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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:05:32 UTC

Update Date

2021-09-23 21:05:32 UTC

HMDB ID

HMDB0302842

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentatriacontane

Description

Pentatriacontane is a long-chain hydrocarbon containing 35 carbons. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, pentatriacontane is considered to be a hydrocarbon lipid molecule. Pentatriacontane is a very hydrophobic molecule, totally insoluble in water, and completely neutral. Pentatriacontane exists as a waxy solid. It is a naturally occurring compound that is found in parsley, several plant essential oils and in Candelilla wax. Candelilla wax is a wax derived from the leaves of the small Candelilla shrub native to northern Mexico and the southwestern United States. The Candelilla shrub is a member of the Euphorbia plant genus, from the family Euphorbiaceae. Candelilla wax is used as a food additive and a glazing agent. It also used in cosmetic industry, as a component of lip balms and lotion bars. One of its major uses is as a binder for chewing gums. Candelilla wax can be used as a substitute for carnauba wax and beeswax. It is also used for making varnish.

Structure

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


  Mrv1652303202019012D          

 35 34  0  0  0  0            999 V2000
   34.8039  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0302842
     RDKit          3D
Pentatriacontane
107106  0  0  0  0  0  0  0  0999 V2000
   -7.0108    0.8206    5.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1336    2.6782   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    2.8117   -3.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    1.6453   -3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1589   -2.3764   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303202019012D          

 35 34  0  0  0  0            999 V2000
   34.8039  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2315  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302842

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3

> <INCHI_KEY>
VHQQPFLOGSTQPC-UHFFFAOYSA-N

> <FORMULA>
C35H72

> <MOLECULAR_WEIGHT>
492.9462

> <EXACT_MASS>
492.563402304

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.21581769630217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentatriacontane

> <ALOGPS_LOGP>
11.19

> <JCHEM_LOGP>
16.023629177666667

> <ALOGPS_LOGS>
-8.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
162.8372

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-pentatriacontane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302842
     RDKit          3D
Pentatriacontane
107106  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      64.967 -22.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      63.634 -21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      62.300 -22.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      60.966 -21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      59.633 -22.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      58.299 -21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      56.965 -22.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      55.632 -21.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      54.298 -22.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      52.964 -21.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      51.631 -22.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      50.297 -21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.963 -22.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.629 -21.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.296 -22.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.962 -21.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.628 -22.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.295 -21.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.961 -22.109   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.627 -21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.294 -22.109   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.960 -21.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.626 -22.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      66.301 -21.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      67.635 -22.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      68.968 -21.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      70.302 -22.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      71.636 -21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      72.969 -22.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      74.303 -21.339   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      75.637 -22.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      76.970 -21.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      78.304 -22.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      79.638 -21.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      80.971 -22.109   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    1   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0302842
HETATM    1  C1  UNL     1      -7.011   0.821   5.920  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.937   0.084   4.994  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.607   0.489   3.514  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.579  -0.285   2.695  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.654  -0.130   1.247  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.546  -0.438   0.330  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.333   0.381   0.471  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.251   0.010  -0.547  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.716   0.196  -1.978  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.102   1.581  -2.291  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.134   2.678  -2.192  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.993   2.812  -3.104  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.038   1.645  -3.146  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.897   2.028  -4.062  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.793   1.104  -4.252  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.951  -0.244  -4.813  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.761  -1.244  -4.116  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.503  -1.622  -2.725  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.242  -2.247  -2.316  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.017  -1.471  -2.497  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.159  -2.376  -1.967  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.469  -1.643  -2.154  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.588  -2.509  -1.652  1.00  0.00           C  
HETATM   24  C24 UNL     1       4.416  -2.804  -0.202  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.432  -1.544   0.621  1.00  0.00           C  
HETATM   26  C26 UNL     1       4.278  -1.892   2.072  1.00  0.00           C  
HETATM   27  C27 UNL     1       5.355  -2.809   2.573  1.00  0.00           C  
HETATM   28  C28 UNL     1       6.748  -2.286   2.417  1.00  0.00           C  
HETATM   29  C29 UNL     1       6.934  -0.987   3.140  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.364  -0.495   2.956  1.00  0.00           C  
HETATM   31  C31 UNL     1       8.632   0.803   3.643  1.00  0.00           C  
HETATM   32  C32 UNL     1       7.755   1.938   3.164  1.00  0.00           C  
HETATM   33  C33 UNL     1       7.951   2.183   1.687  1.00  0.00           C  
HETATM   34  C34 UNL     1       7.056   3.334   1.261  1.00  0.00           C  
HETATM   35  C35 UNL     1       7.212   3.616  -0.222  1.00  0.00           C  
HETATM   36  H1  UNL     1      -7.530   1.787   6.163  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.003   0.990   5.481  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.907   0.283   6.890  1.00  0.00           H  
HETATM   39  H4  UNL     1      -7.720  -1.016   5.026  1.00  0.00           H  
HETATM   40  H5  UNL     1      -8.995   0.318   5.114  1.00  0.00           H  
HETATM   41  H6  UNL     1      -7.737   1.568   3.420  1.00  0.00           H  
HETATM   42  H7  UNL     1      -6.544   0.135   3.452  1.00  0.00           H  
HETATM   43  H8  UNL     1      -9.624  -0.022   3.111  1.00  0.00           H  
HETATM   44  H9  UNL     1      -8.522  -1.387   3.006  1.00  0.00           H  
HETATM   45  H10 UNL     1      -9.563  -0.733   0.849  1.00  0.00           H  
HETATM   46  H11 UNL     1      -8.941   0.970   1.064  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.973  -0.325  -0.715  1.00  0.00           H  
HETATM   48  H13 UNL     1      -7.305  -1.551   0.349  1.00  0.00           H  
HETATM   49  H14 UNL     1      -6.589   1.444   0.278  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.846   0.350   1.445  1.00  0.00           H  
HETATM   51  H16 UNL     1      -5.049  -1.070  -0.408  1.00  0.00           H  
HETATM   52  H17 UNL     1      -4.306   0.549  -0.349  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.627  -0.450  -2.109  1.00  0.00           H  
HETATM   54  H19 UNL     1      -4.952  -0.233  -2.616  1.00  0.00           H  
HETATM   55  H20 UNL     1      -7.091   1.855  -1.782  1.00  0.00           H  
HETATM   56  H21 UNL     1      -6.450   1.561  -3.389  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.691   2.703  -1.136  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.683   3.688  -2.193  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.380   3.694  -2.730  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.305   3.100  -4.153  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.578   0.862  -3.746  1.00  0.00           H  
HETATM   62  H27 UNL     1      -2.758   1.366  -2.144  1.00  0.00           H  
HETATM   63  H28 UNL     1      -1.539   3.026  -3.672  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.381   2.296  -5.045  1.00  0.00           H  
HETATM   65  H30 UNL     1       0.030   1.659  -4.839  1.00  0.00           H  
HETATM   66  H31 UNL     1      -0.275   0.978  -3.246  1.00  0.00           H  
HETATM   67  H32 UNL     1       0.021  -0.645  -5.202  1.00  0.00           H  
HETATM   68  H33 UNL     1      -1.509  -0.143  -5.856  1.00  0.00           H  
HETATM   69  H34 UNL     1      -1.579  -2.237  -4.710  1.00  0.00           H  
HETATM   70  H35 UNL     1      -2.850  -1.107  -4.284  1.00  0.00           H  
HETATM   71  H36 UNL     1      -2.326  -2.380  -2.456  1.00  0.00           H  
HETATM   72  H37 UNL     1      -1.747  -0.791  -1.991  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.254  -2.545  -1.211  1.00  0.00           H  
HETATM   74  H39 UNL     1      -0.068  -3.240  -2.820  1.00  0.00           H  
HETATM   75  H40 UNL     1       1.292  -1.174  -3.500  1.00  0.00           H  
HETATM   76  H41 UNL     1       0.976  -0.612  -1.777  1.00  0.00           H  
HETATM   77  H42 UNL     1       2.144  -3.304  -2.561  1.00  0.00           H  
HETATM   78  H43 UNL     1       1.906  -2.593  -0.929  1.00  0.00           H  
HETATM   79  H44 UNL     1       3.426  -0.684  -1.617  1.00  0.00           H  
HETATM   80  H45 UNL     1       3.549  -1.475  -3.263  1.00  0.00           H  
HETATM   81  H46 UNL     1       5.582  -2.067  -1.890  1.00  0.00           H  
HETATM   82  H47 UNL     1       4.525  -3.464  -2.252  1.00  0.00           H  
HETATM   83  H48 UNL     1       5.289  -3.435   0.121  1.00  0.00           H  
HETATM   84  H49 UNL     1       3.513  -3.369   0.041  1.00  0.00           H  
HETATM   85  H50 UNL     1       5.363  -0.984   0.400  1.00  0.00           H  
HETATM   86  H51 UNL     1       3.536  -0.924   0.356  1.00  0.00           H  
HETATM   87  H52 UNL     1       3.314  -2.405   2.191  1.00  0.00           H  
HETATM   88  H53 UNL     1       4.247  -1.004   2.732  1.00  0.00           H  
HETATM   89  H54 UNL     1       5.132  -2.996   3.668  1.00  0.00           H  
HETATM   90  H55 UNL     1       5.254  -3.828   2.102  1.00  0.00           H  
HETATM   91  H56 UNL     1       7.429  -3.086   2.824  1.00  0.00           H  
HETATM   92  H57 UNL     1       6.956  -2.163   1.326  1.00  0.00           H  
HETATM   93  H58 UNL     1       6.275  -0.230   2.640  1.00  0.00           H  
HETATM   94  H59 UNL     1       6.700  -1.076   4.200  1.00  0.00           H  
HETATM   95  H60 UNL     1       9.035  -1.254   3.453  1.00  0.00           H  
HETATM   96  H61 UNL     1       8.578  -0.473   1.873  1.00  0.00           H  
HETATM   97  H62 UNL     1       9.706   1.065   3.476  1.00  0.00           H  
HETATM   98  H63 UNL     1       8.527   0.676   4.738  1.00  0.00           H  
HETATM   99  H64 UNL     1       6.704   1.772   3.434  1.00  0.00           H  
HETATM  100  H65 UNL     1       8.093   2.868   3.684  1.00  0.00           H  
HETATM  101  H66 UNL     1       7.763   1.279   1.072  1.00  0.00           H  
HETATM  102  H67 UNL     1       9.004   2.492   1.519  1.00  0.00           H  
HETATM  103  H68 UNL     1       7.317   4.262   1.837  1.00  0.00           H  
HETATM  104  H69 UNL     1       5.990   3.139   1.475  1.00  0.00           H  
HETATM  105  H70 UNL     1       7.394   4.689  -0.370  1.00  0.00           H  
HETATM  106  H71 UNL     1       6.259   3.363  -0.726  1.00  0.00           H  
HETATM  107  H72 UNL     1       8.052   3.010  -0.647  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35  105  106  107
END

