MiMeDB: Showing metabocard for Precorrin 5 (MMDBc0049866)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:45:07 UTC

Update Date

2022-09-01 02:16:44 UTC

Metabolite ID

MMDBc0049866

Metabolite Identification

Common Name

Precorrin 5

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006041519342D          
 
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M  END

 
  Mrv1533006041519342D          
 
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M  END
> <DATABASE_ID>
MMDBc0049866

> <DATABASE_NAME>
MIME

> <SMILES>
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> <INCHI_IDENTIFIER>
InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1

> <INCHI_KEY>
OUPXZNRNMLYOGK-FNFWWFRLSA-N

> <FORMULA>
C45H54N4O17

> <MOLECULAR_WEIGHT>
922.938

> <EXACT_MASS>
922.348396295

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
91.72381427743353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4R,10S,14S,18S,19S)-1-acetyl-8,13,18-tris(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-4,10,14,19-tetramethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.8730444736666654

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.5619671652400657

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1945051360484693

> <JCHEM_POLAR_SURFACE_AREA>
364.58

> <JCHEM_REFRACTIVITY>
228.57970000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4R,10S,14S,18S,19S)-1-acetyl-8,13,18-tris(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-4,10,14,19-tetramethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      27.838 -20.352   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.838 -23.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.136 -18.955   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      29.366 -20.105   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      26.499 -21.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.130 -24.552   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      29.360 -23.402   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      28.248 -17.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.595 -18.948   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.727 -17.381   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.613 -18.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.486 -22.635   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      25.186 -20.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      28.241 -25.625   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.621 -24.806   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.600 -24.923   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.268 -16.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.018 -18.070   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.228 -27.166   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.717 -26.015   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.082 -26.243   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.018 -25.450   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.948 -15.554   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.390 -18.649   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.883 -27.933   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      23.573 -26.496   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      26.057 -27.420   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      32.403 -24.871   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.961 -14.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.716 -17.869   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      32.708 -20.157   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      26.876 -29.487   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.742 -25.599   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      32.682 -23.363   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      25.641 -13.233   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      28.300 -13.259   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      34.867 -18.890   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.338 -16.626   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.538 -16.617   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.249 -20.300   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.544 -30.248   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      28.196 -30.261   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      34.867 -24.552   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.898 -27.127   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.210 -23.154   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.401 -18.883   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.664 -15.852   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.821 -21.724   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.355 -24.143   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.302 -27.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.705 -22.738   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.162 -17.537   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      35.658 -14.312   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      36.997 -16.613   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      37.448 -25.222   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.445 -29.305   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      38.702 -17.531   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      38.930 -24.806   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      37.058 -26.711   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      34.190 -30.183   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      36.856 -29.936   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      39.463 -16.191   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      39.476 -18.864   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      24.240 -18.199   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      22.893 -18.977   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      24.225 -16.722   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1    8    9   10                                             
CONECT    4    1   11                                                       
CONECT    5    1   12   13                                                  
CONECT    6    2   14   15                                                  
CONECT    7    2   16                                                       
CONECT    8    3   17   11                                                  
CONECT    9    3   64                                                       
CONECT   10    3                                                            
CONECT   11    4   18    8                                                  
CONECT   12    5                                                            
CONECT   13    5                                                            
CONECT   14    6   19   20   16                                             
CONECT   15    6   21                                                       
CONECT   16    7   22   14                                                  
CONECT   17    8   23                                                       
CONECT   18   11   24                                                       
CONECT   19   14   25                                                       
CONECT   20   14                                                            
CONECT   21   15   26   27                                                  
CONECT   22   16   28                                                       
CONECT   23   17   29                                                       
CONECT   24   18   30   31                                                  
CONECT   25   19   32                                                       
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   22   33   34                                                  
CONECT   29   23   35   36                                                  
CONECT   30   24   37   38   39                                             
CONECT   31   24   40                                                       
CONECT   32   25   41   42                                                  
CONECT   33   28   43   44                                                  
CONECT   34   28   45                                                       
CONECT   35   29                                                            
CONECT   36   29                                                            
CONECT   37   30   46   40                                                  
CONECT   38   30   47                                                       
CONECT   39   30                                                            
CONECT   40   31   48   37                                                  
CONECT   41   32                                                            
CONECT   42   32                                                            
CONECT   43   33   49   45                                                  
CONECT   44   33   50                                                       
CONECT   45   34   51   43   48                                             
CONECT   46   37   52                                                       
CONECT   47   38   53   54                                                  
CONECT   48   40   45                                                       
CONECT   49   43   55                                                       
CONECT   50   44   56                                                       
CONECT   51   45                                                            
CONECT   52   46   57                                                       
CONECT   53   47                                                            
CONECT   54   47                                                            
CONECT   55   49   58   59                                                  
CONECT   56   50   60   61                                                  
CONECT   57   52   62   63                                                  
CONECT   58   55                                                            
CONECT   59   55                                                            
CONECT   60   56                                                            
CONECT   61   56                                                            
CONECT   62   57                                                            
CONECT   63   57                                                            
CONECT   64    9   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

