MiMeDB: Showing metabocard for 6-amino-6-deoxyfutalosine (MMDBc0055595)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:59:50 UTC

Update Date

2022-08-12 20:09:25 UTC

Metabolite ID

MMDBc0055595

Metabolite Identification

Common Name

6-amino-6-deoxyfutalosine

Description

aminodeoxyfutalosinate belongs to the class of organic compounds known as 5'-deoxyribonucleosides. These are nucleosides in which the oxygen atom at the 5'position of the ribose moiety has been replaced by another atom. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on aminodeoxyfutalosinate.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652306172221592D          

 34 37  0  0  1  0            999 V2000
   -0.2233   -4.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -3.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -2.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -5.0746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  1  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  2  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  2  0  0  0  0
 23  8  2  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 24 17  1  0  0  0  0
 18 24  1  1  0  0  0
 25 11  2  0  0  0  0
 14 26  1  6  0  0  0
 15 27  1  6  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 18  1  0  0  0  0
 12 31  1  6  0  0  0
 14 32  1  1  0  0  0
 15 33  1  1  0  0  0
 18 34  1  6  0  0  0
M  CHG  1  29  -1
M  END

  Mrv1652306172221592D          

 34 37  0  0  1  0            999 V2000
   -0.2233   -4.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -3.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -2.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -5.0746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  1  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  2  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  2  0  0  0  0
 23  8  2  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 24 17  1  0  0  0  0
 18 24  1  1  0  0  0
 25 11  2  0  0  0  0
 14 26  1  6  0  0  0
 15 27  1  6  0  0  0
 28 19  2  0  0  0  0
 29 19  1  0  0  0  0
 30 12  1  0  0  0  0
 30 18  1  0  0  0  0
 12 31  1  6  0  0  0
 14 32  1  1  0  0  0
 15 33  1  1  0  0  0
 18 34  1  6  0  0  0
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
MMDBc0055595

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CCC(=O)C2=CC(=CC=C2)C([O-])=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/p-1/t12-,14-,15-,18-/m1/s1

> <INCHI_KEY>
JSTYUEOJPRFLHR-SCFUHWHPSA-M

> <FORMULA>
C19H18N5O6

> <MOLECULAR_WEIGHT>
412.383

> <EXACT_MASS>
412.1262569

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.240459117684644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanoyl}benzoate

> <JCHEM_LOGP>
-0.5887052057996573

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.47846442342004

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.616263102111806

> <JCHEM_PKA_STRONGEST_BASIC>
4.2183591393223505

> <JCHEM_POLAR_SURFACE_AREA>
176.50999999999996

> <JCHEM_REFRACTIVITY>
114.35269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
aminodeoxyfutalosinate

> <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      -0.417  -8.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.578  -7.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.663  -9.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.900  -4.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.231  -7.662   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.985  -6.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.070  -9.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.146  -5.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.316 -10.099   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -3.553  -4.599   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.155 -11.631   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.722  -9.473   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.171  -2.600   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.254   0.259   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.561   1.221   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    9                                                       
CONECT    3    1   10                                                       
CONECT    4    5   11                                                       
CONECT    5    4   12                                                       
CONECT    6    9   10                                                       
CONECT    7   21   22                                                       
CONECT    8   23   24                                                       
CONECT    9    2    6   11                                                  
CONECT   10    3    6   19                                                  
CONECT   11    4    9   25                                                  
CONECT   12    5   14   30   31                                             
CONECT   13   16   17   23                                                  
CONECT   14   12   15   26   32                                             
CONECT   15   14   18   27   33                                             
CONECT   16   13   20   21                                                  
CONECT   17   13   22   24                                                  
CONECT   18   15   24   30   34                                             
CONECT   19   10   28   29                                                  
CONECT   20   16                                                            
CONECT   21    7   16                                                       
CONECT   22    7   17                                                       
CONECT   23    8   13                                                       
CONECT   24    8   17   18                                                  
CONECT   25   11                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   19                                                            
CONECT   29   19                                                            
CONECT   30   12   18                                                       
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   18                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Synonyms

Value	Source
6-Amino-6-deoxyfutalosine	ChEBI
Aminodeoxyfutalosinate anion	ChEBI
Aminodeoxyfutalosinate(1-)	ChEBI
Aminodeoxyfutalosinic acid anion	Generator
Aminodeoxyfutalosinic acid(1-)	Generator
Aminodeoxyfutalosinic acid	Generator

Molecular Formula

C₁₉H₁₈N₅O₆

Average Mass

412.383

Monoisotopic Mass

412.1262569

IUPAC Name

3-{3-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanoyl}benzoate

Traditional Name

aminodeoxyfutalosinate

CAS Registry Number

Not Available

SMILES

[H][C@]1(CCC(=O)C2=CC(=CC=C2)C([O-])=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/p-1/t12-,14-,15-,18-/m1/s1

InChI Key

JSTYUEOJPRFLHR-SCFUHWHPSA-M

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for 6-amino-6-deoxyfutalosine (MMDBc0055595)

MOL for #<Metabolite:0x00007fd5f9c0f9f0>

3D MOL for #<Metabolite:0x00007fd5f9c0f9f0>

3D SDF for #<Metabolite:0x00007fd5f9c0f9f0>

3D-SDF for #<Metabolite:0x00007fd5f9c0f9f0>

PDB for #<Metabolite:0x00007fd5f9c0f9f0>

3D PDB for #<Metabolite:0x00007fd5f9c0f9f0>

SMILES for #<Metabolite:0x00007fd5f9c0f9f0>

INCHI for #<Metabolite:0x00007fd5f9c0f9f0>

Structure for #<Metabolite:0x00007fd5f9c0f9f0>

3D Structure for #<Metabolite:0x00007fd5f9c0f9f0>