MiMeDB: Showing metabocard for Lactococcin mmfii (MMDBc0018545)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:43:55 UTC

Update Date

2022-08-31 06:43:59 UTC

Metabolite ID

MMDBc0018545

Metabolite Identification

Common Name

Lactococcin mmfii

Description

Lactococcin mmfii belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Lactococcin mmfii.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110432D          

 73 74  0  0  0  0            999 V2000
  -12.8605   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052   23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0052   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7197   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4341   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152110432D          

 73 74  0  0  0  0            999 V2000
  -12.8605   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 55 27  1  4  0  0  0
 55 41  2  0  0  0  0
 56 28  1  4  0  0  0
 56 38  2  0  0  0  0
 57 32  2  0  0  0  0
 57 34  1  4  0  0  0
 58 15  1  0  0  0  0
 59 19  1  0  0  0  0
 60 22  1  0  0  0  0
 61 29  1  0  0  0  0
 62 30  1  0  0  0  0
 63 31  1  0  0  0  0
 64 32  1  0  0  0  0
 65 35  1  0  0  0  0
 66 36  1  0  0  0  0
 67 37  1  0  0  0  0
 68 38  1  0  0  0  0
 69 39  1  0  0  0  0
 70 40  1  0  0  0  0
 71 41  1  0  0  0  0
 72 42  1  0  0  0  0
 73 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018545

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C(N=C(O)CN=C(O)C(CC(O)=N)N=C(O)CN=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(CO)N=C(O)C(N)C(C)O)C(O)=NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=NC(CC(O)=N)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C42H63N15O15S/c1-18(2)34(42(72)54-25(9-21-12-47-17-50-21)38(68)56-28(16-73)40(70)52-23(35(46)65)10-29(43)61)57-32(64)14-49-37(67)26(11-30(44)62)51-31(63)13-48-36(66)24(8-20-4-6-22(60)7-5-20)53-39(69)27(15-58)55-41(71)33(45)19(3)59/h4-7,12,17-19,23-28,33-34,58-60,73H,8-11,13-16,45H2,1-3H3,(H2,43,61)(H2,44,62)(H2,46,65)(H,47,50)(H,48,66)(H,49,67)(H,51,63)(H,52,70)(H,53,69)(H,54,72)(H,55,71)(H,56,68)(H,57,64)

> <INCHI_KEY>
MAZXKDDORGFLRZ-UHFFFAOYSA-N

> <FORMULA>
C42H63N15O15S

> <MOLECULAR_WEIGHT>
1050.12

> <EXACT_MASS>
1049.434877563

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
104.56197495109805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[2-({2-[(2-amino-1,3-dihydroxybutylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-({[1-({1-[(1-{[1,2-bis(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.5733935820000052

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.0274128228683783

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6205841980867044

> <JCHEM_POLAR_SURFACE_AREA>
540.9400000000003

> <JCHEM_REFRACTIVITY>
290.61829999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[2-({2-[(2-amino-1,3-dihydroxybutylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-({[1-({1-[(1-{[1,2-bis(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(3H-imidazol-4-yl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidic 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     -24.006  30.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.339  30.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -37.343  44.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -37.343  36.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -38.677  34.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -38.677  37.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -40.010  35.420   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -36.009  34.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.672  26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.338  19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -32.008  27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.931  26.036   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -32.008  32.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -26.674  27.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -32.008  40.040   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.673  20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.671  23.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.673  30.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -36.009  43.890   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -37.343  35.420   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -40.010  36.960   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672  18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -34.676  35.420   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.005  25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -30.675  28.490   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -33.342  39.270   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.339  21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.004  18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -32.008  26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -32.008  30.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.340  28.490   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -36.009  42.350   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.673  28.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.672  16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -33.342  34.650   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -29.341  27.720   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -20.005  23.870   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -33.342  37.730   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.005  20.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -34.676  41.580   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -21.339  27.720   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -14.670  19.250   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0     -33.342  25.410   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0     -37.343  41.580   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0     -17.338  16.170   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0     -14.901  24.892   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -33.342  33.110   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -28.007  28.490   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -17.177  23.878   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -30.675  30.030   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -20.005  19.250   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0     -34.676  36.960   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0     -21.339  26.180   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -34.676  40.040   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0     -21.339  23.100   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0     -24.006  27.720   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0     -30.675  39.270   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -34.676  44.660   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -41.344  37.730   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -16.004  16.940   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -30.675  25.410   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -33.342  30.030   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -25.340  30.030   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -20.005  16.170   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -32.008  35.420   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -29.341  26.180   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -18.672  23.100   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -32.008  36.960   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -18.672  21.560   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -33.342  42.350   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -20.005  28.490   0.000  0.00  0.00           O+0
HETATM   73  S   UNK     0     -24.006  21.560   0.000  0.00  0.00           S+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4    6   20                                                       
CONECT    5    7   20                                                       
CONECT    6    4   22                                                       
CONECT    7    5   22                                                       
CONECT    8   20   24                                                       
CONECT    9   21   25                                                       
CONECT   10   23   29                                                       
CONECT   11   26   30                                                       
CONECT   12   21   47                                                       
CONECT   13   31   48                                                       
CONECT   14   32   49                                                       
CONECT   15   27   58                                                       
CONECT   16   28   73                                                       
CONECT   17   47   50                                                       
CONECT   18    1    2   34                                                  
CONECT   19    3   33   59                                                  
CONECT   20    4    5    8                                                  
CONECT   21    9   12   50                                                  
CONECT   22    6    7   60                                                  
CONECT   23   10   35   52                                                  
CONECT   24    8   36   53                                                  
CONECT   25    9   38   54                                                  
CONECT   26   11   37   51                                                  
CONECT   27   15   39   55                                                  
CONECT   28   16   40   56                                                  
CONECT   29   10   43   61                                                  
CONECT   30   11   44   62                                                  
CONECT   31   13   51   63                                                  
CONECT   32   14   57   64                                                  
CONECT   33   19   41   45                                                  
CONECT   34   18   42   57                                                  
CONECT   35   23   46   65                                                  
CONECT   36   24   48   66                                                  
CONECT   37   26   49   67                                                  
CONECT   38   25   56   68                                                  
CONECT   39   27   53   69                                                  
CONECT   40   28   52   70                                                  
CONECT   41   33   55   71                                                  
CONECT   42   34   54   72                                                  
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45   33                                                            
CONECT   46   35                                                            
CONECT   47   12   17                                                       
CONECT   48   13   36                                                       
CONECT   49   14   37                                                       
CONECT   50   17   21                                                       
CONECT   51   26   31                                                       
CONECT   52   23   40                                                       
CONECT   53   24   39                                                       
CONECT   54   25   42                                                       
CONECT   55   27   41                                                       
CONECT   56   28   38                                                       
CONECT   57   32   34                                                       
CONECT   58   15                                                            
CONECT   59   19                                                            
CONECT   60   22                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   40                                                            
CONECT   71   41                                                            
CONECT   72   42                                                            
CONECT   73   16                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  148    0
END

Synonyms

Not Available

Molecular Formula

C₄₂H₆₃N₁₅O₁₅S

Average Mass

1050.12

Monoisotopic Mass

1049.434877563

IUPAC Name

2-[(2-{[2-({2-[(2-amino-1,3-dihydroxybutylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-({[1-({1-[(1-{[1,2-bis(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidic acid

Traditional Name

2-[(2-{[2-({2-[(2-amino-1,3-dihydroxybutylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-({[1-({1-[(1-{[1,2-bis(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]-2-(3H-imidazol-4-yl)ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)butanediimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)CN=C(O)C(CC(O)=N)N=C(O)CN=C(O)C(CC1=CC=C(O)C=C1)N=C(O)C(CO)N=C(O)C(N)C(C)O)C(O)=NC(CC1=CN=CN1)C(O)=NC(CS)C(O)=NC(CC(O)=N)C(O)=N

InChI Identifier

InChI=1S/C42H63N15O15S/c1-18(2)34(42(72)54-25(9-21-12-47-17-50-21)38(68)56-28(16-73)40(70)52-23(35(46)65)10-29(43)61)57-32(64)14-49-37(67)26(11-30(44)62)51-31(63)13-48-36(66)24(8-20-4-6-22(60)7-5-20)53-39(69)27(15-58)55-41(71)33(45)19(3)59/h4-7,12,17-19,23-28,33-34,58-60,73H,8-11,13-16,45H2,1-3H3,(H2,43,61)(H2,44,62)(H2,46,65)(H,47,50)(H,48,66)(H,49,67)(H,51,63)(H,52,70)(H,53,69)(H,54,72)(H,55,71)(H,56,68)(H,57,64)

InChI Key

MAZXKDDORGFLRZ-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
Histidine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Cysteine or derivatives
Serine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Benzenoid
N-acyl-amine
Azole
Heteroaromatic compound
Imidazole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Azacycle
Alkylthiol
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organic nitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Amine
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	0.15 g/L	ALOGPS
logP	0.66	ALOGPS
logP	-0.57	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	540.94 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	290.62 m³·mol⁻¹	ChemAxon
Polarizability	104.56 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

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

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	Firmicutes	1	Human ; 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

78444390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588229

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 Lactococcin mmfii (MMDBc0018545)

MOL for #<Metabolite:0x00007fdb7148e5f0>

3D MOL for #<Metabolite:0x00007fdb7148e5f0>

3D SDF for #<Metabolite:0x00007fdb7148e5f0>

3D-SDF for #<Metabolite:0x00007fdb7148e5f0>

PDB for #<Metabolite:0x00007fdb7148e5f0>

3D PDB for #<Metabolite:0x00007fdb7148e5f0>

SMILES for #<Metabolite:0x00007fdb7148e5f0>

INCHI for #<Metabolite:0x00007fdb7148e5f0>

Structure for #<Metabolite:0x00007fdb7148e5f0>

3D Structure for #<Metabolite:0x00007fdb7148e5f0>