MiMeDB: Showing metabocard for D-glycero-alpha-D-manno-heptose 1,7-bisphosphate (MMDBc0055865)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:09:15 UTC

Update Date

2022-08-12 20:09:28 UTC

Metabolite ID

MMDBc0055865

Metabolite Identification

Common Name

D-glycero-alpha-D-manno-heptose 1,7-bisphosphate

Description

D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-) belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. Based on a literature review very few articles have been published on D-glycero-alpha-D-manno-heptose 1,7-bisphosphate(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222092D          

 28 28  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  6  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 18  1  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 20  1  1  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  1  0  0  0
  4 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
M  CHG  4  12  -1  13  -1  15  -1  16  -1
M  END


  Mrv1652306172222092D          

 28 28  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  6  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 18  1  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 20  1  1  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  1  0  0  0
  4 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
M  CHG  4  12  -1  13  -1  15  -1  16  -1
M  END
> <DATABASE_ID>
MMDBc0055865

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COP([O-])([O-])=O)[C@@]1([H])O[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1

> <INCHI_KEY>
LMTGTTLGDUACSJ-ZUHYCWGWSA-J

> <FORMULA>
C7H12O13P2

> <MOLECULAR_WEIGHT>
366.11

> <EXACT_MASS>
365.977508762

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.619297657455906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]oxan-2-yl phosphate

> <JCHEM_LOGP>
-3.8100062226666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6557550083209565

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9904351369305906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5461079690392987

> <JCHEM_POLAR_SURFACE_AREA>
234.98999999999998

> <JCHEM_REFRACTIVITY>
59.14490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]oxan-2-yl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      -4.207   6.160   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -1.127   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      -2.667   6.160   0.000  0.00  0.00           P+0
HETATM   22  P   UNK     0       2.667  -3.080   0.000  0.00  0.00           P+0
HETATM   23  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2   18                                                       
CONECT    2    1    6    8   23                                             
CONECT    3    4    5    9   24                                             
CONECT    4    3    6   10   25                                             
CONECT    5    3    7   11   26                                             
CONECT    6    2    4   19   27                                             
CONECT    7    5   19   20   28                                             
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12   21                                                            
CONECT   13   21                                                            
CONECT   14   21                                                            
CONECT   15   22                                                            
CONECT   16   22                                                            
CONECT   17   22                                                            
CONECT   18    1   21                                                       
CONECT   19    6    7                                                       
CONECT   20    7   22                                                       
CONECT   21   12   13   14   18                                             
CONECT   22   15   16   17   20                                             
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

Synonyms

Value	Source
D-Glycero-alpha-D-manno-heptose 1,7-bisphosphate	ChEBI
D-Glycero-a-D-manno-heptose 1,7-bisphosphate	Generator
D-Glycero-a-D-manno-heptose 1,7-bisphosphoric acid	Generator
D-Glycero-alpha-D-manno-heptose 1,7-bisphosphoric acid	Generator
D-Glycero-α-D-manno-heptose 1,7-bisphosphate	Generator
D-Glycero-α-D-manno-heptose 1,7-bisphosphoric acid	Generator
D-Glycero-a-D-manno-heptose 1,7-bisphosphate(4-)	Generator
D-Glycero-a-D-manno-heptose 1,7-bisphosphoric acid(4-)	Generator
D-Glycero-alpha-D-manno-heptose 1,7-bisphosphoric acid(4-)	Generator
D-Glycero-α-D-manno-heptose 1,7-bisphosphate(4-)	Generator
D-Glycero-α-D-manno-heptose 1,7-bisphosphoric acid(4-)	Generator

Molecular Formula

C₇H₁₂O₁₃P₂

Average Mass

366.11

Monoisotopic Mass

365.977508762

IUPAC Name

(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]oxan-2-yl phosphate

Traditional Name

(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-(phosphonooxy)ethyl]oxan-2-yl phosphate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COP([O-])([O-])=O)[C@@]1([H])O[C@]([H])(OP([O-])([O-])=O)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1

InChI Key

LMTGTTLGDUACSJ-ZUHYCWGWSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Monosaccharide phosphate
Alkyl phosphate
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-glycero-D-manno-heptose 1,7-bisphosphate(4-) (CHEBI:60207 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-3.8	ChemAxon
pKa (Strongest Acidic)	0.99	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	234.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	59.14 m³·mol⁻¹	ChemAxon
Polarizability	26.62 Å³	ChemAxon
Number of Rings	1	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	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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
Bacteria	Firmicutes	1
Bacteria	Proteobacteria	1	Human ; Human feces
Bacteria	Actinobacteria	1	Human

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

26331837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46906054

PDB ID

Not Available

ChEBI ID

60207

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 D-glycero-alpha-D-manno-heptose 1,7-bisphosphate (MMDBc0055865)

MOL for #<Metabolite:0x00007fdb0af11610>

3D MOL for #<Metabolite:0x00007fdb0af11610>

3D SDF for #<Metabolite:0x00007fdb0af11610>

3D-SDF for #<Metabolite:0x00007fdb0af11610>

PDB for #<Metabolite:0x00007fdb0af11610>

3D PDB for #<Metabolite:0x00007fdb0af11610>

SMILES for #<Metabolite:0x00007fdb0af11610>

INCHI for #<Metabolite:0x00007fdb0af11610>

Structure for #<Metabolite:0x00007fdb0af11610>

3D Structure for #<Metabolite:0x00007fdb0af11610>