MiMeDB: Showing metabocard for 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose (MMDBc0054197)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:58:27 UTC

Update Date

2022-09-01 02:27:47 UTC

Metabolite ID

MMDBc0054197

Metabolite Identification

Common Name

2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose

Description

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006041522562D          
 
 17 17  0  0  1  0            999 V2000
   15.0936  -16.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3616  -17.0276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3616  -17.8458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6295  -16.5970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6295  -18.2765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2659  -18.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8974  -17.0276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8974  -17.8458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6295  -19.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5243  -19.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083  -16.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083  -18.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3425  -19.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0076  -19.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868  -19.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1618  -19.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5858  -19.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054197

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1

> <INCHI_KEY>
NRXWTRNYICXMBF-SGZWNVLDSA-N

> <FORMULA>
C10H18N2O5

> <MOLECULAR_WEIGHT>
246.263

> <EXACT_MASS>
246.121571688

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.270822454922502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4S,5R,6S)-5-acetamido-2,4-dihydroxy-6-methyloxan-3-yl]acetamide

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-2.4616996386666656

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.047178591415491

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.657056589302679

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1403605609536114

> <JCHEM_POLAR_SURFACE_AREA>
107.88999999999999

> <JCHEM_REFRACTIVITY>
56.5823

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4S,5R,6S)-5-acetamido-2,4-dihydroxy-6-methyloxan-3-yl]acetamide

> <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  O   UNK     0      28.175 -30.981   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      26.808 -31.785   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.808 -33.312   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      25.442 -30.981   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      25.442 -34.116   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      28.496 -34.599   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      24.075 -31.785   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.075 -33.312   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      25.442 -35.644   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      28.979 -36.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.789 -30.981   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      22.789 -34.116   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      30.506 -36.206   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      28.014 -37.251   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.375 -35.660   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.835 -36.072   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.494 -36.778   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2    7                                                       
CONECT    5    3    8    9                                                  
CONECT    6    3   10                                                       
CONECT    7    4   11    8                                                  
CONECT    8    5   12    7                                                  
CONECT    9    5                                                            
CONECT   10    6   13   14                                                  
CONECT   11    7                                                            
CONECT   12    8   15                                                       
CONECT   13   10                                                            
CONECT   14   10                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

Synonyms

Value	Source
2,4-Bis(acetamido)-2,4,6-trideoxy-beta-L-altropyranose	ChEBI
2,4-Bis(acetylamino)-2,4,6-trideoxy-beta-L-altropyranose	ChEBI
2,4-Bis(acetamido)-2,4,6-trideoxy-b-L-altropyranose	Generator
2,4-Bis(acetamido)-2,4,6-trideoxy-β-L-altropyranose	Generator
2,4-Bis(acetylamino)-2,4,6-trideoxy-b-L-altropyranose	Generator
2,4-Bis(acetylamino)-2,4,6-trideoxy-β-L-altropyranose	Generator
2,4-Diacetamido-2,4,6-trideoxy-b-L-altrose	Generator
2,4-Diacetamido-2,4,6-trideoxy-β-L-altrose	Generator
2,4-Diacetamido-2,4,6-trideoxy-b-L-altropyranose	Generator
2,4-Diacetamido-2,4,6-trideoxy-β-L-altropyranose	Generator

Molecular Formula

C₁₀H₁₈N₂O₅

Average Mass

246.263

Monoisotopic Mass

246.121571688

IUPAC Name

N-[(2S,3R,4S,5R,6S)-5-acetamido-2,4-dihydroxy-6-methyloxan-3-yl]acetamide

Traditional Name

N-[(2S,3R,4S,5R,6S)-5-acetamido-2,4-dihydroxy-6-methyloxan-3-yl]acetamide

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8+,9-,10-/m0/s1

InChI Key

NRXWTRNYICXMBF-SGZWNVLDSA-N

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 2,4-diacetamido-2,4,6-trideoxy-beta-L-altrose (MMDBc0054197)

MOL for #<Metabolite:0x00007fd5d4af94f0>

3D MOL for #<Metabolite:0x00007fd5d4af94f0>

3D SDF for #<Metabolite:0x00007fd5d4af94f0>

3D-SDF for #<Metabolite:0x00007fd5d4af94f0>

PDB for #<Metabolite:0x00007fd5d4af94f0>

3D PDB for #<Metabolite:0x00007fd5d4af94f0>

SMILES for #<Metabolite:0x00007fd5d4af94f0>

INCHI for #<Metabolite:0x00007fd5d4af94f0>

Structure for #<Metabolite:0x00007fd5d4af94f0>

3D Structure for #<Metabolite:0x00007fd5d4af94f0>