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Showing metabocard for trans- and cis-1-Methoxy-1-decene (HMDB0032379)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:29 UTC
Update Date2023-02-21 17:22:00 UTC
HMDB IDHMDB0032379
Secondary Accession Numbers
  • HMDB32379
Metabolite Identification
Common Nametrans- and cis-1-Methoxy-1-decene
Descriptiontrans- and cis-1-Methoxy-1-decene, also known as (1E)-1-dodecenyl methyl ether or ether, 1-dodecenyl methyl, belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. Based on a literature review very few articles have been published on trans- and cis-1-Methoxy-1-decene.
Structure
Data?1677000120
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032379 (trans- and cis-1-Methoxy-1-decene)

  Mrv0541 05061306292D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   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
    4.4270    2.5559    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
    5.8559    2.5559    0.0000 C   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
    7.2849    2.5559    0.0000 C   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
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032379 (trans- and cis-1-Methoxy-1-decene)

HMDB0032379
     RDKit          3D
trans- and cis-1-Methoxy-1-decene
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.0296    1.2338   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -0.0460   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.1114   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.3913    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -1.5302   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -0.3903    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -0.5096    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    0.6653    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    0.7037    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -0.2033    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -0.1598    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427    0.8298   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    2.0888   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    1.1540   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    1.4099   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -0.9215   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -0.0438    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.0856   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    0.7926   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -2.2289   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.4068    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -2.5147    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -1.4902   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.5587    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -0.4140    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -1.4832    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -0.4085   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    0.5796    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    1.5829    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028    1.5201    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -1.0519   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    0.7954   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    1.8554   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790    0.6213   -1.7006 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
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  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  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END
Download

3D SDF for HMDB0032379 (trans- and cis-1-Methoxy-1-decene)

  Mrv0541 05061306292D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   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
    4.4270    2.5559    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
    5.8559    2.5559    0.0000 C   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
    7.2849    2.5559    0.0000 C   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
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032379

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11-12-2/h10-11H,3-9H2,1-2H3/b11-10+

> <INCHI_KEY>
OVQHJRCXRNGXRJ-ZHACJKMWSA-N

> <FORMULA>
C11H22O

> <MOLECULAR_WEIGHT>
170.2918

> <EXACT_MASS>
170.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.869238352056787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-methoxydec-1-ene

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.127839484666667

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.703727453314711

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
54.5852

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-methoxydec-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032379 (trans- and cis-1-Methoxy-1-decene)

HMDB0032379
     RDKit          3D
trans- and cis-1-Methoxy-1-decene
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.0296    1.2338   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -0.0460   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -0.1114   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.3913    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -1.5302   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -0.3903    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -0.5096    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    0.6653    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    0.7037    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063   -0.2033    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -0.1598    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427    0.8298   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    2.0888   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    1.1540   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    1.4099   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -0.9215   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -0.0438    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -0.0856   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    0.7926   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -2.2289   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.4068    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -2.5147    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -1.4902   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.5587    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -0.4140    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -1.4832    0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -0.4085   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    0.5796    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359    1.5829    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028    1.5201    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -1.0519   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516    0.7954   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    1.8554   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6790    0.6213   -1.7006 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
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  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  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END
Download

PDB for HMDB0032379 (trans- and cis-1-Methoxy-1-decene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.933   4.771   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    2   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0032379 (trans- and cis-1-Methoxy-1-decene)

COMPND    HMDB0032379
HETATM    1  C1  UNL     1       5.030   1.234  -0.845  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.479  -0.046  -0.259  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.989  -0.111  -0.505  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.439  -1.391   0.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.960  -1.530  -0.123  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.215  -0.390   0.527  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.283  -0.510   0.334  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.916   0.665   1.016  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.374   0.704   0.924  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.106  -0.203   0.301  1.00  0.00           C  
HETATM   11  O1  UNL     1      -5.491  -0.160   0.218  1.00  0.00           O  
HETATM   12  C11 UNL     1      -6.043   0.830  -0.654  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.388   2.089  -0.561  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.002   1.154  -1.949  1.00  0.00           H  
HETATM   15  H3  UNL     1       6.052   1.410  -0.494  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.975  -0.922  -0.732  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.630  -0.044   0.834  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.852  -0.086  -1.614  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.542   0.793  -0.091  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.986  -2.229  -0.398  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.690  -1.407   1.157  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.656  -2.515   0.271  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.750  -1.490  -1.224  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.520   0.559   0.052  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.392  -0.414   1.622  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.654  -1.483   0.695  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.474  -0.408  -0.753  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.654   0.580   2.109  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.436   1.583   0.601  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.903   1.520   1.390  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.621  -1.052  -0.189  1.00  0.00           H  
HETATM   32  H20 UNL     1      -7.152   0.795  -0.661  1.00  0.00           H  
HETATM   33  H21 UNL     1      -5.762   1.855  -0.332  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.679   0.621  -1.701  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   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12
CONECT   12   32   33   34
END
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SMILES for HMDB0032379 (trans- and cis-1-Methoxy-1-decene)

CCCCCCCC\C=C\OC
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INCHI for HMDB0032379 (trans- and cis-1-Methoxy-1-decene)

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11-12-2/h10-11H,3-9H2,1-2H3/b11-10+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1E)-1-Dodecenyl methyl etherHMDB
Ether, 1-dodecenyl methylHMDB
Chemical FormulaC11H22O
Average Molecular Weight170.2918
Monoisotopic Molecular Weight170.167065326
IUPAC Name(1E)-1-methoxydec-1-ene
Traditional Name(1E)-1-methoxydec-1-ene
CAS Registry Number79930-37-3
SMILES
CCCCCCCC\C=C\OC
InChI Identifier
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11-12-2/h10-11H,3-9H2,1-2H3/b11-10+
InChI KeyOVQHJRCXRNGXRJ-ZHACJKMWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassNot Available
Direct ParentOrganooxygen compounds
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point213.00 to 215.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility13.78 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.606 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009798
KNApSAcK IDNot Available
Chemspider ID4896417
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6365701
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .