MiMeDB: Showing metabocard for 6-O-acetylmalyngamide 2 (MMDBc0023206)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 13:14:00 UTC

Update Date

2022-08-31 06:48:27 UTC

Metabolite ID

MMDBc0023206

Metabolite Identification

Common Name

6-O-acetylmalyngamide 2

Description

6-O-acetylmalyngamide 2 belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. 6-O-acetylmalyngamide 2 is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152115142D          

 43 43  0  0  1  0            999 V2000
   10.0813    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8536    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2553   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0223    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2417    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8324    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5919    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2923    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6426    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1320    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4822    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1827    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0435    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0730    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3430   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5835    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6131    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9421    1.6954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5034    1.6954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7734    0.2923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9928    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4232    0.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6932    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9633    0.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3430    2.0073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5329   -0.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1236    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3135   -0.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2628    1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1531    2.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2575   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2122    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7734    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5624   -0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5624    2.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329    1.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6721    0.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9633    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5034   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8831    1.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19  2  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  1  0  0  0  0
 25 20  1  1  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27  3  1  6  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  4  0  0  0
 29 24  2  0  0  0  0
 30 19  2  0  0  0  0
 23 31  1  6  0  0  0
 32 24  1  0  0  0  0
 33 26  2  0  0  0  0
 27 34  1  1  0  0  0
 35  4  1  0  0  0  0
 21 35  1  1  0  0  0
 36 19  1  0  0  0  0
 22 36  1  1  0  0  0
 37  9  1  0  0  0  0
 38 11  1  0  0  0  0
 39 17  1  0  0  0  0
 21 40  1  1  0  0  0
 22 41  1  6  0  0  0
 23 42  1  1  0  0  0
 25 43  1  6  0  0  0
M  END


  Mrv1652305152115142D          

 43 43  0  0  1  0            999 V2000
   10.0813    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8536    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2553   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0223    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2417    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8324    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5919    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2923    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6426    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1320    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4822    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1827    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0435    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0730    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3430   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5835    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6131    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9421    1.6954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5034    1.6954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.7734    0.2923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9928    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4232    0.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6932    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9633    0.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3430    2.0073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5329   -0.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1236    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3135   -0.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2628    1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1531    2.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2575   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2122    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7734    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5624   -0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5624    2.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329    1.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6721    0.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9633    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5034   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8831    1.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19  2  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  1  0  0  0  0
 25 20  1  1  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27  3  1  6  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  4  0  0  0
 29 24  2  0  0  0  0
 30 19  2  0  0  0  0
 23 31  1  6  0  0  0
 32 24  1  0  0  0  0
 33 26  2  0  0  0  0
 27 34  1  1  0  0  0
 35  4  1  0  0  0  0
 21 35  1  1  0  0  0
 36 19  1  0  0  0  0
 22 36  1  1  0  0  0
 37  9  1  0  0  0  0
 38 11  1  0  0  0  0
 39 17  1  0  0  0  0
 21 40  1  1  0  0  0
 22 41  1  6  0  0  0
 23 42  1  1  0  0  0
 25 43  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0023206

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(Cl)=C(CN=C(O)CC\C([H])=C(/[H])C[C@]([H])(CCCCCCC)OC)[C@@]1([H])C(=O)[C@]([H])(C[C@]([H])(O)[C@@]1(C)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44ClNO7/c1-5-6-7-8-10-13-21(35-4)14-11-9-12-15-24(32)29-18-20(17-28)25-26(33)22(36-19(2)30)16-23(31)27(25,3)34/h9,11,17,21-23,25,31,34H,5-8,10,12-16,18H2,1-4H3,(H,29,32)/b11-9+,20-17-/t21-,22-,23-,25-,27+/m0/s1

> <INCHI_KEY>
YOGYBVYVKDQUPM-SPVVEVPUSA-N

> <FORMULA>
C27H44ClNO7

> <MOLECULAR_WEIGHT>
530.1

> <EXACT_MASS>
529.2806305

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.03535383140388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,7S)-N-[(2E)-2-[(1R,2S,3S,5S)-5-(acetyloxy)-2,3-dihydroxy-2-methyl-6-oxocyclohexyl]-3-chloroprop-2-en-1-yl]-7-methoxytetradec-4-enimidic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.940522756999998

