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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:10:05 UTC

Update Date

2022-03-07 02:57:02 UTC

HMDB ID

HMDB0041478

Secondary Accession Numbers

HMDB41478

Metabolite Identification

Common Name

1-Tritriacontanol

Description

1-Tritriacontanol 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. Thus, 1-tritriacontanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1-Tritriacontanol.

Structure

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


  Mrv0541 05061312422D          

 34 33  0  0  0  0            999 V2000
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
 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 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END

HMDB0041478
     RDKit          3D
1-Tritriacontanol
102101  0  0  0  0  0  0  0  0999 V2000
   11.6170   -1.2292   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3146   -0.5309   -2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1480   -1.5533   -3.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409   -2.5070   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7199   -1.6824   -2.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -2.5844   -2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -2.0010   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057   -0.8825   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    0.4431   -1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    1.6315   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    1.7362    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    0.8407    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    1.0629    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    0.1537    3.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    0.4176    2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    1.8055    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    2.0508    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    1.1377    3.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.4376    3.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    1.3091    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691    1.6858    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    0.8001    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475    1.2422    2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7047    0.3695    2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078   -1.0521    2.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078   -1.4967    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145   -1.2427    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6417    0.1791    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0003    0.3698   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9625   -0.2691   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3270   -0.0240   -2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3523   -0.6498   -3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2928   -0.0927   -4.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3682   -0.7001   -5.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3090   -2.0833   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0254   -0.4551   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6787   -1.6548   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4655    0.1446   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1794    0.1797   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670   -0.9819   -4.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1005   -2.0660   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097   -2.9832   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9671   -3.2613   -3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7496   -3.0691   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.6840   -3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606   -2.8376   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832   -0.8908   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808   -1.2814   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5116    0.3777   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    1.9367   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164    2.5439   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    2.8336    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695    1.5897    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    1.1853    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -0.1923    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.9144    2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.1242    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4670    0.2149    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -0.3580    3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    2.5174    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.0639    4.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    2.0325    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    3.1148    3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.0664    3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1367    0.7934    3.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.2371    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0813   -0.5219   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3553   -0.5432   -4.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1599   -1.7577   -3.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3505    0.9899   -4.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2960   -0.3984   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1819   -1.2543   -6.0002 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
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 33101  1  0
 34102  1  0
M  END


  Mrv0541 05061312422D          

 34 33  0  0  0  0            999 V2000
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
 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 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041478

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C33H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34/h34H,2-33H2,1H3

> <INCHI_KEY>
ZERSFCCIRKUIFX-UHFFFAOYSA-N

> <FORMULA>
C33H68O

> <MOLECULAR_WEIGHT>
480.8924

> <EXACT_MASS>
480.527016798

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
70.9124840845214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontan-1-ol

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
13.697813231

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
155.5639

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritriacontan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041478
     RDKit          3D
1-Tritriacontanol
102101  0  0  0  0  0  0  0  0999 V2000
   11.6170   -1.2292   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3146   -0.5309   -2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1480   -1.5533   -3.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409   -2.5070   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7199   -1.6824   -2.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -2.5844   -2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -2.0010   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057   -0.8825   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    0.4431   -1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    1.6315   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    1.7362    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    0.8407    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    1.0629    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    0.1537    3.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    0.4176    2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    1.8055    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    2.0508    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    1.1377    3.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.4376    3.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    1.3091    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691    1.6858    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    0.8001    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475    1.2422    2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7047    0.3695    2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078   -1.0521    2.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078   -1.4967    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145   -1.2427    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6417    0.1791    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0003    0.3698   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3270   -0.0240   -2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3523   -0.6498   -3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1255   -0.1923    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8302    2.1242    2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.1921    4.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8510    2.5174    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7228    2.0325    1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5864    3.1148    3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.0664    3.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    1.3568    4.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007    2.4605    3.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2478    1.8600    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6542    1.7200    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    0.7934    3.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -0.2371    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8229    2.2675    2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774    1.3040    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2416    0.3781    3.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6380    0.8823    3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985   -1.4806    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7915   -2.6332    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      31.983  20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.321  20.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      75.994  20.775   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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   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                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0041478
HETATM    1  C1  UNL     1      11.617  -1.229  -0.863  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.315  -0.531  -2.174  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.148  -1.553  -3.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.041  -2.507  -2.935  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.720  -1.682  -2.864  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.586  -2.584  -2.563  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.247  -2.001  -2.585  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.806  -0.882  -1.723  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.396   0.443  -1.899  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.904   1.632  -1.183  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.899   1.736   0.274  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.962   0.841   1.000  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.076   1.063   2.517  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.107   0.154   3.195  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.658   0.418   2.819  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.253   1.805   3.178  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.817   2.051   2.822  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.151   1.138   3.522  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.582   1.438   3.172  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.925   1.309   1.728  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.369   1.686   1.529  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.294   0.800   2.304  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.748   1.242   2.091  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.705   0.370   2.863  1.00  0.00           C  
