MiMeDB: Showing metabocard for Fungal ferritin (MMDBc0017335)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:44:48 UTC

Update Date

2025-10-07 16:06:40 UTC

Metabolite ID

MMDBc0017335

Metabolite Identification

Common Name

Fungal ferritin

Description

Fungal ferritin is a protein belonging to the class of metalloproteins, specifically involved in iron storage and metabolism in fungi. There is limited literature available on this metabolite, indicating a need for further research to understand its biological functions and significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109442D          

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M  END


  Mrv1652305152109442D          

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  -27.1680   -3.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -28.8358   -6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0658   -2.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -31.7042   -3.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -33.1019   -3.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2079    3.5153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
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 18  8  1  0  0  0  0
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 37 16  1  0  0  0  0
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 41 28  1  0  0  0  0
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 58 41  2  0  0  0  0
 59 30  1  4  0  0  0
 59 45  2  0  0  0  0
 60 31  1  4  0  0  0
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 75 44  1  0  0  0  0
 76 45  1  0  0  0  0
 77 46  1  0  0  0  0
 78 47  1  0  0  0  0
 79 48  2  0  0  0  0
 80 49  2  0  0  0  0
 81 49  1  0  0  0  0
 82  5  1  0  0  0  0
 82 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017335

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H78N14O17S/c1-6-25(4)40(47(78)60-31(21-38(70)71)44(75)61-33(49(80)81)19-26-11-13-27(65)14-12-26)63-46(77)39(24(2)3)62-43(74)30(15-16-37(68)69)59-45(76)34-10-8-18-64(34)48(79)32(20-35(52)66)57-36(67)22-56-42(73)29(9-7-17-55-50(53)54)58-41(72)28(51)23-82-5/h11-14,24-25,28-34,39-40,65H,6-10,15-23,51H2,1-5H3,(H2,52,66)(H,56,73)(H,57,67)(H,58,72)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,77)(H,68,69)(H,70,71)(H,80,81)(H4,53,54,55)

> <INCHI_KEY>
LYYQYJLSWPMKAR-UHFFFAOYSA-N

> <FORMULA>
C50H78N14O17S

> <MOLECULAR_WEIGHT>
1179.32

> <EXACT_MASS>
1178.539008282

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
119.90767877300534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.3126211109111265

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.123068193067098

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.657609756709834

> <JCHEM_PKA_STRONGEST_BASIC>
11.914446472573218

> <JCHEM_POLAR_SURFACE_AREA>
545.1600000000003

> <JCHEM_REFRACTIVITY>
314.1579

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({1-[2-({2-[(2-{[2-amino-1-hydroxy-3-(methylsulfanyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxyethylidene}amino)-3-(C-hydroxycarbonimidoyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-{[1-({1-[(2-carboxy-1-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]-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                                  
HETATM    1  C   UNK     0     -52.498  -5.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -47.144 -11.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -49.753 -11.634   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -54.787  -7.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -37.188   7.332   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -52.178  -6.639   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -30.520   0.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -39.086  -8.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -31.854  -0.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -40.626  -8.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -62.935  -7.351   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -63.759  -9.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -64.399  -6.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -65.224  -9.412   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -45.496  -6.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -44.351  -4.975   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -29.186  -0.368   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -38.610  -7.433   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -61.150  -9.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -37.188  -4.988   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -56.436 -12.267   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -35.855  -2.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -35.855   5.022   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -48.609 -10.603   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -53.323  -7.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -62.615  -8.857   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -65.544  -7.905   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -34.521   4.252   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -33.187   0.402   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -45.175  -7.512   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -56.756 -10.761   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -38.522  -4.218   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -60.005  -8.303   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -41.102  -7.433   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -37.188  -6.528   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -37.188  -1.908   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -44.671  -3.469   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -57.580 -13.297   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -48.929  -9.097   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -53.003  -9.176   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -34.521   2.712   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -34.521  -0.368   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -46.320  -8.542   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -58.221 -10.285   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -42.566  -6.957   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -50.393  -8.621   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -54.147 -10.206   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -39.856  -4.988   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -60.326  -6.796   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -26.519  -0.368   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0     -33.187   5.022   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -37.815  -7.935   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0     -26.519  -1.908   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -25.185   0.402   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -27.853   0.402   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -34.521  -1.908   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0     -38.522  -2.678   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0     -33.187   1.942   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0     -43.711  -7.988   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0     -55.612  -9.730   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0     -58.541  -8.778   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0     -47.784  -8.066   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0     -51.538  -9.652   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0     -39.856  -6.528   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0     -67.008  -7.429   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -35.855  -7.298   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -37.188  -0.368   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -46.136  -2.993   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -43.527  -2.438   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -57.260 -14.804   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -59.045 -12.822   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -35.855   1.942   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -35.855   0.402   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -46.000 -10.049   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -59.365 -11.315   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -42.886  -5.451   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -50.714  -7.115   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -53.827 -11.712   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -41.189  -4.218   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -59.181  -5.766   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -61.790  -6.320   0.000  0.00  0.00           O+0
HETATM   82  S   UNK     0     -35.855   6.562   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   82                                                            
CONECT    6    1   25                                                       
CONECT    7    9   17                                                       
CONECT    8   10   18                                                       
CONECT    9    7   29                                                       
CONECT   10    8   34                                                       
CONECT   11   13   26                                                       
CONECT   12   14   26                                                       
CONECT   13   11   27                                                       
CONECT   14   12   27                                                       
CONECT   15   16   30                                                       
CONECT   16   15   37                                                       
CONECT   17    7   55                                                       
CONECT   18    8   64                                                       
CONECT   19   26   33                                                       
CONECT   20   32   35                                                       
CONECT   21   31   38                                                       
CONECT   22   36   56                                                       
CONECT   23   28   82                                                       
CONECT   24    2    3   39                                                  
CONECT   25    4    6   40                                                  
CONECT   26   11   12   19                                                  
CONECT   27   13   14   65                                                  
CONECT   28   23   41   51                                                  
CONECT   29    9   42   58                                                  
CONECT   30   15   43   59                                                  
CONECT   31   21   44   60                                                  
CONECT   32   20   48   57                                                  
CONECT   33   19   49   61                                                  
CONECT   34   10   45   64                                                  
CONECT   35   20   52   66                                                  
CONECT   36   22   57   67                                                  
CONECT   37   16   68   69                                                  
CONECT   38   21   70   71                                                  
CONECT   39   24   46   62                                                  
CONECT   40   25   47   63                                                  
CONECT   41   28   58   72                                                  
CONECT   42   29   56   73                                                  
CONECT   43   30   62   74                                                  
CONECT   44   31   61   75                                                  
CONECT   45   34   59   76                                                  
CONECT   46   39   63   77                                                  
CONECT   47   40   60   78                                                  
CONECT   48   32   64   79                                                  
CONECT   49   33   80   81                                                  
CONECT   50   53   54   55                                                  
CONECT   51   28                                                            
CONECT   52   35                                                            
CONECT   53   50                                                            
CONECT   54   50                                                            
CONECT   55   17   50                                                       
CONECT   56   22   42                                                       
CONECT   57   32   36                                                       
CONECT   58   29   41                                                       
CONECT   59   30   45                                                       
CONECT   60   31   47                                                       
CONECT   61   33   44                                                       
CONECT   62   39   43                                                       
CONECT   63   40   46                                                       
CONECT   64   18   34   48                                                  
CONECT   65   27                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   38                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   49                                                            
CONECT   82    5   23                                                       
MASTER        0    0    0    0    0    0    0    0   82    0  166    0
END

Synonyms

Not Available

Molecular Formula

C₅₀H₇₈N₁₄O₁₇S

Average Mass

1179.32

Monoisotopic Mass

1178.539008282

IUPAC Name

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

Traditional Name

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(CC(O)=N)N=C(O)CN=C(O)C(CCCNC(N)=N)N=C(O)C(N)CSC)C(C)C)C(O)=NC(CC(O)=O)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C50H78N14O17S/c1-6-25(4)40(47(78)60-31(21-38(70)71)44(75)61-33(49(80)81)19-26-11-13-27(65)14-12-26)63-46(77)39(24(2)3)62-43(74)30(15-16-37(68)69)59-45(76)34-10-8-18-64(34)48(79)32(20-35(52)66)57-36(67)22-56-42(73)29(9-7-17-55-50(53)54)58-41(72)28(51)23-82-5/h11-14,24-25,28-34,39-40,65H,6-10,15-23,51H2,1-5H3,(H2,52,66)(H,56,73)(H,57,67)(H,58,72)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,77)(H,68,69)(H,70,71)(H,80,81)(H4,53,54,55)

InChI Key

LYYQYJLSWPMKAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Arginine or derivatives
Glutamic acid or derivatives
Isoleucine or derivatives
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
Cysteine or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Tricarboxylic acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Guanidine
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Thioether
Carboximidamide
Sulfenyl compound
Dialkylthioether
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Imine
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
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	0.084 g/L	ALOGPS
logP	0.03	ALOGPS
logP	0.31	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	11.91	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	545.16 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	314.16 m³·mol⁻¹	ChemAxon
Polarizability	119.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	848.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	664.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	433.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	472.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	470.8
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	181.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	931.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1252.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	254.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	175.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	711.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	199.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	135.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	267.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	360.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	139.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	407.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1118.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	928.8

Retention Indices

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

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

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

78444596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587876

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Fungal ferritin (MMDBc0017335)

MOL for #<Metabolite:0x00007f9abdf91cd0>

3D MOL for #<Metabolite:0x00007f9abdf91cd0>

3D SDF for #<Metabolite:0x00007f9abdf91cd0>

3D-SDF for #<Metabolite:0x00007f9abdf91cd0>

PDB for #<Metabolite:0x00007f9abdf91cd0>

3D PDB for #<Metabolite:0x00007f9abdf91cd0>

SMILES for #<Metabolite:0x00007f9abdf91cd0>

INCHI for #<Metabolite:0x00007f9abdf91cd0>

Structure for #<Metabolite:0x00007f9abdf91cd0>

3D Structure for #<Metabolite:0x00007f9abdf91cd0>