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Showing metabocard for 6-Undecanone (HMDB0030943)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:58 UTC
Update Date2023-02-21 17:19:47 UTC
HMDB IDHMDB0030943
Secondary Accession Numbers
  • HMDB30943
Metabolite Identification
Common Name6-Undecanone
Description6-Undecanone, also known as amyl ketone or (C11) ketones, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 6-undecanone is considered to be an oxygenated hydrocarbon. Based on a literature review very few articles have been published on 6-Undecanone.
Structure
Data?1676999987
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030943 (6-Undecanone)

  Mrv0541 05061305372D          

 12 11  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0030943 (6-Undecanone)

HMDB0030943
     RDKit          3D
6-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.2892    0.0300   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.8839    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -0.4059   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.9675    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    1.4355   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.5878    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -0.2920    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    0.8076    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.1712    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.0127    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -0.2041   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -0.0629   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    0.8462    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.5319   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    0.4055   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.8964    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -1.9248   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.1634    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -0.4746   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    1.0311    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    1.6890   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    1.4407   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    2.5069    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    1.8311    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.7032   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.1944    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -0.1419    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.8001    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.9819    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.5764   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -1.1895   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    1.0202   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089   -0.6023   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -0.3883   -1.9859 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  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
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END
Download

3D SDF for HMDB0030943 (6-Undecanone)

  Mrv0541 05061305372D          

 12 11  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030943

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
ZPQAKYPOZRXKFA-UHFFFAOYSA-N

> <FORMULA>
C11H22O

> <MOLECULAR_WEIGHT>
170.2918

> <EXACT_MASS>
170.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.465598510703874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecan-6-one

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.174763492333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983242073312

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.0546

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-undecanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030943 (6-Undecanone)

HMDB0030943
     RDKit          3D
6-Undecanone
 34 33  0  0  0  0  0  0  0  0999 V2000
    5.2892    0.0300   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.8839    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -0.4059   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.9675    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    1.4355   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.5878    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -0.2920    1.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    0.8076    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.1712    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -0.0127    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -0.2041   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -0.0629   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    0.8462    0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.5319   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    0.4055   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.8964    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242   -1.9248   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.1634    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -0.4746   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    1.0311    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    1.6890   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    1.4407   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    2.5069    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931    1.8311    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.7032   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -1.1944    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -0.1419    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.8001    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.9819    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.5764   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771   -1.1895   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981    1.0202   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089   -0.6023   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5240   -0.3883   -1.9859 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  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
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
M  END
Download

PDB for HMDB0030943 (6-Undecanone)

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      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.383   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.049   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.715   2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.715   1.127   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0030943 (6-Undecanone)

COMPND    HMDB0030943
HETATM    1  C1  UNL     1       5.289   0.030  -0.514  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.249  -0.884   0.099  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.843  -0.406  -0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.582   0.967   0.276  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.196   1.435  -0.060  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.178   0.588   0.577  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.487  -0.292   1.336  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.275   0.808   0.290  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.125  -0.171   1.046  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.603  -0.013   0.815  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.906  -0.204  -0.631  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.389  -0.063  -0.934  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.571   0.846   0.172  1.00  0.00           H  
HETATM   14  H2  UNL     1       6.218  -0.532  -0.754  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.858   0.406  -1.474  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.334  -0.896   1.204  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.324  -1.925  -0.254  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.166  -1.163   0.164  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.757  -0.475  -1.349  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.710   1.031   1.396  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.338   1.689  -0.113  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.059   1.441  -1.179  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.081   2.507   0.229  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.593   1.831   0.573  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.421   0.703  -0.812  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.830  -1.194   0.674  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.879  -0.142   2.121  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.104  -0.800   1.421  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.916   0.982   1.197  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.391   0.576  -1.228  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.577  -1.189  -0.956  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.698   1.020  -0.904  1.00  0.00           H  
HETATM   33  H21 UNL     1      -6.009  -0.602  -0.212  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.524  -0.388  -1.986  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    7    8
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   32   33   34
END
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SMILES for HMDB0030943 (6-Undecanone)

CCCCCC(=O)CCCCC
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INCHI for HMDB0030943 (6-Undecanone)

InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(C11) KetonesHMDB
6-OxoundecaneHMDB
Amyl ketoneHMDB
Di-N-amyl ketoneHMDB
Diamyl ketoneHMDB
Dipentyl ketoneHMDB
Ketones, C11HMDB
Pentyl ketoneHMDB
Undecan-6-oneHMDB
Undecanone-(6)HMDB
Chemical FormulaC11H22O
Average Molecular Weight170.2918
Monoisotopic Molecular Weight170.167065326
IUPAC Nameundecan-6-one
Traditional Name6-undecanone
CAS Registry Number927-49-1
SMILES
CCCCCC(=O)CCCCC
InChI Identifier
InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3
InChI KeyZPQAKYPOZRXKFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point14 - 15 °CNot Available
Boiling Point228.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.05 mg/mL at 25 °CNot Available
LogP4.034 (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 IDFDB002919
KNApSAcK IDC00054020
Chemspider ID12972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Undecanone
METLIN IDNot Available
PubChem Compound13561
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1108661
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .