MiMeDB: Showing metabocard for dibutanoylglycerol (MMDBc0054712)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-06 16:32:24 UTC

Update Date

2022-08-12 20:09:03 UTC

Metabolite ID

MMDBc0054712

Metabolite Identification

Common Name

dibutanoylglycerol

Description

N-Acetylisoputreanine belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on N-Acetylisoputreanine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0094713
     RDKit          3D
N-Acetylisoputreanine
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.0151    0.5854    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -0.3600   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -1.1766   -0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -0.4447   -0.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    0.3590    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2385   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.6549    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.0807    0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    0.2255   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.5729   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -0.2359   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -0.5003    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -1.6602    1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    0.5160    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    0.1189    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.8821    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    1.5236    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700   -2.1090   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.3923   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    0.2937    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.2468   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.2776    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.8125    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.6685   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -0.8980    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -0.0961   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.3062   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.3760   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.6676   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -0.8710   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    0.8258   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    1.4860    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END


  Mrv1652308011704212D          

 14 13  0  0  0  0            999 V2000
    4.7802   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  4  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054712

> <DATABASE_NAME>
MIME

> <SMILES>
CC(O)=NCCCNCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3/c1-8(12)11-7-3-6-10-5-2-4-9(13)14/h10H,2-7H2,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
YGIAGXACEXFIDU-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O3

> <MOLECULAR_WEIGHT>
202.254

> <EXACT_MASS>
202.131742448

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.72678085942924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({3-[(1-hydroxyethylidene)amino]propyl}amino)butanoic acid

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-3.1448060289406476

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.87810014782793

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.10633702584912

> <JCHEM_PKA_STRONGEST_BASIC>
10.713275079647604

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
53.01310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({3-[(1-hydroxyethylidene)amino]propyl}amino)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094713
     RDKit          3D
N-Acetylisoputreanine
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.0151    0.5854    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -0.3600   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -1.1766   -0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -0.4447   -0.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    0.3590    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2385   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.6549    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.0807    0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    0.2255   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.5729   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -0.2359   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -0.5003    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -1.6602    1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    0.5160    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    0.1189    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.8821    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    1.5236    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700   -2.1090   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.3923   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    0.2937    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.2468   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.2776    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.8125    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.6685   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -0.8980    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -0.0961   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.3062   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.3760   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.6676   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -0.8710   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    0.8258   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    1.4860    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       8.923  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.589  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.921  -1.897   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       6.256  -1.897   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       7.589  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.747  -2.667   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.414  -0.357   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2    9                                                       
CONECT    5    2   10                                                       
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    1   11   12                                                  
CONECT    9    4   13   14                                                  
CONECT   10    5    6                                                       
CONECT   11    7    8                                                       
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0094713
HETATM    1  C1  UNL     1       5.015   0.585   0.756  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.499  -0.360  -0.242  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.429  -1.177  -0.863  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.287  -0.445  -0.538  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.256   0.359   0.048  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.881  -0.238  -0.237  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.157   0.655   0.412  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.499   0.081   0.226  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.883   0.226  -1.131  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.116  -0.573  -1.510  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.343  -0.236  -0.705  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.216  -0.500   0.736  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.987  -1.660   1.137  1.00  0.00           O  
HETATM   14  O3  UNL     1      -4.345   0.516   1.656  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.785   0.119   1.425  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.196   0.882   1.441  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.391   1.524   0.307  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.670  -2.109  -0.582  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.283   1.392  -0.323  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.388   0.294   1.172  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.784  -0.247  -1.326  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.831  -1.278   0.144  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.016   0.812   1.487  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.118   1.669  -0.082  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.451  -0.898   0.572  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.082  -0.096  -1.813  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.123   1.306  -1.336  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.327  -0.376  -2.598  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.848  -1.668  -1.470  1.00  0.00           H  
HETATM   30  H16 UNL     1      -5.167  -0.871  -1.163  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.666   0.826  -0.910  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.353   1.486   1.417  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    4
CONECT    3   18
CONECT    4    5
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   13   14
CONECT   14   32
END

HMDB0094713
     RDKit          3D
N-Acetylisoputreanine
 32 31  0  0  0  0  0  0  0  0999 V2000
    5.0151    0.5854    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -0.3600   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -1.1766   -0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -0.4447   -0.5377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    0.3590    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2385   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    0.6549    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.0807    0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827    0.2255   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.5729   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -0.2359   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159   -0.5003    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869   -1.6602    1.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    0.5160    1.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847    0.1189    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.8821    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    1.5236    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700   -2.1090   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.3923   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    0.2937    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.2468   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.2776    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.8125    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.6685   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -0.8980    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -0.0961   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.3062   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.3760   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.6676   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -0.8710   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658    0.8258   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    1.4860    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 14 32  1  0
M  END

Synonyms

Value	Source
4-({3-[(1-hydroxyethylidene)amino]propyl}amino)butanoate	HMDB

Molecular Formula

C₉H₁₈N₂O₃

Average Mass

202.254

Monoisotopic Mass

202.131742448

IUPAC Name

4-({3-[(1-hydroxyethylidene)amino]propyl}amino)butanoic acid

Traditional Name

4-({3-[(1-hydroxyethylidene)amino]propyl}amino)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NCCCNCCCC(O)=O

InChI Identifier

InChI=1S/C9H18N2O3/c1-8(12)11-7-3-6-10-5-2-4-9(13)14/h10H,2-7H2,1H3,(H,11,12)(H,13,14)

InChI Key

YGIAGXACEXFIDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Amino fatty acid
Straight chain fatty acid
Fatty acid
Fatty acyl
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.37 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	10.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.01 m³·mol⁻¹	ChemAxon
Polarizability	22.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9200000000-3ceb3267b6feddcb82e6	2017-09-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0109-9651000000-ffdcb2d28b81ad97e92b	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-1790000000-bc77cf271a5ea4d0ead2	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2910000000-253abcee417fc2d9cd90	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-1a90042d2483248822b4	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0910000000-2d9692c36d6733f20efc	2017-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-5900000000-93b9102d9cceb3aeac66	2017-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052v-9200000000-6afe8371703b31ddb0f7	2017-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-0960000000-47b375aca9b5d3ddd50e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-5910000000-dae2a401f12328979b87	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-8b460e5a4b444cf35422	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-3960000000-cf414f8ddf38e25ad6b8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k9i-9400000000-184961a6cbed17716d95	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-f29783d763b4275fc13d	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1	Human
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0094713

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74849628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131802901

PDB ID

Not Available

ChEBI ID

176478

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

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