HMDB0302842
     RDKit          3D
Pentatriacontane
107106  0  0  0  0  0  0  0  0999 V2000
   -7.0108    0.8206    5.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9369    0.0843    4.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6071    0.4893    3.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5787   -0.2846    2.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6542   -0.1299    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5456   -0.4384    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335    0.3810    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509    0.0099   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.1964   -1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1022    1.5810   -2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    2.6782   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    2.8117   -3.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    1.6453   -3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    2.0281   -4.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    1.1045   -4.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.2439   -4.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.2441   -4.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030   -1.6224   -2.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -2.2474   -2.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173   -1.4707   -2.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -2.3764   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -1.6426   -2.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -2.5090   -1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -2.8036   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -1.5440    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -1.8918    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -2.8086    2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.2862    2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340   -0.9870    3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3642   -0.4946    2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.8025    3.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554    1.9379    3.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510    2.1825    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565    3.3341    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116    3.6158   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5300    1.7872    6.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0028    0.9901    5.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9066    0.2828    6.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7199   -1.0157    5.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9946    0.3182    5.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7374    1.5681    3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5438    0.1353    3.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6242   -0.0218    3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5224   -1.3869    3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5630   -0.7330    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9405    0.9702    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734   -0.3251   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3050   -1.5510    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5889    1.4438    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    0.3502    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -1.0701   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    0.5493   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9524   -0.2325   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6831    3.6879   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3264   -2.3798   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -0.7915   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -2.5453   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -3.2403   -2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -1.1736   -3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -0.6121   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -3.3040   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -2.5935   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.6841   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -1.4752   -3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -2.0668   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252   -3.4644   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891   -3.4348    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.3688    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -0.9837    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -0.9236    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -2.4053    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -1.0040    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -2.9963    3.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -3.8285    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286   -3.0863    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9564   -2.1629    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -0.2305    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002   -1.0762    4.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0347   -1.2544    3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780   -0.4732    1.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.0649    3.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267    0.6762    4.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039    1.7719    3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927    2.8684    3.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627    1.2788    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    2.4918    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172    4.2623    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    3.1389    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    4.6889   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    3.3632   -0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    3.0101   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₇₂

