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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:50:54 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038527

Secondary Accession Numbers

HMDB38527

Metabolite Identification

Common Name

5-(12-Heptadecenyl)-1,3-benzenediol

Description

5-(12-Heptadecenyl)-1,3-benzenediol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-(12-Heptadecenyl)-1,3-benzenediol has been detected, but not quantified in, several different foods, such as mangos (Mangifera indica), quinoas (Chenopodium quinoa), rice (Oryza sativa), oriental wheats (Triticum turanicum), and sorghums (Sorghum bicolor). This could make 5-(12-heptadecenyl)-1,3-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(12-Heptadecenyl)-1,3-benzenediol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038527
     RDKit          3D
5-(12-Heptadecenyl)-1,3-benzenediol
 63 63  0  0  0  0  0  0  0  0999 V2000
    8.4198    0.8723   -1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    0.4893   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117   -0.1686    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485   -0.6453    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.6367    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -1.4337   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -0.3868   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -0.4183   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.5651   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.2630    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    1.2309    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    1.2266   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.1987    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.8472    1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    0.4571    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549    0.3467    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -1.0381    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420   -1.0903    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -1.4604   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9797   -1.8696   -2.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3078   -1.1849   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -0.8204    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573   -0.4937    0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2698   -0.7707    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2593   -0.9996   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9692   -1.7153   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122   -2.1096   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1808   -1.2259   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3448   -0.4829    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310302D          

 25 25  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038527

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\CCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,18-20,24-25H,2-5,8-17H2,1H3/b7-6+

> <INCHI_KEY>
HUHFXXDYKXJMCS-VOTSOKGWSA-N

> <FORMULA>
C23H38O2

> <MOLECULAR_WEIGHT>
346.5466

> <EXACT_MASS>
346.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
45.65259976650783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(11E)-heptadec-11-en-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
8.74

> <JCHEM_LOGP>
8.630713545333334

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
109.79359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(11E)-heptadec-11-en-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038527
     RDKit          3D
5-(12-Heptadecenyl)-1,3-benzenediol
 63 63  0  0  0  0  0  0  0  0999 V2000
    8.4198    0.8723   -1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    0.4893   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117   -0.1686    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485   -0.6453    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.6367    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -1.4337   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -0.3868   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -0.4183   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.5651   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.2630    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    1.2309    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4005    1.8472    1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    0.4571    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549    0.3467    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -1.0381    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420   -1.0903    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -1.4604   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0803   -1.5005   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797   -1.8696   -2.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3078   -1.1849   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -0.8204    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6103    2.2875    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    1.0316    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    0.1844   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    1.5425   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    2.2656   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    3.1965    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    2.5764    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752    1.8874    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    0.3397    3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -0.2713    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109    1.0467    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    0.6280    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -1.7484    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923   -1.2188    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -1.7153   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122   -2.1096   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1808   -1.2259   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9004    0.5042    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448   -0.4829    2.0149 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 25 63  1  0
M  END

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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   21                                                       
CONECT   18   21   22                                                       
CONECT   19   21   23                                                       
CONECT   20   22   23                                                       
CONECT   21   17   18   19                                                  
CONECT   22   18   20   24                                                  
CONECT   23   19   20   25                                                  
CONECT   24   22                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0038527
HETATM    1  C1  UNL     1       8.420   0.872  -1.952  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.158   0.489  -1.146  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.512  -0.169   0.103  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.548  -0.645   1.086  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.529  -1.637   0.801  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.405  -1.434  -0.068  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.963  -0.387  -0.728  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.745  -0.418  -1.593  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.701   0.565  -1.107  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.264   0.263   0.288  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.220   1.231   0.814  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.033   1.227  -0.018  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.019   2.199   0.539  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.401   1.847   1.947  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.014   0.457   2.026  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.255   0.347   1.184  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.822  -1.038   1.294  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.042  -1.090   0.444  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.922  -1.460  -0.875  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.080  -1.500  -1.645  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.980  -1.870  -2.971  1.00  0.00           O  
HETATM   22  C21 UNL     1      -8.308  -1.185  -1.125  1.00  0.00           C  
HETATM   23  C22 UNL     1      -8.409  -0.820   0.183  1.00  0.00           C  
HETATM   24  O2  UNL     1      -9.657  -0.494   0.734  1.00  0.00           O  
HETATM   25  C23 UNL     1      -7.270  -0.771   0.980  1.00  0.00           C  
HETATM   26  H1  UNL     1       9.090   1.383  -1.221  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.947  -0.015  -2.313  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.158   1.506  -2.800  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.642   1.479  -1.011  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.557  -0.080  -1.865  1.00  0.00           H  
HETATM   31  H6  UNL     1       8.259  -1.000  -0.171  1.00  0.00           H  
HETATM   32  H7  UNL     1       8.223   0.534   0.672  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.051   0.237   1.633  1.00  0.00           H  
HETATM   34  H9  UNL     1       7.166  -1.069   1.958  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.089  -1.947   1.824  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.085  -2.623   0.553  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.760  -2.346  -0.229  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.506   0.535  -0.598  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.067  -0.180  -2.625  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.277  -1.414  -1.617  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.837   0.606  -1.799  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.171   1.580  -1.148  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.114   0.264   0.976  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.792  -0.747   0.317  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.610   2.287   0.783  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.022   1.032   1.884  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.451   0.184  -0.017  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.792   1.543  -1.060  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.909   2.266  -0.128  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.494   3.197   0.560  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.160   2.576   2.353  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.575   1.887   2.672  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.322   0.340   3.106  1.00  0.00           H  
HETATM   54  H29 UNL     1      -2.235  -0.271   1.797  1.00  0.00           H  
HETATM   55  H30 UNL     1      -5.011   1.047   1.615  1.00  0.00           H  
HETATM   56  H31 UNL     1      -4.090   0.628   0.141  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.039  -1.748   0.956  1.00  0.00           H  
HETATM   58  H33 UNL     1      -5.092  -1.219   2.362  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.969  -1.715  -1.316  1.00  0.00           H  
HETATM   60  H35 UNL     1      -6.112  -2.110  -3.402  1.00  0.00           H  
HETATM   61  H36 UNL     1      -9.181  -1.226  -1.746  1.00  0.00           H  
HETATM   62  H37 UNL     1      -9.900   0.504   0.657  1.00  0.00           H  
HETATM   63  H38 UNL     1      -7.345  -0.483   2.015  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   19   25
CONECT   19   20   59
CONECT   20   21   22   22
CONECT   21   60
CONECT   22   23   61
CONECT   23   24   25   25
CONECT   24   62
CONECT   25   63
END

HMDB0038527
     RDKit          3D
5-(12-Heptadecenyl)-1,3-benzenediol
 63 63  0  0  0  0  0  0  0  0999 V2000
    8.4198    0.8723   -1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1579    0.4893   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117   -0.1686    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485   -0.6453    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.6367    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -1.4337   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -0.3868   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -0.4183   -1.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.5651   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    0.2630    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    1.2309    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331    1.2266   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    2.1987    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005    1.8472    1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144    0.4571    2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549    0.3467    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -1.0381    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0420   -1.0903    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9223   -1.4604   -0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0803   -1.5005   -1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797   -1.8696   -2.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3078   -1.1849   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -0.8204    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573   -0.4937    0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2698   -0.7707    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    1.3833   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472   -0.0148   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    1.5056   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6415    1.4790   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572   -0.0800   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593   -0.9996   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233    0.5342    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    0.2373    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -1.0693    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890   -1.9466    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -2.6232    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -2.3458   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    0.5347   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -0.1800   -2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765   -1.4143   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    0.6056   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    1.5797   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    0.2645    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.7472    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    2.2875    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    1.0316    1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    0.1844   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    1.5425   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087    2.2656   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    3.1965    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    2.5764    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752    1.8874    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    0.3397    3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -0.2713    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109    1.0467    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    0.6280    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385   -1.7484    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923   -1.2188    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -1.7153   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1122   -2.1096   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1808   -1.2259   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9004    0.5042    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448   -0.4829    2.0149 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 19 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 25 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(12-Heptadecenyl)-1,3-benzenediol, 9ci	HMDB
5-(12-Heptadecenyl)resorcinol	HMDB
5-(Heptadec-12-enyl)resorcinol	HMDB
5-[(12Z)-Heptadec-12-en-1-yl]benzene-1,3-diol	HMDB

Chemical Formula

C₂₃H₃₈O₂

Average Molecular Weight

346.5466

Monoisotopic Molecular Weight

346.28718046

IUPAC Name

5-[(11E)-heptadec-11-en-1-yl]benzene-1,3-diol

Traditional Name

5-[(11E)-heptadec-11-en-1-yl]benzene-1,3-diol

CAS Registry Number

103462-06-2

SMILES

CCCCC\C=C\CCCCCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,18-20,24-25H,2-5,8-17H2,1H3/b7-6+

InChI Key

HUHFXXDYKXJMCS-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038527)
Cell membrane (HMDB: HMDB0038527)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038527)

Source

Exogenous

Exogenous (HMDB: HMDB0038527)

Food

Food (HMDB: HMDB0038527)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Fruit

Tropical fruit

Mango (FooDB: FOOD00106)

Fruits (FooDB: FOOD00871)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Endogenous