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.462087281429945

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.658204405681479

> <JCHEM_PKA_STRONGEST_BASIC>
3.578167013990176

> <JCHEM_POLAR_SURFACE_AREA>
125.65000000000002

> <JCHEM_REFRACTIVITY>
140.83880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,7S)-N-[(2E)-2-[(1R,2S,3S,5S)-5-(acetyloxy)-2,3-dihydroxy-2-methyl-6-oxocyclohexyl]-3-chloroprop-2-en-1-yl]-7-methoxytetradec-4-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      18.818   5.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      44.527   6.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.677  -0.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.908   4.911   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.331   5.784   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.851   4.911   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.859   3.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.421   1.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.372   4.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.412   2.292   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.933   1.419   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.380   2.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.900   2.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.941   0.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.014   2.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.470   2.292   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.974  -0.328   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.023   4.911   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.478   1.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.892   3.165   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.006   3.165   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.510   0.546   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.453   0.546   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.990   1.419   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.494   2.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.998   0.255   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      37.974   3.747   0.000  0.00  0.00          Cl+0
HETATM   29  N   UNK     0      36.461  -0.619   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      45.031   3.747   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      43.519  -0.619   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      35.957   2.001   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      39.486   4.038   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      41.547  -1.184   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      28.396   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      42.510   4.620   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      30.916  -0.328   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      30.916   3.747   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      36.461   3.456   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      27.388   1.710   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      40.998   4.329   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      42.006  -0.910   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      38.982   2.583   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   19                                                            
CONECT    3   27                                                            
CONECT    4   35                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9   11   12   37                                                  
CONECT   10    8   13                                                       
CONECT   11    9   14   38                                                  
CONECT   12    9   15                                                       
CONECT   13   10   21                                                       
CONECT   14   11   21                                                       
CONECT   15   12   24                                                       
CONECT   16   22   23                                                       
CONECT   17   20   28   39                                                  
CONECT   18   20   29                                                       
CONECT   19    2   30   36                                                  
CONECT   20   17   18   25                                                  
CONECT   21   13   14   35   40                                             
CONECT   22   16   26   36   41                                             
CONECT   23   16   27   31   42                                             
CONECT   24   15   29   32                                                  
CONECT   25   20   26   27   43                                             
CONECT   26   22   25   33                                                  
CONECT   27    3   23   25   34                                             
CONECT   28   17                                                            
CONECT   29   18   24                                                       
CONECT   30   19                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35    4   21                                                       
CONECT   36   19   22                                                       
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   17                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   25                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₄₄ClNO₇

Average Mass

530.1

Monoisotopic Mass

529.2806305

IUPAC Name

(4E,7S)-N-[(2E)-2-[(1R,2S,3S,5S)-5-(acetyloxy)-2,3-dihydroxy-2-methyl-6-oxocyclohexyl]-3-chloroprop-2-en-1-yl]-7-methoxytetradec-4-enimidic acid

Traditional Name

(4E,7S)-N-[(2E)-2-[(1R,2S,3S,5S)-5-(acetyloxy)-2,3-dihydroxy-2-methyl-6-oxocyclohexyl]-3-chloroprop-2-en-1-yl]-7-methoxytetradec-4-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(Cl)=C(CN=C(O)CC\C([H])=C(/[H])C[C@]([H])(CCCCCCC)OC)[C@@]1([H])C(=O)[C@]([H])(C[C@]([H])(O)[C@@]1(C)O)OC(C)=O

InChI Identifier

InChI=1S/C27H44ClNO7/c1-5-6-7-8-10-13-21(35-4)14-11-9-12-15-24(32)29-18-20(17-28)25-26(33)22(36-19(2)30)16-23(31)27(25,3)34/h9,11,17,21-23,25,31,34H,5-8,10,12-16,18H2,1-4H3,(H,29,32)/b11-9+,20-17-/t21-,22-,23-,25-,27+/m0/s1

InChI Key

YOGYBVYVKDQUPM-SPVVEVPUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Alpha-acyloxy ketone
Fatty acyl
N-acyl-amine
Fatty amide
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxamide group
1,2-diol
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	4.53	ALOGPS
logP	3.94	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.66	ChemAxon
pKa (Strongest Basic)	3.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.65 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	140.84 m³·mol⁻¹	ChemAxon
Polarizability	57.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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 (TMS_2_5) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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

Not Available

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	Cyanobacteria	1	Human feces	Metabolic reconstruction

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

63002543

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590547

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 6-O-acetylmalyngamide 2 (MMDBc0023206)

MOL for #<Metabolite:0x00007f46ee86b8c0>

3D MOL for #<Metabolite:0x00007f46ee86b8c0>

3D SDF for #<Metabolite:0x00007f46ee86b8c0>

3D-SDF for #<Metabolite:0x00007f46ee86b8c0>

PDB for #<Metabolite:0x00007f46ee86b8c0>

3D PDB for #<Metabolite:0x00007f46ee86b8c0>

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INCHI for #<Metabolite:0x00007f46ee86b8c0>

Structure for #<Metabolite:0x00007f46ee86b8c0>

3D Structure for #<Metabolite:0x00007f46ee86b8c0>