Showing metabocard for N-Acetyldiamine (MMDBc0031956)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:56:28 UTC
Update Date2022-08-31 18:26:48 UTC
Metabolite IDMMDBc0031956
Metabolite Identification
Common NameN-Acetyldiamine
DescriptionNULL
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000559d03682db0>

 
  Mrv1533007211515462D          
 
  6  5  0  0  0  0            999 V2000
   18.3346  -15.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1435  -15.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6200  -15.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3346  -14.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3729  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6125  -15.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  1   5
M  SDI   1  4   20.1214  -16.2048   20.1214  -14.6382
M  SDI   1  4   20.6109  -14.6382   20.6109  -16.2048
M  SBL   1  2   4   5
M  SMT   1 n
M  END
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3D MOL for #<Metabolite:0x0000559d03682db0>

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3D SDF for #<Metabolite:0x0000559d03682db0>
 
  Mrv1533007211515462D          
 
  6  5  0  0  0  0            999 V2000
   18.3346  -15.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1435  -15.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6200  -15.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3346  -14.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3729  -14.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6125  -15.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  1   5
M  SDI   1  4   20.1214  -16.2048   20.1214  -14.6382
M  SDI   1  4   20.6109  -14.6382   20.6109  -16.2048
M  SBL   1  2   4   5
M  SMT   1 n
M  END
> <DATABASE_ID>
MMDBc0031956

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)NCN

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O/c1-3(6)5-2-4/h2,4H2,1H3,(H,5,6)

> <INCHI_KEY>
BLMIGVQIUUGRMY-UHFFFAOYSA-N

> <FORMULA>
(CH2)nC2H6N2O

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-1.82

> <ALOGPS_LOGS>
0.84

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e+02 g/l

$$$$

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3D-SDF for #<Metabolite:0x0000559d03682db0>
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PDB for #<Metabolite:0x0000559d03682db0>
HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0      34.225 -28.253   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      35.734 -29.022   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      32.891 -29.022   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.225 -26.721   0.000  0.00  0.00           O+0
HETATM    5  C     n     1      38.029 -27.809   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      40.343 -29.272   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    2    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for #<Metabolite:0x0000559d03682db0>
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SMILES for #<Metabolite:0x0000559d03682db0>
CC(=O)NCN
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INCHI for #<Metabolite:0x0000559d03682db0>
InChI=1S/C3H8N2O/c1-3(6)5-2-4/h2,4H2,1H3,(H,5,6)
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SynonymsNot Available
Molecular Formula(CH2)nC2H6N2O
Average MassNot Available
Monoisotopic MassNot Available
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(=O)NCN
InChI Identifier
InChI=1S/C3H8N2O/c1-3(6)5-2-4/h2,4H2,1H3,(H,5,6)
InChI KeyBLMIGVQIUUGRMY-UHFFFAOYSA-N