Plant

Plant (HMDB: HMDB0038527)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038527)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00033 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	8.74	ALOGPS
logP	8.63	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	109.79 m³·mol⁻¹	ChemAxon
Polarizability	45.65 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	192.988	31661259
DarkChem	[M-H]-	195.882	31661259
DeepCCS	[M+H]+	200.27	30932474
DeepCCS	[M-H]-	197.912	30932474
DeepCCS	[M-2H]-	230.866	30932474
DeepCCS	[M+Na]+	206.555	30932474
AllCCS	[M+H]+	196.5	32859911
AllCCS	[M+H-H2O]+	193.8	32859911
AllCCS	[M+NH4]+	199.0	32859911
AllCCS	[M+Na]+	199.7	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	198.8	32859911
AllCCS	[M+HCOO]-	201.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	11.31 minutes	32390414
Predicted by Siyang on May 30, 2022	26.3607 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3379.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	697.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	285.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	377.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	728.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1366.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	941.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2531.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	782.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2208.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	906.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	593.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	599.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	524.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(12-Heptadecenyl)-1,3-benzenediol	CCCCC\C=C\CCCCCCCCCCC1=CC(O)=CC(O)=C1	3740.8	Standard polar	33892256
5-(12-Heptadecenyl)-1,3-benzenediol	CCCCC\C=C\CCCCCCCCCCC1=CC(O)=CC(O)=C1	2903.6	Standard non polar	33892256
5-(12-Heptadecenyl)-1,3-benzenediol	CCCCC\C=C\CCCCCCCCCCC1=CC(O)=CC(O)=C1	3022.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(12-Heptadecenyl)-1,3-benzenediol,1TMS,isomer #1	CCCCC/C=C/CCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	2961.8	Semi standard non polar	33892256
5-(12-Heptadecenyl)-1,3-benzenediol,2TMS,isomer #1	CCCCC/C=C/CCCCCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2878.9	Semi standard non polar	33892256
5-(12-Heptadecenyl)-1,3-benzenediol,1TBDMS,isomer #1	CCCCC/C=C/CCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3200.8	Semi standard non polar	33892256
5-(12-Heptadecenyl)-1,3-benzenediol,2TBDMS,isomer #1	CCCCC/C=C/CCCCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3329.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-06y9-3930000000-5af624cec07a20d71cdc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive	splash10-004i-8944500000-91cb08d08daed5062f86	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-0002-0119000000-493565038d14dad4f077	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-007t-5793000000-c20667146e001283516e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-006x-8591000000-b1c5114428de9d3bba5c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 10V, Negative-QTOF	splash10-0002-0009000000-358d4d2b99f49ddeee61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 20V, Negative-QTOF	splash10-0002-0009000000-367bae3df69dc975a13d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 40V, Negative-QTOF	splash10-0200-3978000000-123a8c5a3723215a49c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 10V, Positive-QTOF	splash10-0002-2039000000-f39e5c23520e3aeecdfc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 20V, Positive-QTOF	splash10-002b-9626000000-161aed1a5c2521cd1fac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 40V, Positive-QTOF	splash10-0690-9200000000-3581240be5897df8ffc3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 10V, Negative-QTOF	splash10-0002-0009000000-62fefeb9b4d3130b419a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 20V, Negative-QTOF	splash10-0002-0009000000-fea5fb910b0d1a80758d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(12-Heptadecenyl)-1,3-benzenediol 40V, Negative-QTOF	splash10-00du-5922000000-ff1b992f83975f2196ff	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752391

PDB ID

Not Available

ChEBI ID

2022

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869101

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-(12-Heptadecenyl)-1,3-benzenediol (HMDB0038527)

MOL for HMDB0038527 (5-(12-Heptadecenyl)-1,3-benzenediol)

3D MOL for HMDB0038527 (5-(12-Heptadecenyl)-1,3-benzenediol)

3D SDF for HMDB0038527 (5-(12-Heptadecenyl)-1,3-benzenediol)

3D-SDF for HMDB0038527 (5-(12-Heptadecenyl)-1,3-benzenediol)

PDB for HMDB0038527 (5-(12-Heptadecenyl)-1,3-benzenediol)

3D PDB for HMDB0038527 (5-(12-Heptadecenyl)-1,3-benzenediol)

SMILES for HMDB0038527 (5-(12-Heptadecenyl)-1,3-benzenediol)

INCHI for HMDB0038527 (5-(12-Heptadecenyl)-1,3-benzenediol)

Structure for HMDB0038527 (5-(12-Heptadecenyl)-1,3-benzenediol)

3D Structure for HMDB0038527 (5-(12-Heptadecenyl)-1,3-benzenediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra