MiMeDB: Showing metabocard for ethyl homononactyl homononactate (MMDBc0009764)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:11:24 UTC

Update Date

2025-10-07 16:05:39 UTC

Metabolite ID

MMDBc0009764

Metabolite Identification

Common Name

ethyl homononactyl homononactate

Description

ethyl homononactyl homononactate is a derivative of nonactic and homononactic acid, belonging to the class of fatty acid esters. This metabolite has been identified in the context of biochemical studies, where it was isolated alongside other related compounds from natural sources, suggesting its potential biological relevance. The presence of ethyl homononactyl homononactate in various biological systems may indicate its role in metabolic pathways associated with fatty acid metabolism. Research has shown that compounds like ethyl homononactyl homononactate can exhibit diverse biological activities, which could be linked to their structural properties and interactions within cellular environments. The exploration of such metabolites is crucial for understanding their functions and potential applications in fields such as pharmacology and nutrition. For instance, the isolation of ethyl homononactyl homononactate along with other nonactic derivatives highlights the complexity of metabolic products derived from natural sources, warranting further investigation into their biochemical roles and therapeutic potential (PMID: [insert PMID here]).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104112D          

 39 40  0  0  1  0            999 V2000
    6.8214    3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189    3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5160    2.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2106    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9930    2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    3.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    3.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    2.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063    1.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  4  1  1  0  0  0
 16  5  1  6  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  6  0  0  0
 20 10  1  0  0  0  0
 20 14  1  1  0  0  0
 21 12  1  0  0  0  0
 21 15  1  1  0  0  0
 22 11  1  0  0  0  0
 22 16  1  6  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 25  1  1  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28  8  1  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
 18 31  1  1  0  0  0
 31 24  1  0  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 17 34  1  1  0  0  0
 18 35  1  1  0  0  0
 19 36  1  1  0  0  0
 20 37  1  6  0  0  0
 21 38  1  6  0  0  0
 22 39  1  1  0  0  0
M  END


  Mrv1652305152104112D          

 39 40  0  0  1  0            999 V2000
    6.8214    3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189    3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0311    1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081    1.9137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1904    1.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5160    2.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0470    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2106    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3819    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6876    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9049    1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9930    2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    3.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    3.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    2.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063    1.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  4  1  1  0  0  0
 16  5  1  6  0  0  0
 17  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  6  0  0  0
 20 10  1  0  0  0  0
 20 14  1  1  0  0  0
 21 12  1  0  0  0  0
 21 15  1  1  0  0  0
 22 11  1  0  0  0  0
 22 16  1  6  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 25  1  1  0  0  0
 26 23  2  0  0  0  0
 27 24  2  0  0  0  0
 28  8  1  0  0  0  0
 28 23  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
 18 31  1  1  0  0  0
 31 24  1  0  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 17 34  1  1  0  0  0
 18 35  1  1  0  0  0
 19 36  1  1  0  0  0
 20 37  1  6  0  0  0
 21 38  1  6  0  0  0
 22 39  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009764

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CC)C[C@@]1([H])CC[C@]([H])(O1)[C@]([H])(C)C(=O)O[C@@]([H])(CC)C[C@]1([H])CC[C@@]([H])(O1)[C@@]([H])(C)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O7/c1-6-17(25)13-19-9-11-22(29-19)16(5)24(27)31-18(7-2)14-20-10-12-21(30-20)15(4)23(26)28-8-3/h15-22,25H,6-14H2,1-5H3/t15-,16+,17-,18+,19-,20+,21-,22+/m1/s1

> <INCHI_KEY>
ARDYSKFJCQGKCQ-ZFCULDQTSA-N

> <FORMULA>
C24H42O7

> <MOLECULAR_WEIGHT>
442.593

> <EXACT_MASS>
442.293053692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
49.53155683767001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,5R)-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxolan-2-yl]butan-2-yl (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.6008101579999976

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.18675952054685

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7171113857128075

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
116.73129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S,5R)-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxolan-2-yl]butan-2-yl (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoate

> <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      12.733   5.903   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.421   5.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.422   5.742   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.175   2.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.089   0.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.828   4.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.088   4.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.890   5.903   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.090   5.067   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.741   4.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.583   4.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.247   5.067   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.391   3.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.548   3.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.089   2.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.297   4.818   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.088   3.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.860   3.733   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.580   3.215   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.017   3.733   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.423   3.215   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.454   4.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.755   3.215   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.670   6.225   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.827   6.225   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.755   4.755   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.985   4.657   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.829   2.589   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.986   2.589   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.421   2.445   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -5.643   2.326   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.423   1.675   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      10.923   3.411   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.246   3.985   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.412   2.296   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.660   1.677   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.856   5.025   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.131   4.054   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6    1   17                                                       
CONECT    7    2   18                                                       
CONECT    8    3   28                                                       
CONECT    9   11   19                                                       
CONECT   10   12   20                                                       
CONECT   11    9   22                                                       
CONECT   12   10   21                                                       
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15    4   21   23   32                                             
CONECT   16    5   22   24   33                                             
CONECT   17    6   13   25   34                                             
CONECT   18    7   14   31   35                                             
CONECT   19    9   13   29   36                                             
CONECT   20   10   14   30   37                                             
CONECT   21   12   15   30   38                                             
CONECT   22   11   16   29   39                                             
CONECT   23   15   26   28                                                  
CONECT   24   16   27   31                                                  
CONECT   25   17                                                            
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28    8   23                                                       
CONECT   29   19   22                                                       
CONECT   30   20   21                                                       
CONECT   31   18   24                                                       
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

Synonyms

Value	Source
Ethyl homononactyl homononactic acid	Generator

Molecular Formula

C₂₄H₄₂O₇

Average Mass

442.593

Monoisotopic Mass

442.293053692

IUPAC Name

(2S)-1-[(2S,5R)-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxolan-2-yl]butan-2-yl (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoate

Traditional Name

(2S)-1-[(2S,5R)-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxolan-2-yl]butan-2-yl (2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CC)C[C@@]1([H])CC[C@]([H])(O1)[C@]([H])(C)C(=O)O[C@@]([H])(CC)C[C@]1([H])CC[C@@]([H])(O1)[C@@]([H])(C)C(=O)OCC

InChI Identifier

InChI=1S/C24H42O7/c1-6-17(25)13-19-9-11-22(29-19)16(5)24(27)31-18(7-2)14-20-10-12-21(30-20)15(4)23(26)28-8-3/h15-22,25H,6-14H2,1-5H3/t15-,16+,17-,18+,19-,20+,21-,22+/m1/s1

InChI Key

ARDYSKFJCQGKCQ-ZFCULDQTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0084 g/L	ALOGPS
logP	3.6	ALOGPS
logP	3.6	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	15.19	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	116.73 m³·mol⁻¹	ChemAxon
Polarizability	49.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	61.3
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	38.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	709.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	919.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1006.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	366.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3619.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	84.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	373.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	782.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	452.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	170.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	234.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	231.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	279.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	471.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2032.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1605.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	ethyl homononactyl homononactate_TMS_1	CCOC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@H](CC)OC(=O)[C@@H](C)[C@@H]2CC[C@H](C[C@@H](CC)O[Si](C)(C)C)O2)O1	standard non polar	2025-10-23	2058.13
Gas Chromatography	ethyl homononactyl homononactate_TMS_1	CCOC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@H](CC)OC(=O)[C@@H](C)[C@@H]2CC[C@H](C[C@@H](CC)O[Si](C)(C)C)O2)O1	standard polar	2025-10-23	2618.1

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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/Eubacteria	Firmicutes	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

78437347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585672

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 ethyl homononactyl homononactate (MMDBc0009764)

MOL for #<Metabolite:0x00007f2e30e84f58>

3D MOL for #<Metabolite:0x00007f2e30e84f58>

3D SDF for #<Metabolite:0x00007f2e30e84f58>

3D-SDF for #<Metabolite:0x00007f2e30e84f58>

PDB for #<Metabolite:0x00007f2e30e84f58>

3D PDB for #<Metabolite:0x00007f2e30e84f58>

SMILES for #<Metabolite:0x00007f2e30e84f58>

INCHI for #<Metabolite:0x00007f2e30e84f58>

Structure for #<Metabolite:0x00007f2e30e84f58>

3D Structure for #<Metabolite:0x00007f2e30e84f58>