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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:43:03 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041072

Secondary Accession Numbers

HMDB41072

Metabolite Identification

Common Name

erythro-6,8-Tritriacontanediol

Description

erythro-6,8-Tritriacontanediol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on erythro-6,8-Tritriacontanediol.

Structure

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


  Mrv0541 05061312222D          

 35 34  0  0  0  0            999 V2000
  -15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7066    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2776    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8487    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  6  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
M  END

HMDB0041072
     RDKit          3D
erythro-6,8-Tritriacontanediol
103102  0  0  0  0  0  0  0  0999 V2000
  -12.6378   -1.4552    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9464   -1.0178    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1348    0.0259    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6698   -0.2256    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8420   -0.4838    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4085   -0.7904    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4559    0.0993    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5649    1.2069   -1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    0.8299   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -0.4672   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -0.8356   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -1.0652    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845   -0.1061    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.2416    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    1.4865    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.1342   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    1.9191   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    1.6256   -2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    1.7688   -3.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.9266   -2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    1.2143   -3.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    0.3721   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3259   -0.2872   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3535   -0.5030    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -0.7828    2.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4996   -1.2213    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9827   -1.4807    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2249   -0.9146    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4300   -1.5487    2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312222D          

 35 34  0  0  0  0            999 V2000
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   -9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  6  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041072

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H68O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33(35)31-32(34)29-27-6-4-2/h32-35H,3-31H2,1-2H3

> <INCHI_KEY>
KEXVEKKEEPRUMX-UHFFFAOYSA-N

> <FORMULA>
C33H68O2

> <MOLECULAR_WEIGHT>
496.8918

> <EXACT_MASS>
496.52193142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64291745205556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontane-6,8-diol

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
12.288260787666667

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027470301903

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221442789168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832777780089

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
156.9306

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritriacontane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041072
     RDKit          3D
erythro-6,8-Tritriacontanediol
103102  0  0  0  0  0  0  0  0999 V2000
  -12.6378   -1.4552    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9464   -1.0178    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1348    0.0259    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6698   -0.2256    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8420   -0.4838    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4085   -0.7904    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4559    0.0993    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35103  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     -29.054  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.624  16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -27.720  16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.290  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.386  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.957  16.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -25.053  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -23.719  16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.385  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.052  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.718  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.384  16.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.051  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.717  16.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.383  16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.049  16.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.716  16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.382  16.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.048  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.715  16.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.381  16.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.047  16.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.714  16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.380  16.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.046  16.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.287  16.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.623  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.621  16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.289  16.774   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.955  16.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.622  16.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.956  16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.288  16.004   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.956  14.464   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.288  14.464   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   27                                                       
CONECT    7    5    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   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   28                                                       
CONECT   27    6   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   32                                                       
CONECT   30   28   33                                                       
CONECT   31   32   33                                                       
CONECT   32   29   31   34                                                  
CONECT   33   30   31   35                                                  
CONECT   34   32                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0041072
HETATM    1  C1  UNL     1     -12.638  -1.455   2.615  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.946  -1.018   1.236  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.135   0.026   0.601  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.670  -0.226   0.345  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.842  -0.484   1.526  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.409  -0.790   1.419  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.456   0.099   0.750  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.580   0.221  -0.728  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.565   1.207  -1.235  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.165   0.830  -0.893  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.681  -0.467  -1.417  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.280  -0.836  -1.129  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.802  -1.065   0.229  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.884  -0.106   1.307  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.323   1.242   1.297  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.894   1.486   1.142  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.223   1.134  -0.166  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.756   1.919  -1.302  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.259   1.626  -2.633  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.115   1.769  -3.085  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.168   0.927  -2.438  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.531   1.214  -3.119  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.631   0.372  -2.530  1.00  0.00           C  
HETATM   24  C24 UNL     1       4.785   0.637  -1.089  1.00  0.00           C  
HETATM   25  C25 UNL     1       5.873  -0.134  -0.369  1.00  0.00           C  
HETATM   26  C26 UNL     1       7.249   0.092  -0.850  1.00  0.00           C  
HETATM   27  O1  UNL     1       7.326  -0.287  -2.213  1.00  0.00           O  
HETATM   28  C27 UNL     1       8.289  -0.748  -0.162  1.00  0.00           C  
HETATM   29  C28 UNL     1       8.354  -0.503   1.310  1.00  0.00           C  
HETATM   30  O2  UNL     1       7.214  -0.783   2.023  1.00  0.00           O  
HETATM   31  C29 UNL     1       9.500  -1.221   1.991  1.00  0.00           C  
HETATM   32  C30 UNL     1      10.810  -0.777   1.429  1.00  0.00           C  
HETATM   33  C31 UNL     1      11.983  -1.481   2.141  1.00  0.00           C  
HETATM   34  C32 UNL     1      13.225  -0.915   1.454  1.00  0.00           C  
HETATM   35  C33 UNL     1      14.430  -1.549   2.109  1.00  0.00           C  
HETATM   36  H1  UNL     1     -13.640  -1.569   3.163  1.00  0.00           H  
HETATM   37  H2  UNL     1     -12.210  -2.478   2.717  1.00  0.00           H  
HETATM   38  H3  UNL     1     -12.124  -0.692   3.235  1.00  0.00           H  
HETATM   39  H4  UNL     1     -14.023  -0.633   1.232  1.00  0.00           H  
HETATM   40  H5  UNL     1     -13.036  -1.932   0.581  1.00  0.00           H  
HETATM   41  H6  UNL     1     -12.649   0.276  -0.387  1.00  0.00           H  
HETATM   42  H7  UNL     1     -12.205   1.026   1.139  1.00  0.00           H  
HETATM   43  H8  UNL     1     -10.505  -0.951  -0.480  1.00  0.00           H  
HETATM   44  H9  UNL     1     -10.370   0.789  -0.144  1.00  0.00           H  
HETATM   45  H10 UNL     1     -10.017   0.307   2.313  1.00  0.00           H  
HETATM   46  H11 UNL     1     -10.286  -1.422   2.032  1.00  0.00           H  
HETATM   47  H12 UNL     1      -8.050  -0.980   2.498  1.00  0.00           H  
HETATM   48  H13 UNL     1      -8.233  -1.834   0.977  1.00  0.00           H  
HETATM   49  H14 UNL     1      -7.350   1.104   1.250  1.00  0.00           H  
HETATM   50  H15 UNL     1      -6.418  -0.350   0.925  1.00  0.00           H  
HETATM   51  H16 UNL     1      -7.274  -0.784  -1.197  1.00  0.00           H  
HETATM   52  H17 UNL     1      -8.573   0.384  -1.149  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.683   1.404  -2.325  1.00  0.00           H  
HETATM   54  H19 UNL     1      -6.763   2.201  -0.747  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.007   1.024   0.179  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.509   1.625  -1.395  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.369  -1.300  -1.052  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.880  -0.476  -2.529  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.539  -0.250  -1.749  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.161  -1.878  -1.655  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.406  -1.993   0.604  1.00  0.00           H  
HETATM   62  H27 UNL     1      -1.780  -1.563   0.135  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.941  -0.100   1.744  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.354  -0.652   2.210  1.00  0.00           H  
HETATM   65  H30 UNL     1      -2.865   1.954   0.606  1.00  0.00           H  
HETATM   66  H31 UNL     1      -2.604   1.698   2.320  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.342   0.906   1.934  1.00  0.00           H  
HETATM   68  H33 UNL     1      -0.680   2.559   1.413  1.00  0.00           H  
HETATM   69  H34 UNL     1      -0.165   0.071  -0.308  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.833   1.536   0.013  1.00  0.00           H  
HETATM   71  H36 UNL     1      -0.534   3.026  -1.052  1.00  0.00           H  
HETATM   72  H37 UNL     1      -1.882   1.928  -1.343  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.943   2.222  -3.363  1.00  0.00           H  
HETATM   74  H39 UNL     1      -0.604   0.564  -2.908  1.00  0.00           H  
HETATM   75  H40 UNL     1       1.133   1.446  -4.186  1.00  0.00           H  
HETATM   76  H41 UNL     1       1.457   2.843  -3.175  1.00  0.00           H  
HETATM   77  H42 UNL     1       1.997  -0.153  -2.598  1.00  0.00           H  
HETATM   78  H43 UNL     1       2.367   1.202  -1.391  1.00  0.00           H  
HETATM   79  H44 UNL     1       3.427   0.996  -4.220  1.00  0.00           H  
HETATM   80  H45 UNL     1       3.767   2.292  -3.060  1.00  0.00           H  
HETATM   81  H46 UNL     1       5.535   0.574  -3.152  1.00  0.00           H  
HETATM   82  H47 UNL     1       4.341  -0.705  -2.722  1.00  0.00           H  
HETATM   83  H48 UNL     1       4.830   1.713  -0.881  1.00  0.00           H  
HETATM   84  H49 UNL     1       3.834   0.265  -0.586  1.00  0.00           H  
HETATM   85  H50 UNL     1       5.600  -1.207  -0.358  1.00  0.00           H  
HETATM   86  H51 UNL     1       5.777   0.199   0.704  1.00  0.00           H  
HETATM   87  H52 UNL     1       7.595   1.150  -0.738  1.00  0.00           H  
HETATM   88  H53 UNL     1       8.240  -0.063  -2.530  1.00  0.00           H  
HETATM   89  H54 UNL     1       8.137  -1.833  -0.402  1.00  0.00           H  
HETATM   90  H55 UNL     1       9.269  -0.401  -0.589  1.00  0.00           H  
HETATM   91  H56 UNL     1       8.540   0.607   1.489  1.00  0.00           H  
HETATM   92  H57 UNL     1       7.014  -0.126   2.745  1.00  0.00           H  
HETATM   93  H58 UNL     1       9.446  -0.988   3.064  1.00  0.00           H  
HETATM   94  H59 UNL     1       9.411  -2.315   1.863  1.00  0.00           H  
HETATM   95  H60 UNL     1      10.927  -0.956   0.342  1.00  0.00           H  
HETATM   96  H61 UNL     1      11.001   0.305   1.593  1.00  0.00           H  
HETATM   97  H62 UNL     1      11.937  -2.566   2.024  1.00  0.00           H  
HETATM   98  H63 UNL     1      11.979  -1.109   3.174  1.00  0.00           H  
HETATM   99  H64 UNL     1      13.183  -1.122   0.354  1.00  0.00           H  
HETATM  100  H65 UNL     1      13.242   0.188   1.535  1.00  0.00           H  
HETATM  101  H66 UNL     1      14.501  -2.625   1.878  1.00  0.00           H  
HETATM  102  H67 UNL     1      15.331  -0.979   1.756  1.00  0.00           H  
HETATM  103  H68 UNL     1      14.350  -1.357   3.199  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   28   87
CONECT   27   88
CONECT   28   29   89   90
CONECT   29   30   31   91
CONECT   30   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35  101  102  103
END

