Showing metabocard for 4-guanidinobutanal (MMDBc0054269)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:02:44 UTC
Update Date2022-09-01 02:28:11 UTC
Metabolite IDMMDBc0054269
Metabolite Identification
Common Name4-guanidinobutanal
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa48c120060>

 
  Mrv1533007211514372D          
 
  9  8  0  0  0  0            999 V2000
   19.2411  -11.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5300  -11.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7771  -11.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0661  -11.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3550  -11.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6021  -11.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8911  -11.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5300  -10.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1436  -11.4593    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa48c120060>

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3D SDF for #<Metabolite:0x00007fa48c120060>
 
  Mrv1533007211514372D          
 
  9  8  0  0  0  0            999 V2000
   19.2411  -11.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5300  -11.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7771  -11.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0661  -11.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3550  -11.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6021  -11.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8911  -11.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5300  -10.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1436  -11.4593    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054269

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)

> <INCHI_KEY>
VCOFTLCIPLEZKE-UHFFFAOYSA-N

> <FORMULA>
C5H11N3O

> <MOLECULAR_WEIGHT>
129.163

> <EXACT_MASS>
129.090211986

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.719287985276413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-oxobutyl)guanidine

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-1.1141886186666667

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.92814271077035

> <JCHEM_PKA_STRONGEST_BASIC>
12.576584250334705

> <JCHEM_POLAR_SURFACE_AREA>
78.97

> <JCHEM_REFRACTIVITY>
45.247

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-guanidinobutanal

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fa48c120060>
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PDB for #<Metabolite:0x00007fa48c120060>
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      35.917 -22.181   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      34.589 -21.400   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      33.184 -22.181   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      31.857 -21.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.529 -22.181   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.124 -21.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.797 -22.181   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      34.589 -19.839   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      26.401 -21.391   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    2                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007fa48c120060>
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SMILES for #<Metabolite:0x00007fa48c120060>
NC(=N)NCCCC=O
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INCHI for #<Metabolite:0x00007fa48c120060>
InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)
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Synonyms
ValueSource
N-(4-Oxobutyl)guanidineChEBI
Molecular FormulaC5H11N3O
Average Mass129.163
Monoisotopic Mass129.090211986
IUPAC NameN-(4-oxobutyl)guanidine
Traditional Name4-guanidinobutanal
CAS Registry NumberNot Available
SMILES
NC(=N)NCCCC=O
InChI Identifier
InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)
InChI KeyVCOFTLCIPLEZKE-UHFFFAOYSA-N