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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:31:30 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038239

Secondary Accession Numbers

HMDB38239

Metabolite Identification

Common Name

Sakacin P

Description

Sakacin P belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, sakacin p is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Sakacin P.

Structure

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

HMDB0038239
     RDKit          3D
Sakacin P
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.5547   -1.8388   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -0.5547   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -0.7897    0.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -0.1997   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    0.5559   -1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -0.4110    0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.1386    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.2876   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    1.6437    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -0.4379    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    0.0287    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.2320    1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.3823   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.9365    0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    0.1854   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -1.9129   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -2.7271   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -1.8919   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    0.1175   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -1.3993    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476   -0.4114   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -1.2907   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.4654   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    2.0329    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    2.1121   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.9386    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -1.5393    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   -0.2079    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.0475    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.7623    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    1.5590    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  0
 14 31  1  0
M  END


  Mrv0541 02241221202D          

 15 14  0  0  0  0            999 V2000
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    1.7309    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038239

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)OC(C)(C)C)C(=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c1-5(6(12)7(10)13)11-8(14)15-9(2,3)4/h5H,1-4H3,(H2,10,13)(H,11,14)

> <INCHI_KEY>
VMETVXNVLXCEFC-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O4

> <MOLECULAR_WEIGHT>
216.2343

> <EXACT_MASS>
216.11100701

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.47864960205327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-(1-carbamoyl-1-oxopropan-2-yl)carbamate

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.395663126

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.777594574270644

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.277370035351858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.97466876102609

> <JCHEM_POLAR_SURFACE_AREA>
98.49

> <JCHEM_REFRACTIVITY>
52.538500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-(1-carbamoyl-1-oxopropan-2-yl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038239
     RDKit          3D
Sakacin P
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.5547   -1.8388   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -0.5547   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -0.7897    0.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -0.1997   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    0.5559   -1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -0.4110    0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.1386    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.2876   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    1.6437    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -0.4379    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    0.0287    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.2320    1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.3823   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.9365    0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    0.1854   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -1.9129   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -2.7271   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -1.8919   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    0.1175   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -1.3993    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476   -0.4114   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -1.2907   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.4654   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    2.0329    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    2.1121   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.9386    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -1.5393    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   -0.2079    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.0475    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.7623    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    1.5590    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  0
 14 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.930   2.461   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      10.931   4.771   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.598   4.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.162   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.702   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.266   3.231   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0038239
HETATM    1  C1  UNL     1       2.555  -1.839  -1.066  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.979  -0.555  -0.489  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.775  -0.790   0.254  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.485  -0.200  -0.120  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.573   0.556  -1.131  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.646  -0.411   0.575  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.896   0.139   0.253  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.343  -0.288  -1.134  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.927   1.644   0.376  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.906  -0.438   1.231  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.005   0.029   0.397  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.721   0.232   1.597  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.338   0.382  -0.056  1.00  0.00           C  
HETATM   14  N2  UNL     1       5.305   0.937   0.795  1.00  0.00           N  
HETATM   15  O4  UNL     1       4.655   0.185  -1.277  1.00  0.00           O  
HETATM   16  H1  UNL     1       2.385  -1.913  -2.160  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.108  -2.727  -0.555  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.651  -1.892  -0.902  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.818   0.118  -1.359  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.756  -1.399   1.101  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.448  -0.411  -1.180  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.897  -1.291  -1.313  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.963   0.465  -1.845  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.895   2.033   0.319  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.565   2.112  -0.407  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.378   1.939   1.353  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.818  -1.539   1.311  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.955  -0.208   0.920  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.739  -0.047   2.272  1.00  0.00           H  
HETATM   30  H15 UNL     1       5.333   0.762   1.838  1.00  0.00           H  
HETATM   31  H16 UNL     1       6.050   1.559   0.403  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   11   19
CONECT    3    4   20
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    9   10
CONECT    8   21   22   23
CONECT    9   24   25   26
CONECT   10   27   28   29
CONECT   11   12   12   13
CONECT   13   14   15   15
CONECT   14   30   31
END

HMDB0038239
     RDKit          3D
Sakacin P
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.5547   -1.8388   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -0.5547   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -0.7897    0.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -0.1997   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    0.5559   -1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -0.4110    0.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.1386    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.2876   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    1.6437    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -0.4379    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    0.0287    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.2320    1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381    0.3823   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.9365    0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    0.1854   -1.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -1.9129   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -2.7271   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -1.8919   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    0.1175   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -1.3993    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476   -0.4114   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -1.2907   -1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    0.4654   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    2.0329    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645    2.1121   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.9386    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -1.5393    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554   -0.2079    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.0475    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.7623    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    1.5590    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 14 30  1  0
 14 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Tert-butyl 3-amino-1-methyl-2,3-dioxopropylcarbamate	HMDB

Chemical Formula

C₉H₁₆N₂O₄

Average Molecular Weight

216.2343

Monoisotopic Molecular Weight

216.11100701

IUPAC Name

tert-butyl N-(1-carbamoyl-1-oxopropan-2-yl)carbamate

Traditional Name

tert-butyl N-(1-carbamoyl-1-oxopropan-2-yl)carbamate

CAS Registry Number

146240-19-9

SMILES

CC(NC(=O)OC(C)(C)C)C(=O)C(N)=O

InChI Identifier

InChI=1S/C9H16N2O4/c1-5(6(12)7(10)13)11-8(14)15-9(2,3)4/h5H,1-4H3,(H2,10,13)(H,11,14)

InChI Key

VMETVXNVLXCEFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

Fatty amides

Alternative Parents

Substituents

Fatty amide
Carbamic acid ester
Carboxamide group
Ketone
Carbonic acid derivative
Primary carboxylic acid amide
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038239)

Biofluid or Excreta

Urine (HMDB: HMDB0038239)

Cellular substructure

Extracellular (HMDB: HMDB0038239)
Cytoplasm (HMDB: HMDB0038239)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038239)

Source

Endogenous

Endogenous (HMDB: HMDB0038239)

Animal

Animal (HMDB: HMDB0038239)

Exogenous

Food

Food (HMDB: HMDB0038239)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038239)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038239)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038239)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038239)

Nutrient

Nutrient (HMDB: HMDB0038239)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.04 g/L	ALOGPS
logP	0.15	ALOGPS
logP	0.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13.28	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.54 m³·mol⁻¹	ChemAxon
Polarizability	21.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.607	31661259
DarkChem	[M-H]-	146.894	31661259
DeepCCS	[M+H]+	148.607	30932474
DeepCCS	[M-H]-	146.249	30932474
DeepCCS	[M-2H]-	180.607	30932474
DeepCCS	[M+Na]+	156.098	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.9	32859911
AllCCS	[M+NH4]+	150.3	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	149.1	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	151.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sakacin P	CC(NC(=O)OC(C)(C)C)C(=O)C(N)=O	2252.7	Standard polar	33892256
Sakacin P	CC(NC(=O)OC(C)(C)C)C(=O)C(N)=O	1411.3	Standard non polar	33892256
Sakacin P	CC(NC(=O)OC(C)(C)C)C(=O)C(N)=O	1569.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sakacin P,1TMS,isomer #1	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(N)=O	1732.6	Semi standard non polar	33892256
Sakacin P,1TMS,isomer #1	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(N)=O	1743.8	Standard non polar	33892256
Sakacin P,1TMS,isomer #2	CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N[Si](C)(C)C	1704.2	Semi standard non polar	33892256
Sakacin P,1TMS,isomer #2	CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N[Si](C)(C)C	1833.1	Standard non polar	33892256
Sakacin P,1TMS,isomer #3	CC(C(=O)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1725.9	Semi standard non polar	33892256
Sakacin P,1TMS,isomer #3	CC(C(=O)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1673.8	Standard non polar	33892256
Sakacin P,2TMS,isomer #1	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(=O)N[Si](C)(C)C	1813.5	Semi standard non polar	33892256
Sakacin P,2TMS,isomer #1	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(=O)N[Si](C)(C)C	1845.8	Standard non polar	33892256
Sakacin P,2TMS,isomer #2	CC(=C(O[Si](C)(C)C)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1816.4	Semi standard non polar	33892256
Sakacin P,2TMS,isomer #2	CC(=C(O[Si](C)(C)C)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1756.5	Standard non polar	33892256
Sakacin P,2TMS,isomer #3	CC(C(=O)C(=O)N[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1758.6	Semi standard non polar	33892256
Sakacin P,2TMS,isomer #3	CC(C(=O)C(=O)N[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1793.2	Standard non polar	33892256
Sakacin P,2TMS,isomer #4	CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	1780.2	Semi standard non polar	33892256
Sakacin P,2TMS,isomer #4	CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C	1823.3	Standard non polar	33892256
Sakacin P,3TMS,isomer #1	CC(=C(O[Si](C)(C)C)C(=O)N[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1852.4	Semi standard non polar	33892256
Sakacin P,3TMS,isomer #1	CC(=C(O[Si](C)(C)C)C(=O)N[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1851.9	Standard non polar	33892256
Sakacin P,3TMS,isomer #2	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	1891.7	Semi standard non polar	33892256
Sakacin P,3TMS,isomer #2	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C	1905.3	Standard non polar	33892256
Sakacin P,3TMS,isomer #3	CC(C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1801.8	Semi standard non polar	33892256
Sakacin P,3TMS,isomer #3	CC(C(=O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1865.3	Standard non polar	33892256
Sakacin P,4TMS,isomer #1	CC(=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1904.0	Semi standard non polar	33892256
Sakacin P,4TMS,isomer #1	CC(=C(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C	1962.8	Standard non polar	33892256
Sakacin P,1TBDMS,isomer #1	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(N)=O	1969.3	Semi standard non polar	33892256
Sakacin P,1TBDMS,isomer #1	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(N)=O	1890.3	Standard non polar	33892256
Sakacin P,1TBDMS,isomer #2	CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N[Si](C)(C)C(C)(C)C	1945.6	Semi standard non polar	33892256
Sakacin P,1TBDMS,isomer #2	CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N[Si](C)(C)C(C)(C)C	1992.2	Standard non polar	33892256
Sakacin P,1TBDMS,isomer #3	CC(C(=O)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	1965.3	Semi standard non polar	33892256
Sakacin P,1TBDMS,isomer #3	CC(C(=O)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	1846.9	Standard non polar	33892256
Sakacin P,2TBDMS,isomer #1	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	2246.5	Semi standard non polar	33892256
Sakacin P,2TBDMS,isomer #1	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C	2177.7	Standard non polar	33892256
Sakacin P,2TBDMS,isomer #2	CC(=C(O[Si](C)(C)C(C)(C)C)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	2240.4	Semi standard non polar	33892256
Sakacin P,2TBDMS,isomer #2	CC(=C(O[Si](C)(C)C(C)(C)C)C(N)=O)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	2107.9	Standard non polar	33892256
Sakacin P,2TBDMS,isomer #3	CC(C(=O)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	2205.0	Semi standard non polar	33892256
Sakacin P,2TBDMS,isomer #3	CC(C(=O)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	2131.4	Standard non polar	33892256
Sakacin P,2TBDMS,isomer #4	CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2227.1	Semi standard non polar	33892256
Sakacin P,2TBDMS,isomer #4	CC(NC(=O)OC(C)(C)C)C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2162.1	Standard non polar	33892256
Sakacin P,3TBDMS,isomer #1	CC(=C(O[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	2470.9	Semi standard non polar	33892256
Sakacin P,3TBDMS,isomer #1	CC(=C(O[Si](C)(C)C(C)(C)C)C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	2339.5	Standard non polar	33892256
Sakacin P,3TBDMS,isomer #2	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2526.7	Semi standard non polar	33892256
Sakacin P,3TBDMS,isomer #2	CC(NC(=O)OC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2417.2	Standard non polar	33892256
Sakacin P,3TBDMS,isomer #3	CC(C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	2474.6	Semi standard non polar	33892256
Sakacin P,3TBDMS,isomer #3	CC(C(=O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	2397.8	Standard non polar	33892256
Sakacin P,4TBDMS,isomer #1	CC(=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	2736.6	Semi standard non polar	33892256
Sakacin P,4TBDMS,isomer #1	CC(=C(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C	2649.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sakacin P GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9100000000-e060b33cd886eeae6fe7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sakacin P GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sakacin P GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 10V, Positive-QTOF	splash10-0403-2920000000-6238f2ef1808f8c80b5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 20V, Positive-QTOF	splash10-00mx-9700000000-17297d02f40112258603	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 40V, Positive-QTOF	splash10-0ar1-9400000000-75f7d1977cd16978ef7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 10V, Negative-QTOF	splash10-00r6-3920000000-6f3a00c41aa9843b39c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 20V, Negative-QTOF	splash10-00dl-9500000000-8a6724efba3f96a2e4c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 40V, Negative-QTOF	splash10-00dl-9100000000-3fb6dea8729aa8957ba5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 10V, Negative-QTOF	splash10-01b9-8910000000-b61078e44558429a68a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 20V, Negative-QTOF	splash10-0006-9000000000-3dd633d2340d0f29d339	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 40V, Negative-QTOF	splash10-0006-9000000000-ac9f159b676c68bb9a70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 10V, Positive-QTOF	splash10-02tc-0910000000-8707aab7ba7f56d50c40	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 20V, Positive-QTOF	splash10-0fr6-1900000000-a3e313aa6e03a9670064	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sakacin P 40V, Positive-QTOF	splash10-053v-9000000000-964f48ee7f98cb8a56e3	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017527

KNApSAcK ID

Not Available

Chemspider ID

340095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sakacin

METLIN ID

Not Available

PubChem Compound

383827

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Sakacin P (HMDB0038239)

MOL for HMDB0038239 (Sakacin P)

3D MOL for HMDB0038239 (Sakacin P)

3D SDF for HMDB0038239 (Sakacin P)

3D-SDF for HMDB0038239 (Sakacin P)

PDB for HMDB0038239 (Sakacin P)

3D PDB for HMDB0038239 (Sakacin P)

SMILES for HMDB0038239 (Sakacin P)

INCHI for HMDB0038239 (Sakacin P)

Structure for HMDB0038239 (Sakacin P)

3D Structure for HMDB0038239 (Sakacin P)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra