MiMeDB: Showing metabocard for CDP-1,2-dioctadec-11-enoylglycerol (MMDBc0031598)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:40:51 UTC

Update Date

2022-08-31 18:22:21 UTC

Metabolite ID

MMDBc0031598

Metabolite Identification

Common Name

CDP-1,2-dioctadec-11-enoylglycerol

Description

Cdp-1,2-dioctadec-11-enoylglycerol belongs to the class of CDP-Diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 10101207452D          

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M  END


  Mrv0541 10101207452D          

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M  END
> <DATABASE_ID>
MMDBc0031598

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b15-13-,16-14-/t40-,41-,45-,46-,47-/m1/s1

> <INCHI_KEY>
KISJWPWNABZPGN-RUNXRXMXSA-N

> <FORMULA>
C48H85N3O15P2

> <MOLECULAR_WEIGHT>
1006.1471

> <EXACT_MASS>
1005.545592089

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
109.14969296589297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
10.336810190708526

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.252975851119642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8590453461367051

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626351

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
260.84770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  N   UNK     0      -4.584  -8.995   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.045  -9.030   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.245  -7.714   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.706  -7.748   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.094  -6.432   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.034  -9.099   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.765 -10.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.305 -10.381   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.574  -9.134   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.507  -7.908   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.960  -8.417   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.226  -7.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.100  -6.005   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       6.366  -5.128   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0       7.632  -4.251   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.489  -3.862   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.243  -6.394   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       8.777  -6.267   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       8.904  -7.802   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.312  -6.141   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.651  -4.733   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.917  -3.856   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.790  -2.321   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.398  -1.663   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.132  -2.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.739  -1.882   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.613  -0.347   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.473  -2.759   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.081  -2.102   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.815  -2.979   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.423  -2.321   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.843  -3.198   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.236  -2.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.502  -3.417   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.894  -2.759   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.160  -3.636   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.552  -2.979   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.818  -3.856   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.692  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.957  -6.267   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.831  -7.802   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.097  -8.679   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.970 -10.214   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.236 -11.091   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.056  -1.444   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.448  -2.102   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.575  -3.636   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.714  -1.224   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.107  -1.882   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.373  -1.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.765  -1.663   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.031  -0.786   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.423  -1.444   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.689  -0.567   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.082  -1.224   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.208  -2.759   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.943  -3.636   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.069  -5.171   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.462  -5.829   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      24.727  -4.952   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.120  -5.610   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      27.386  -4.733   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.778  -5.390   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      30.044  -4.513   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.926  -9.957   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.151 -10.889   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       2.451 -10.399   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       1.942 -11.853   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   67                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   65                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   23   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   11   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65    9   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

Synonyms

Value	Source
({[(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinate	Generator

Molecular Formula

C₄₈H₈₅N₃O₁₅P₂

Average Mass

1006.1471

Monoisotopic Mass

1005.545592089

IUPAC Name

[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid

Traditional Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b15-13-,16-14-/t40-,41-,45-,46-,47-/m1/s1

InChI Key

KISJWPWNABZPGN-RUNXRXMXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cdp-diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

CDP-glycerols

Direct Parent

CDP-diacylglycerols

Alternative Parents

Substituents

Cdp-diacylglycerol
Pyrimidine ribonucleoside diphosphate
Diacyl-glycerol-3-pyrophosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Monoalkyl phosphate
Pyrimidone
Fatty acid ester
Aminopyrimidine
Fatty acyl
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Hydropyrimidine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	0.0029 g/L	ALOGPS
logP	6.88	ALOGPS
logP	10.34	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	263.27 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	260.85 m³·mol⁻¹	ChemAxon
Polarizability	109.15 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	splash10-03di-0910000100-0978a3a6a746d192f783	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1910001100-9919a05febaeba157cae	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-3921000000-c0febc1828432be48866	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08gi-2980000402-2506bd436c71daae8af9	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-4792300301-b91b220dba8012c294e8	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvi-5911000000-816e6c39a99210fb572b	2015-09-16	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

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

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 feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Yurtsever D. (2007). Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A. M.sc. Thesis. Villanova University: U.S.A.

Showing metabocard for CDP-1,2-dioctadec-11-enoylglycerol (MMDBc0031598)

MOL for #<Metabolite:0x00007f4705a4daf0>

3D MOL for #<Metabolite:0x00007f4705a4daf0>

3D SDF for #<Metabolite:0x00007f4705a4daf0>

3D-SDF for #<Metabolite:0x00007f4705a4daf0>

PDB for #<Metabolite:0x00007f4705a4daf0>

3D PDB for #<Metabolite:0x00007f4705a4daf0>

SMILES for #<Metabolite:0x00007f4705a4daf0>

INCHI for #<Metabolite:0x00007f4705a4daf0>

Structure for #<Metabolite:0x00007f4705a4daf0>

3D Structure for #<Metabolite:0x00007f4705a4daf0>