HMDB0041072
     RDKit          3D
erythro-6,8-Tritriacontanediol
103102  0  0  0  0  0  0  0  0999 V2000
  -12.6378   -1.4552    2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9464   -1.0178    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1348    0.0259    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6698   -0.2256    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8420   -0.4838    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4085   -0.7904    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4559    0.0993    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5800    0.2210   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5649    1.2069   -1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    0.8299   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6806   -0.4672   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -0.8356   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -1.0652    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845   -0.1061    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.2416    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    1.4865    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    1.1342   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    1.9191   -1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    1.6256   -2.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    1.7688   -3.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    0.9266   -2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    1.2143   -3.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    0.3721   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    0.6370   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735   -0.1341   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.0915   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259   -0.2872   -2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -0.7479   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3535   -0.5030    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -0.7828    2.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4996   -1.2213    1.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8103   -0.7772    1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9827   -1.4807    2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2249   -0.9146    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4300   -1.5487    2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6399   -1.5691    3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2103   -2.4777    2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1240   -0.6915    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0233   -0.6326    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0363   -1.9318    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6487    0.2761   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2052    1.0256    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5049   -0.9506   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3705    0.7894   -0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0170    0.3073    2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2855   -1.4217    2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0498   -0.9799    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2334   -1.8343    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3503    1.1037    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4182   -0.3502    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2740   -0.7839   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5729    0.3843   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6830    1.4040   -2.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7632    2.2006   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    1.0242    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1332    1.4463   -4.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    2.8434   -3.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.1534   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    1.2024   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275    0.9960   -4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    2.2919   -3.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    0.5741   -3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.7050   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.7131   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    0.2651   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997   -1.2065   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    0.1995    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    1.1497   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -0.0635   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1370   -1.8334   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -0.4013   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    0.6069    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139   -0.1264    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4456   -0.9876    3.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110   -2.3148    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9272   -0.9565    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0011    0.3054    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375   -2.5657    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9786   -1.1087    3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1827   -1.1224    0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2421    0.1877    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5007   -2.6249    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3311   -0.9793    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3503   -1.3574    3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,8-Tritriacontanediol	HMDB
erythro-Form	HMDB

Chemical Formula

C₃₃H₆₈O₂

Average Molecular Weight

496.8918

Monoisotopic Molecular Weight

496.52193142

IUPAC Name

tritriacontane-6,8-diol

Traditional Name

tritriacontane-6,8-diol

CAS Registry Number

155800-90-1

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C33H68O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33(35)31-32(34)29-27-6-4-2/h32-35H,3-31H2,1-2H3

InChI Key

KEXVEKKEEPRUMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041072)

Biofluid or Excreta

Urine (HMDB: HMDB0041072)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041072)

Source

Endogenous

Endogenous (HMDB: HMDB0041072)

Animal

Animal (HMDB: HMDB0041072)