Average Molecular Weight

492.9462

Monoisotopic Molecular Weight

492.563402304

IUPAC Name

pentatriacontane

Traditional Name

N-pentatriacontane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3

InChI Key

VHQQPFLOGSTQPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000584 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302842)

Food

Herb and spice

Herb

Parsley (FooDB: FOOD00131)

Process

Not Available

Role

Biological role

Herbistat (HMDB: HMDB0302842)

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	11.19	ALOGPS
logP	16.02	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	162.84 m³·mol⁻¹	ChemAxon
Polarizability	74.22 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
AllCCS	[M+H]+	252.481	32859911
AllCCS	[M+H-H2O]+	251.098	32859911
AllCCS	[M+Na]+	254.112	32859911
AllCCS	[M+NH4]+	253.75	32859911
AllCCS	[M-H]-	234.994	32859911
AllCCS	[M+Na-2H]-	238.518	32859911
AllCCS	[M+HCOO]-	242.523	32859911
DeepCCS	[M+H]+	224.819	30932474
DeepCCS	[M-H]-	222.268	30932474
DeepCCS	[M-2H]-	255.471	30932474
DeepCCS	[M+Na]+	231.162	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	50.6682 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.21 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5660.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1630.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	582.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	911.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1080.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2132.8 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	2099.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	148.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4658.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1222.3 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	3747.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1813.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1146.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1605.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1219.3 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	9.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Pentatriacontane GC-MS (Non-derivatized)	splash10-00dr-9400000000-3dfab2180ac131aed94b	2014-06-16	HMDB team, MONA, MassBank	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 10V, Positive-QTOF	splash10-0006-0000900000-b557776518182aee80cb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 20V, Positive-QTOF	splash10-0006-4555900000-f1aba02c219b5ee52f5b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 40V, Positive-QTOF	splash10-054o-7799500000-6dd866e0c2bd19dee893	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 10V, Negative-QTOF	splash10-0006-0000900000-01a17441a07433aaa531	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 20V, Negative-QTOF	splash10-0006-0000900000-e4881c255a36de4f97f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 40V, Negative-QTOF	splash10-002f-3666900000-ff1e027ba0a5623f4536	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 10V, Positive-QTOF	splash10-0006-2000900000-941241a5b534bff35269	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 20V, Positive-QTOF	splash10-052f-9000500000-b5ba84c1c1d8c271b66d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 40V, Positive-QTOF	splash10-0a4l-9000000000-d20a894d6e58c506c441	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 10V, Negative-QTOF	splash10-0006-0000900000-ab2d5c8a477f70bca162	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 20V, Negative-QTOF	splash10-0006-0000900000-bdf3d9923ab4011010ae	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentatriacontane 40V, Negative-QTOF	splash10-0006-1101900000-7806d5c3e973f6bc3244	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006490

KNApSAcK ID

C00053667

Chemspider ID

11907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Pentatriacontane (HMDB0302842)

MOL for HMDB0302842 (Pentatriacontane)

3D MOL for HMDB0302842 (Pentatriacontane)

3D SDF for HMDB0302842 (Pentatriacontane)

3D-SDF for HMDB0302842 (Pentatriacontane)

PDB for HMDB0302842 (Pentatriacontane)

3D PDB for HMDB0302842 (Pentatriacontane)

SMILES for HMDB0302842 (Pentatriacontane)

INCHI for HMDB0302842 (Pentatriacontane)

Structure for HMDB0302842 (Pentatriacontane)

3D Structure for HMDB0302842 (Pentatriacontane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra