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Showing metabocard for (2S)-2-Ethylhexyl acetate (HMDB0061805)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:55 UTC
Update Date2023-02-21 17:30:28 UTC
HMDB IDHMDB0061805
Secondary Accession Numbers
  • HMDB61805
Metabolite Identification
Common Name(2S)-2-Ethylhexyl acetate
Description(2S)-2-Ethylhexyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group) (2S)-2-Ethylhexyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

  Mrv0541 10081412302D          

 13 12  0  0  1  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  1  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
Download

3D MOL for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

HMDB0061805
     RDKit          3D
(2S)-2-Ethylhexyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.7715    0.6484   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.2701    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    1.2322    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.2016    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.3250    0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7417   -1.7872    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -2.4930   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    0.3455   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    0.3022   -0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.8301   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    0.7945   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    1.3664    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    1.2061   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.3892    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.6859   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    2.3489    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.8101    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    1.7349   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.7317    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -0.7644    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.6793    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.1283    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.9761    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.2692    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -2.5531   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -3.5675   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -2.1526   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    1.4361   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -0.1356   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    1.6644    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    0.8721   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.1143    0.0754 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  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

3D SDF for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

  Mrv0541 10081412302D          

 13 12  0  0  1  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  1  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0061805

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](CC)(CCCC)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1

> <INCHI_KEY>
WOYWLLHHWAMFCB-JTQLQIEISA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.20142875195884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-ethylhexyl acetate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
2.945126177666666

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.994418800393462

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.56100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-ethylhexyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

HMDB0061805
     RDKit          3D
(2S)-2-Ethylhexyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
    3.7715    0.6484   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.2701    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    1.2322    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949   -0.2016    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.3250    0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7417   -1.7872    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -2.4930   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    0.3455   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1945    0.3022   -0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.8301   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    0.7945   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    1.3664    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7060    1.2061   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.3892    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.6859   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    2.3489    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.8101    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    1.7349   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.7317    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -0.7644    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.6793    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    0.1283    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.9761    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -2.2692    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -2.5531   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -3.5675   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -2.1526   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    1.4361   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -0.1356   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    1.6644    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    0.8721   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -0.1143    0.0754 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  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
M  END
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PDB for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.055  -0.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.389  -1.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0      -2.723  -2.461   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    6                                                       
CONECT    5    2   10                                                       
CONECT    6    4    7                                                       
CONECT    7    6   10                                                       
CONECT    8   10   12                                                       
CONECT    9    3   11   12                                                  
CONECT   10    5    7    8   13                                             
CONECT   11    9                                                            
CONECT   12    8    9                                                       
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

COMPND    HMDB0061805
HETATM    1  C1  UNL     1       3.772   0.648  -0.096  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.072   1.270   1.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.560   1.232   0.915  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.095  -0.202   0.790  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.401  -0.325   0.630  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.742  -1.787   0.521  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.111  -2.493  -0.626  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.821   0.346  -0.620  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.195   0.302  -0.898  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.174   0.830  -0.073  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.612   0.795  -0.347  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.748   1.366   0.971  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.706   1.206  -0.343  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.074  -0.389   0.162  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.123   0.686  -0.995  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.368   2.349   1.136  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.354   0.810   2.028  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.347   1.735  -0.043  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.130   1.732   1.800  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.675  -0.764   0.055  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.329  -0.679   1.787  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.820   0.128   1.556  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.829  -1.976   0.536  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.335  -2.269   1.457  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.983  -2.553  -0.601  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.465  -3.568  -0.580  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.449  -2.153  -1.624  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.533   1.436  -0.683  1.00  0.00           H  
HETATM   29  H17 UNL     1      -0.302  -0.136  -1.472  1.00  0.00           H  
HETATM   30  H18 UNL     1      -5.082   1.664   0.159  1.00  0.00           H  
HETATM   31  H19 UNL     1      -4.862   0.872  -1.427  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.109  -0.114   0.075  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    8   22
CONECT    6    7   23   24
CONECT    7   25   26   27
CONECT    8    9   28   29
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   30   31   32
END
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SMILES for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

[H][C@](CC)(CCCC)COC(C)=O
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INCHI for HMDB0061805 ((2S)-2-Ethylhexyl acetate)

InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1
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Synonyms
ValueSource
(2S)-2-Ethylhexyl acetic acidGenerator
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Name(2S)-2-ethylhexyl acetate
Traditional Name(2S)-2-ethylhexyl acetate
CAS Registry NumberNot Available
SMILES
[H][C@](CC)(CCCC)COC(C)=O
InChI Identifier
InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1
InChI KeyWOYWLLHHWAMFCB-JTQLQIEISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10654786
PDB IDNot Available
ChEBI ID88553
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available