Exogenous

Food

Food (HMDB: HMDB0041072)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041072)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041072)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041072)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041072)

Nutrient

Nutrient (HMDB: HMDB0041072)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041072)

Emulsifier (HMDB: HMDB0041072)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	82 - 84 °C	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
Water Solubility	1.9e-05 g/L	ALOGPS
logP	10.16	ALOGPS
logP	12.29	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	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	30	ChemAxon
Refractivity	156.93 m³·mol⁻¹	ChemAxon
Polarizability	70.64 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
DarkChem	[M+H]+	232.588	31661259
DarkChem	[M-H]-	233.765	31661259
DeepCCS	[M+H]+	227.005	30932474
DeepCCS	[M-H]-	224.455	30932474
DeepCCS	[M-2H]-	258.089	30932474
DeepCCS	[M+Na]+	233.474	30932474
AllCCS	[M+H]+	252.2	32859911
AllCCS	[M+H-H2O]+	250.8	32859911
AllCCS	[M+NH4]+	253.5	32859911
AllCCS	[M+Na]+	253.9	32859911
AllCCS	[M-H]-	231.9	32859911
AllCCS	[M+Na-2H]-	235.3	32859911
AllCCS	[M+HCOO]-	239.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Tritriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3115.4	Standard polar	33892256
erythro-6,8-Tritriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3567.3	Standard non polar	33892256
erythro-6,8-Tritriacontanediol	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC	3717.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
erythro-6,8-Tritriacontanediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C	3657.5	Semi standard non polar	33892256
erythro-6,8-Tritriacontanediol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C	3655.5	Semi standard non polar	33892256
erythro-6,8-Tritriacontanediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C	3685.0	Semi standard non polar	33892256
erythro-6,8-Tritriacontanediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C	3960.0	Semi standard non polar	33892256
erythro-6,8-Tritriacontanediol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C	3956.6	Semi standard non polar	33892256
erythro-6,8-Tritriacontanediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4227.1	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 - erythro-6,8-Tritriacontanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-5913700000-cde73e593a5aa32b7894	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Tritriacontanediol GC-MS (2 TMS) - 70eV, Positive	splash10-00g0-9730277000-4dfe2d53bbd9c5bf0e8f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Tritriacontanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - erythro-6,8-Tritriacontanediol 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 - erythro-6,8-Tritriacontanediol 10V, Positive-QTOF	splash10-004j-0000900000-ba5a8c78348e17af688d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 20V, Positive-QTOF	splash10-0h01-4326900000-d9bbbbf15302e0dcbc6a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 40V, Positive-QTOF	splash10-0lyc-3569300000-ad4ec34981170ec820ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 10V, Negative-QTOF	splash10-0002-0000900000-9b5d17bf57fdbe2d72d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 20V, Negative-QTOF	splash10-002b-2306900000-2f7e8e46d6b6669dea6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 40V, Negative-QTOF	splash10-002e-7309300000-1df2c5a196ce46cf2b26	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 10V, Positive-QTOF	splash10-002b-2000900000-4863b00d6ad2bfc99aee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 20V, Positive-QTOF	splash10-0avj-9101300000-c127ccfb22d4bf8cef11	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 40V, Positive-QTOF	splash10-0a4l-9000000000-5eeaaca351979bbefe14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 10V, Negative-QTOF	splash10-0002-0000900000-a0d76599e028978b0651	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 20V, Negative-QTOF	splash10-0002-1201900000-0acfa02c418a628be3dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - erythro-6,8-Tritriacontanediol 40V, Negative-QTOF	splash10-00ba-4200900000-cafc69d477a223e0d708	2021-09-24	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

FDB020947

KNApSAcK ID

Not Available

Chemspider ID

35015092

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85104056

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for erythro-6,8-Tritriacontanediol (HMDB0041072)

MOL for HMDB0041072 (erythro-6,8-Tritriacontanediol)

3D MOL for HMDB0041072 (erythro-6,8-Tritriacontanediol)

3D SDF for HMDB0041072 (erythro-6,8-Tritriacontanediol)

3D-SDF for HMDB0041072 (erythro-6,8-Tritriacontanediol)

PDB for HMDB0041072 (erythro-6,8-Tritriacontanediol)

3D PDB for HMDB0041072 (erythro-6,8-Tritriacontanediol)

SMILES for HMDB0041072 (erythro-6,8-Tritriacontanediol)

INCHI for HMDB0041072 (erythro-6,8-Tritriacontanediol)

Structure for HMDB0041072 (erythro-6,8-Tritriacontanediol)

3D Structure for HMDB0041072 (erythro-6,8-Tritriacontanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra