Showing metabocard for Alkane-alpha,omega-diamine (MMDBc0031955)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:56:25 UTC
Update Date2022-08-31 18:26:47 UTC
Metabolite IDMMDBc0031955
Metabolite Identification
Common NameAlkane-alpha,omega-diamine
DescriptionA primary diamine in which the two amino groups are separated by one or more methylene groups
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fca48552d90>

 
  Mrv1533007211515462D          
 
  3  2  0  0  0  0            999 V2000
    6.4575   -8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178   -8.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0267   -8.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  1   2
M  SDI   1  4    6.9673   -8.6180    6.9673   -8.0597
M  SDI   1  4    7.3800   -8.0597    7.3800   -8.6180
M  SBL   1  2   1   2
M  SMT   1 n
M  END
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3D MOL for #<Metabolite:0x00007fca48552d90>

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3D SDF for #<Metabolite:0x00007fca48552d90>
 
  Mrv1533007211515462D          
 
  3  2  0  0  0  0            999 V2000
    6.4575   -8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178   -8.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0267   -8.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1  1   2
M  SDI   1  4    6.9673   -8.6180    6.9673   -8.0597
M  SDI   1  4    7.3800   -8.0597    7.3800   -8.6180
M  SBL   1  2   1   2
M  SMT   1 n
M  END
> <DATABASE_ID>
MMDBc0031955

> <DATABASE_NAME>
MIME

> <SMILES>
NCN

> <INCHI_IDENTIFIER>
InChI=1S/CH6N2/c2-1-3/h1-3H2

> <INCHI_KEY>
RTWNYYOXLSILQN-UHFFFAOYSA-N

> <FORMULA>
(CH2)nH4N2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-2.18

> <ALOGPS_LOGS>
1.15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e+02 g/l

$$$$

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3D-SDF for #<Metabolite:0x00007fca48552d90>
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PDB for #<Metabolite:0x00007fca48552d90>
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  N   UNK     0      12.054 -15.724   0.000  0.00  0.00           N+0
HETATM    2  C     n     1      13.473 -15.271   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      14.983 -15.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for #<Metabolite:0x00007fca48552d90>
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SMILES for #<Metabolite:0x00007fca48552d90>
NCN
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INCHI for #<Metabolite:0x00007fca48552d90>
InChI=1S/CH6N2/c2-1-3/h1-3H2
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Synonyms
ValueSource
DiaminomethaneChEBI
Alkane-a,omega-diamineGenerator
Alkane-α,omega-diamineGenerator
Diaminomethane dihydrochlorideMeSH
Molecular Formula(CH2)nH4N2
Average MassNot Available
Monoisotopic MassNot Available
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
NCN
InChI Identifier
InChI=1S/CH6N2/c2-1-3/h1-3H2
InChI KeyRTWNYYOXLSILQN-UHFFFAOYSA-N