Synonyms

Value	Source
Precorrin 5	ChEBI

Molecular Formula

C₄₅H₅₄N₄O₁₇

Average Mass

922.938

Monoisotopic Mass

922.348396295

IUPAC Name

3-[(4R,10S,14S,18S,19S)-1-acetyl-8,13,18-tris(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-4,10,14,19-tetramethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)C12N\C(=C/C3=NC(C[C@]4(C)N=C(CC5=NC1=C(CC(O)=O)[C@@]5(C)CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)=C(CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O

InChI Identifier

InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1

InChI Key

OUPXZNRNMLYOGK-FNFWWFRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Precorrins

Alternative Parents

Substituents

Precorrin
Sesterterpenoid
Alpha-aminoketone
Pyrrolidine
Amino acid or derivatives
Ketimine
Ketone
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Azacycle
Secondary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Imine
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

precorrin (CHEBI:27630 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.035 g/L	ALOGPS
logP	0.46	ALOGPS
logP	0.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	364.58 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	228.58 m³·mol⁻¹	ChemAxon
Polarizability	91.72 Å³	ChemAxon
Number of Rings	5	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	splash10-0a4r-0000000092-548db43b4e49efee05d1	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-f4381f2d1a27f9f5be31	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar4-0000000090-159533b966f462423307	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pdi-0000000094-282ea5163b5815d44582	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000000091-0d3214a659b2bbe8e629	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000000090-5b2a06df56308a5d6e68	2019-02-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
MMDBr0006961	S-Adenosylmethionine	S-Adenosylhomocysteine	Not Available		VMH	30371894
MMDBr0010962	S-Adenosylmethionine	Acetic acid	Not Available		VMH	30371894

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	53	Human feces; Human	Metabolic reconstruction
Bacteria	Firmicutes	154	Human feces; Human ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Bacteroidetes	52	Human feces; Human	Metabolic reconstruction
Bacteria	Actinobacteria	31	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	4		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction

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
Human Feces	Detected but not Quantified									HMDB

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

C06416

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280932

PDB ID

Not Available

ChEBI ID

27630

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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 Precorrin 5 (MMDBc0049866)

MOL for #<Metabolite:0x00007fece429cda8>

3D MOL for #<Metabolite:0x00007fece429cda8>

3D SDF for #<Metabolite:0x00007fece429cda8>

3D-SDF for #<Metabolite:0x00007fece429cda8>

PDB for #<Metabolite:0x00007fece429cda8>

3D PDB for #<Metabolite:0x00007fece429cda8>

SMILES for #<Metabolite:0x00007fece429cda8>

INCHI for #<Metabolite:0x00007fece429cda8>

Structure for #<Metabolite:0x00007fece429cda8>

3D Structure for #<Metabolite:0x00007fece429cda8>