Showing metabocard for 4-guanidinobutanamide (MMDBc0033044)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:32:19 UTC
Update Date2022-08-31 22:21:07 UTC
Metabolite IDMMDBc0033044
Metabolite Identification
Common Name4-guanidinobutanamide
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f121000fa40>

ChEBI
  Mrv0541 02241222262D          

 10  9  0  0  0  0            999 V2000
   15.1932   -8.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4807   -7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9095   -7.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1932   -8.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7681   -8.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0518   -7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451   -8.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454   -7.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291   -8.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454   -6.7935    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f121000fa40>

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3D SDF for #<Metabolite:0x00007f121000fa40>
ChEBI
  Mrv0541 02241222262D          

 10  9  0  0  0  0            999 V2000
   15.1932   -8.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4807   -7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9095   -7.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1932   -8.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7681   -8.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0518   -7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451   -8.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454   -7.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291   -8.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454   -6.7935    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033044

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=O)CCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)

> <INCHI_KEY>
YHVFECVVGNXFKO-UHFFFAOYSA-N

> <FORMULA>
C5H12N4O

> <MOLECULAR_WEIGHT>
144.175

> <EXACT_MASS>
144.101111026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.91917171225058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamimidamidobutanamide

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-1.76251498

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.55228649086528

> <JCHEM_PKA_STRONGEST_BASIC>
12.511653396082968

> <JCHEM_POLAR_SURFACE_AREA>
104.99000000000001

> <JCHEM_REFRACTIVITY>
47.994600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiformin

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f121000fa40>
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PDB for #<Metabolite:0x00007f121000fa40>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: ChEBI                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      28.361 -15.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.031 -14.344   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      29.698 -14.344   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      28.361 -16.650   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      25.700 -15.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.363 -14.344   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      22.298 -15.051   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      20.805 -14.224   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      19.468 -14.988   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      20.805 -12.681   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    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007f121000fa40>
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SMILES for #<Metabolite:0x00007f121000fa40>
NC(=O)CCCNC(N)=N
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INCHI for #<Metabolite:0x00007f121000fa40>
InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)
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Synonyms
ValueSource
4-GuanidinobutyramideChEBI
4-GuanidobutanamideChEBI
TiforminChEBI
TyforminMeSH
gamma-GuanidinobutyramideMeSH
Molecular FormulaC5H12N4O
Average Mass144.175
Monoisotopic Mass144.101111026
IUPAC Name4-carbamimidamidobutanamide
Traditional Nametiformin
CAS Registry NumberNot Available
SMILES
NC(=O)CCCNC(N)=N
InChI Identifier
InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)
InChI KeyYHVFECVVGNXFKO-UHFFFAOYSA-N