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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:12:09 UTC

Update Date

2021-09-26 23:12:31 UTC

HMDB ID

HMDB0256665

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Polidocanol

Description

Polidocanol belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). Based on a literature review a significant number of articles have been published on Polidocanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Polidocanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Polidocanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 05041401412D          

 40 39  0  0  0  0            999 V2000
  -15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4691    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6112    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3940    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7520    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6769    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8229    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1059    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  1  0  0  0  0
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 14 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21 19  1  0  0  0  0
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 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 29 27  1  0  0  0  0
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 31 12  1  0  0  0  0
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 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 40 30  1  0  0  0  0
M  END

HMDB0256665
     RDKit          3D
Polidocanol
102101  0  0  0  0  0  0  0  0999 V2000
  -15.7527   -0.7930   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3115   -0.8964    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05041401412D          

 40 39  0  0  0  0            999 V2000
  -15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1059    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
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 37 24  1  0  0  0  0
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 39 26  1  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 40 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256665

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3

> <INCHI_KEY>
ONJQDTZCDSESIW-UHFFFAOYSA-N

> <FORMULA>
C30H62O10

> <MOLECULAR_WEIGHT>
582.8073

> <EXACT_MASS>
582.434298204

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
74.49120056635908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.9390916910000024

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
103.30000000000003

> <JCHEM_REFRACTIVITY>
158.3344

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
polidocanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256665
     RDKit          3D
Polidocanol
102101  0  0  0  0  0  0  0  0999 V2000
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  -14.3115   -0.8964    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40102  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   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   13                                                       
CONECT   12   14   31                                                       
CONECT   13   11   32                                                       
CONECT   14   12   33                                                       
CONECT   15   17   32                                                       
CONECT   16   18   33                                                       
CONECT   17   15   34                                                       
CONECT   18   16   35                                                       
CONECT   19   21   34                                                       
CONECT   20   22   35                                                       
CONECT   21   19   36                                                       
CONECT   22   20   37                                                       
CONECT   23   25   36                                                       
CONECT   24   26   37                                                       
CONECT   25   23   38                                                       
CONECT   26   24   39                                                       
CONECT   27   29   38                                                       
CONECT   28   30   39                                                       
CONECT   29   27   40                                                       
CONECT   30   28   40                                                       
CONECT   31   12                                                            
CONECT   32   13   15                                                       
CONECT   33   14   16                                                       
CONECT   34   17   19                                                       
CONECT   35   18   20                                                       
CONECT   36   21   23                                                       
CONECT   37   22   24                                                       
CONECT   38   25   27                                                       
CONECT   39   26   28                                                       
CONECT   40   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0256665
HETATM    1  C1  UNL     1     -15.753  -0.793  -0.101  1.00  0.00           C  
HETATM    2  C2  UNL     1     -14.311  -0.896   0.441  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.085   0.267   1.343  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.777   0.335   1.993  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.525   0.558   1.254  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.109  -0.373   0.195  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.714   0.027  -0.324  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.672  -0.021   0.731  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.308   0.347   0.103  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.365   1.713  -0.455  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.076   2.153  -1.109  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.764   1.283  -2.268  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.482   0.004  -2.110  1.00  0.00           O  
HETATM   14  C13 UNL     1      -4.364  -0.514  -1.620  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.871  -0.208  -0.249  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.648  -0.970  -0.132  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.081  -0.769   1.108  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.838  -1.568   1.234  1.00  0.00           C  
HETATM   19  O3  UNL     1       0.172  -1.337   0.368  1.00  0.00           O  
HETATM   20  C17 UNL     1      -0.022  -1.488  -0.961  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.269  -1.219  -1.703  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.284  -2.050  -1.364  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.732  -2.071  -0.083  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.271  -0.748   0.429  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.349  -0.314  -0.340  1.00  0.00           O  
HETATM   26  C21 UNL     1       4.811   0.879   0.176  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.989   1.422  -0.605  1.00  0.00           C  
HETATM   28  O6  UNL     1       7.062   0.555  -0.610  1.00  0.00           O  
HETATM   29  C23 UNL     1       7.563   0.262   0.647  1.00  0.00           C  
HETATM   30  C24 UNL     1       8.716  -0.706   0.529  1.00  0.00           C  
HETATM   31  O7  UNL     1       9.767  -0.231  -0.224  1.00  0.00           O  
HETATM   32  C25 UNL     1      10.316   0.923   0.310  1.00  0.00           C  
HETATM   33  C26 UNL     1      11.471   1.379  -0.561  1.00  0.00           C  
HETATM   34  O8  UNL     1      12.463   0.413  -0.642  1.00  0.00           O  
HETATM   35  C27 UNL     1      13.017   0.068   0.565  1.00  0.00           C  
HETATM   36  C28 UNL     1      14.097  -0.995   0.412  1.00  0.00           C  
HETATM   37  O9  UNL     1      15.144  -0.605  -0.387  1.00  0.00           O  
HETATM   38  C29 UNL     1      15.831   0.503   0.046  1.00  0.00           C  
HETATM   39  C30 UNL     1      16.945   0.765  -0.973  1.00  0.00           C  
HETATM   40  O10 UNL     1      17.786  -0.337  -1.039  1.00  0.00           O  
HETATM   41  H1  UNL     1     -15.984  -1.722  -0.666  1.00  0.00           H  
HETATM   42  H2  UNL     1     -16.472  -0.631   0.699  1.00  0.00           H  
HETATM   43  H3  UNL     1     -15.766   0.056  -0.798  1.00  0.00           H  
HETATM   44  H4  UNL     1     -13.651  -0.951  -0.410  1.00  0.00           H  
HETATM   45  H5  UNL     1     -14.249  -1.872   0.981  1.00  0.00           H  
HETATM   46  H6  UNL     1     -14.897   0.278   2.141  1.00  0.00           H  
HETATM   47  H7  UNL     1     -14.212   1.238   0.748  1.00  0.00           H  
HETATM   48  H8  UNL     1     -12.801   1.158   2.813  1.00  0.00           H  
HETATM   49  H9  UNL     1     -12.617  -0.600   2.670  1.00  0.00           H  
HETATM   50  H10 UNL     1     -10.723   0.695   2.048  1.00  0.00           H  
HETATM   51  H11 UNL     1     -11.565   1.603   0.798  1.00  0.00           H  
HETATM   52  H12 UNL     1     -11.746  -0.160  -0.713  1.00  0.00           H  
HETATM   53  H13 UNL     1     -11.095  -1.404   0.509  1.00  0.00           H  
HETATM   54  H14 UNL     1      -9.872   1.061  -0.712  1.00  0.00           H  
HETATM   55  H15 UNL     1      -9.463  -0.641  -1.161  1.00  0.00           H  
HETATM   56  H16 UNL     1      -8.600  -1.011   1.194  1.00  0.00           H  
HETATM   57  H17 UNL     1      -8.806   0.724   1.546  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.585   0.290   0.989  1.00  0.00           H  
HETATM   59  H19 UNL     1      -7.079  -0.470  -0.571  1.00  0.00           H  
HETATM   60  H20 UNL     1      -7.673   2.434   0.345  1.00  0.00           H  
HETATM   61  H21 UNL     1      -8.117   1.714  -1.286  1.00  0.00           H  
HETATM   62  H22 UNL     1      -6.164   3.227  -1.451  1.00  0.00           H  
HETATM   63  H23 UNL     1      -5.327   2.187  -0.301  1.00  0.00           H  
HETATM   64  H24 UNL     1      -6.699   1.333  -2.951  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.012   1.815  -2.967  1.00  0.00           H  
HETATM   66  H26 UNL     1      -4.480  -1.652  -1.657  1.00  0.00           H  
HETATM   67  H27 UNL     1      -3.469  -0.372  -2.330  1.00  0.00           H  
HETATM   68  H28 UNL     1      -3.515   0.814  -0.075  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.568  -0.607   0.515  1.00  0.00           H  
HETATM   70  H30 UNL     1      -1.957   0.305   1.361  1.00  0.00           H  
HETATM   71  H31 UNL     1      -2.826  -1.153   1.859  1.00  0.00           H  
HETATM   72  H32 UNL     1      -0.430  -1.359   2.271  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.130  -2.651   1.302  1.00  0.00           H  
HETATM   74  H34 UNL     1      -0.369  -2.518  -1.217  1.00  0.00           H  
HETATM   75  H35 UNL     1      -0.769  -0.812  -1.429  1.00  0.00           H  
HETATM   76  H36 UNL     1       1.065  -1.367  -2.803  1.00  0.00           H  
HETATM   77  H37 UNL     1       1.534  -0.138  -1.617  1.00  0.00           H  
HETATM   78  H38 UNL     1       2.097  -2.512   0.681  1.00  0.00           H  
HETATM   79  H39 UNL     1       3.654  -2.748  -0.096  1.00  0.00           H  
HETATM   80  H40 UNL     1       2.536   0.057   0.438  1.00  0.00           H  
HETATM   81  H41 UNL     1       3.590  -0.920   1.479  1.00  0.00           H  
HETATM   82  H42 UNL     1       5.039   0.812   1.261  1.00  0.00           H  
HETATM   83  H43 UNL     1       3.992   1.626   0.088  1.00  0.00           H  
HETATM   84  H44 UNL     1       6.228   2.421  -0.215  1.00  0.00           H  
HETATM   85  H45 UNL     1       5.669   1.552  -1.659  1.00  0.00           H  
HETATM   86  H46 UNL     1       6.738  -0.327   1.157  1.00  0.00           H  
HETATM   87  H47 UNL     1       7.832   1.139   1.251  1.00  0.00           H  
HETATM   88  H48 UNL     1       9.069  -1.015   1.558  1.00  0.00           H  
HETATM   89  H49 UNL     1       8.399  -1.670   0.063  1.00  0.00           H  
HETATM   90  H50 UNL     1       9.514   1.694   0.283  1.00  0.00           H  
HETATM   91  H51 UNL     1      10.658   0.842   1.339  1.00  0.00           H  
HETATM   92  H52 UNL     1      11.131   1.682  -1.570  1.00  0.00           H  
HETATM   93  H53 UNL     1      11.918   2.296  -0.104  1.00  0.00           H  
HETATM   94  H54 UNL     1      12.219  -0.435   1.185  1.00  0.00           H  
HETATM   95  H55 UNL     1      13.388   0.925   1.158  1.00  0.00           H  
HETATM   96  H56 UNL     1      14.399  -1.334   1.425  1.00  0.00           H  
HETATM   97  H57 UNL     1      13.617  -1.872  -0.084  1.00  0.00           H  
HETATM   98  H58 UNL     1      16.346   0.273   1.022  1.00  0.00           H  
HETATM   99  H59 UNL     1      15.221   1.396   0.212  1.00  0.00           H  
HETATM  100  H60 UNL     1      17.577   1.623  -0.657  1.00  0.00           H  
HETATM  101  H61 UNL     1      16.536   0.980  -1.968  1.00  0.00           H  
HETATM  102  H62 UNL     1      17.429  -0.970  -1.714  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17
CONECT   17   18   70   71
CONECT   18   19   72   73
CONECT   19   20
CONECT   20   21   74   75
CONECT   21   22   76   77
CONECT   22   23
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   35
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38
CONECT   38   39   98   99
CONECT   39   40  100  101
CONECT   40  102
END

HMDB0256665
     RDKit          3D
Polidocanol
102101  0  0  0  0  0  0  0  0999 V2000
  -15.7527   -0.7930   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3115   -0.8964    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0853    0.2667    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7765    0.3350    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5247    0.5580    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1093   -0.3729    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7139    0.0272   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6716   -0.0214    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077    0.3470    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3646    1.7131   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0761    2.1530   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643    1.2828   -2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824    0.0038   -2.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643   -0.5137   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.2076   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -0.9703   -0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.7687    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -1.5678    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -1.3369    0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.4880   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -1.2188   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -2.0503   -1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -2.0710   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -0.7480    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.3142   -0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    0.8789    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.4223   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    0.5550   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626    0.2620    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7159   -0.7056    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7671   -0.2307   -0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3157    0.9227    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4708    1.3788   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4630    0.4127   -0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0173    0.0679    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0974   -0.9946    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1445   -0.6047   -0.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8306    0.5032    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9445    0.7654   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7863   -0.3370   -1.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9837   -1.7215   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4725   -0.6308    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7656    0.0555   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6508   -0.9513   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2485   -1.8721    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8965    0.2782    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2121    1.2379    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8006    1.1575    2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6168   -0.6003    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7232    0.6950    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5647    1.6035    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7460   -0.1603   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0945   -1.4043    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8716    1.0609   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4631   -0.6409   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5997   -1.0111    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8065    0.7236    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5852    0.2898    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0791   -0.4701   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729    2.4341    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1172    1.7138   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    3.2271   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270    2.1871   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6992    1.3329   -2.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.8148   -2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4797   -1.6524   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -0.3717   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.8140   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -0.6071    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573    0.3052    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -1.1527    1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.3594    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -2.6511    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -2.5177   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -0.8117   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.3667   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -0.1381   -1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -2.5118    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -2.7479   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    0.0565    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.9200    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.8124    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    1.6261    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    2.4206   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6692    1.5521   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384   -0.3274    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    1.1395    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0686   -1.0146    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989   -1.6696    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    1.6944    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6578    0.8423    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1308    1.6819   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9183    2.2958   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185   -0.4354    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    0.9245    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3991   -1.3339    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6171   -1.8724   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3461    0.2734    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2211    1.3963    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5774    1.6235   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5360    0.9799   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4285   -0.9698   -1.7136 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
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  7  8  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DODECYL nona ethylene glycol ether	ChEBI
Nonaethylene glycol monododecyl ether	ChEBI
Nonaethylene glycol monolauryl ether	ChEBI
Dodecyl nonaoxyethylene ether	MeSH
Dodecylnonaoxyethylene glycol monoether	MeSH

Chemical Formula

C₃₀H₆₂O₁₀

Average Molecular Weight

582.8073

Monoisotopic Molecular Weight

582.434298204

IUPAC Name

3,6,9,12,15,18,21,24,27-nonaoxanonatriacontan-1-ol

Traditional Name

polidocanol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI Identifier

InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3

InChI Key

ONJQDTZCDSESIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Polyethylene glycols

Alternative Parents

Substituents

Polyethylene glycol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

hydroxypolyether (CHEBI:46859 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256665)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.15	ALOGPS
logP	3.94	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.3 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	158.33 m³·mol⁻¹	ChemAxon
Polarizability	74.49 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	231.301	30932474
DeepCCS	[M-H]-	228.751	30932474
DeepCCS	[M-2H]-	261.954	30932474
DeepCCS	[M+Na]+	237.644	30932474
AllCCS	[M+H]+	235.8	32859911
AllCCS	[M+H-H2O]+	235.0	32859911
AllCCS	[M+NH4]+	236.5	32859911
AllCCS	[M+Na]+	236.7	32859911
AllCCS	[M-H]-	244.7	32859911
AllCCS	[M+Na-2H]-	249.3	32859911
AllCCS	[M+HCOO]-	254.5	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. Predicted by Afia on May 17, 2022.	6.93 minutes	32390414
Predicted by Siyang on May 30, 2022	16.9834 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4080.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	124.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	272.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	139.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	643.4 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	800.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	210.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1940.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	725.4 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	1622.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	630.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	141.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	274.2 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polidocanol	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	3500.4	Standard polar	33892256
Polidocanol	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	3351.8	Standard non polar	33892256
Polidocanol	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	4037.5	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 - Polidocanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polidocanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Polidocanol 10V, Positive-QTOF	splash10-001i-1324290000-ad9e37db19fac6faf935	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polidocanol 20V, Positive-QTOF	splash10-014i-2945320000-49afab821be515210879	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polidocanol 40V, Positive-QTOF	splash10-014i-4923000000-f187b788dc14916e3fc4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polidocanol 10V, Negative-QTOF	splash10-001i-2444290000-753fff7eb9b5b12fd52b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polidocanol 20V, Negative-QTOF	splash10-001l-5976370000-6481b127090d2f303f23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polidocanol 40V, Negative-QTOF	splash10-06rf-6942100000-d15bad352181a2feaa0e	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06811

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

570993

KEGG Compound ID

C13493

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Polidocanol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

46859

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1308981

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Polidocanol (HMDB0256665)

MOL for HMDB0256665 (Polidocanol)

3D MOL for HMDB0256665 (Polidocanol)

3D SDF for HMDB0256665 (Polidocanol)

3D-SDF for HMDB0256665 (Polidocanol)

PDB for HMDB0256665 (Polidocanol)

3D PDB for HMDB0256665 (Polidocanol)

SMILES for HMDB0256665 (Polidocanol)

INCHI for HMDB0256665 (Polidocanol)

Structure for HMDB0256665 (Polidocanol)

3D Structure for HMDB0256665 (Polidocanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra