,(H2,54,68)(H,55,57)(H,56,75)(H,58,77)(H,59,69)(H,60,74)(H,61,78)(H,62,80)(H,63,76)(H,64,79)(H,70,71)(H,72,73)

InChI Key

SISUIWQKEBULAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Histidine or derivatives
Glutamic acid or derivatives
Glutamine or derivatives
Methionine or derivatives
Aspartic acid or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Imidazolyl carboxylic acid derivative
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Azole
Imidazole
Primary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Organoheterocyclic compound
Dialkylthioether
Azacycle
Sulfenyl compound
Thioether
Carboxylic acid
Amine
Organic nitrogen compound
Organic oxygen compound
Primary aliphatic amine
Carbonyl group
Aldehyde
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	0.53	ALOGPS
logP	2.81	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	491.71 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	306.83 m³·mol⁻¹	ChemAxon
Polarizability	120.53 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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

Not Available

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	1	Human ; Human sputum; Human subgingival plaque; Human feces	Metabolic reconstruction

Exposure Sources

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

78444597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587877

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Pseudomonas beta ferritin (MMDBc0017336)

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