HETATM   25  C25 UNL     1      -6.708  -1.052   2.485  1.00  0.00           C  
HETATM   26  C26 UNL     1      -7.008  -1.497   1.128  1.00  0.00           C  
HETATM   27  C27 UNL     1      -8.314  -1.243   0.493  1.00  0.00           C  
HETATM   28  C28 UNL     1      -8.642   0.179   0.285  1.00  0.00           C  
HETATM   29  C29 UNL     1     -10.000   0.370  -0.426  1.00  0.00           C  
HETATM   30  C30 UNL     1      -9.963  -0.269  -1.767  1.00  0.00           C  
HETATM   31  C31 UNL     1     -11.327  -0.024  -2.425  1.00  0.00           C  
HETATM   32  C32 UNL     1     -11.352  -0.650  -3.793  1.00  0.00           C  
HETATM   33  C33 UNL     1     -10.293  -0.093  -4.692  1.00  0.00           C  
HETATM   34  O1  UNL     1     -10.368  -0.700  -5.947  1.00  0.00           O  
HETATM   35  H1  UNL     1      12.309  -2.083  -1.012  1.00  0.00           H  
HETATM   36  H2  UNL     1      12.025  -0.455  -0.179  1.00  0.00           H  
HETATM   37  H3  UNL     1      10.679  -1.655  -0.477  1.00  0.00           H  
HETATM   38  H4  UNL     1      10.466   0.145  -2.018  1.00  0.00           H  
HETATM   39  H5  UNL     1      12.179   0.180  -2.424  1.00  0.00           H  
HETATM   40  H6  UNL     1      10.867  -0.982  -4.182  1.00  0.00           H  
HETATM   41  H7  UNL     1      12.100  -2.066  -3.505  1.00  0.00           H  
HETATM   42  H8  UNL     1      10.210  -2.983  -1.945  1.00  0.00           H  
HETATM   43  H9  UNL     1       9.967  -3.261  -3.721  1.00  0.00           H  
HETATM   44  H10 UNL     1       8.652  -1.139  -3.794  1.00  0.00           H  
HETATM   45  H11 UNL     1       8.947  -1.048  -1.953  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.586  -3.495  -3.242  1.00  0.00           H  
HETATM   47  H13 UNL     1       7.750  -3.069  -1.541  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.990  -1.684  -3.663  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.461  -2.838  -2.430  1.00  0.00           H  
HETATM   50  H16 UNL     1       4.683  -0.891  -1.686  1.00  0.00           H  
HETATM   51  H17 UNL     1       6.081  -1.281  -0.662  1.00  0.00           H  
HETATM   52  H18 UNL     1       6.439   0.733  -2.996  1.00  0.00           H  
HETATM   53  H19 UNL     1       7.512   0.378  -1.654  1.00  0.00           H  
HETATM   54  H20 UNL     1       4.872   1.937  -1.591  1.00  0.00           H  
HETATM   55  H21 UNL     1       6.516   2.544  -1.560  1.00  0.00           H  
HETATM   56  H22 UNL     1       5.634   2.834   0.527  1.00  0.00           H  
HETATM   57  H23 UNL     1       6.969   1.590   0.645  1.00  0.00           H  
HETATM   58  H24 UNL     1       3.923   1.185   0.732  1.00  0.00           H  
HETATM   59  H25 UNL     1       5.125  -0.192   0.814  1.00  0.00           H  
HETATM   60  H26 UNL     1       6.106   0.914   2.846  1.00  0.00           H  
HETATM   61  H27 UNL     1       4.830   2.124   2.684  1.00  0.00           H  
HETATM   62  H28 UNL     1       4.235   0.192   4.305  1.00  0.00           H  
HETATM   63  H29 UNL     1       4.288  -0.927   2.947  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.467   0.215   1.754  1.00  0.00           H  
HETATM   65  H31 UNL     1       2.075  -0.358   3.378  1.00  0.00           H  
HETATM   66  H32 UNL     1       2.851   2.517   2.547  1.00  0.00           H  
HETATM   67  H33 UNL     1       2.445   2.064   4.240  1.00  0.00           H  
HETATM   68  H34 UNL     1       0.723   2.033   1.723  1.00  0.00           H  
HETATM   69  H35 UNL     1       0.586   3.115   3.115  1.00  0.00           H  
HETATM   70  H36 UNL     1       0.101   0.066   3.406  1.00  0.00           H  
HETATM   71  H37 UNL     1      -0.065   1.357   4.627  1.00  0.00           H  
HETATM   72  H38 UNL     1      -1.801   2.460   3.531  1.00  0.00           H  
HETATM   73  H39 UNL     1      -2.186   0.669   3.727  1.00  0.00           H  
HETATM   74  H40 UNL     1      -1.847   0.231   1.394  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.248   1.860   1.055  1.00  0.00           H  
HETATM   76  H42 UNL     1      -3.517   2.746   1.891  1.00  0.00           H  
HETATM   77  H43 UNL     1      -3.654   1.720   0.457  1.00  0.00           H  
HETATM   78  H44 UNL     1      -4.137   0.793   3.382  1.00  0.00           H  
HETATM   79  H45 UNL     1      -4.240  -0.237   1.890  1.00  0.00           H  
HETATM   80  H46 UNL     1      -5.823   2.267   2.503  1.00  0.00           H  
HETATM   81  H47 UNL     1      -5.977   1.304   1.013  1.00  0.00           H  
HETATM   82  H48 UNL     1      -6.242   0.378   3.929  1.00  0.00           H  
HETATM   83  H49 UNL     1      -7.638   0.882   3.019  1.00  0.00           H  
HETATM   84  H50 UNL     1      -5.698  -1.481   2.778  1.00  0.00           H  
HETATM   85  H51 UNL     1      -7.485  -1.551   3.167  1.00  0.00           H  
HETATM   86  H52 UNL     1      -6.792  -2.633   1.120  1.00  0.00           H  
HETATM   87  H53 UNL     1      -6.165  -1.134   0.457  1.00  0.00           H  
HETATM   88  H54 UNL     1      -8.356  -1.769  -0.517  1.00  0.00           H  
HETATM   89  H55 UNL     1      -9.160  -1.774   1.048  1.00  0.00           H  
HETATM   90  H56 UNL     1      -7.875   0.694  -0.343  1.00  0.00           H  
HETATM   91  H57 UNL     1      -8.758   0.799   1.191  1.00  0.00           H  
HETATM   92  H58 UNL     1     -10.129   1.449  -0.534  1.00  0.00           H  
HETATM   93  H59 UNL     1     -10.760  -0.073   0.266  1.00  0.00           H  
HETATM   94  H60 UNL     1      -9.785  -1.346  -1.778  1.00  0.00           H  
HETATM   95  H61 UNL     1      -9.200   0.277  -2.370  1.00  0.00           H  
HETATM   96  H62 UNL     1     -12.081  -0.522  -1.784  1.00  0.00           H  
HETATM   97  H63 UNL     1     -11.492   1.063  -2.481  1.00  0.00           H  
HETATM   98  H64 UNL     1     -12.355  -0.543  -4.246  1.00  0.00           H  
HETATM   99  H65 UNL     1     -11.160  -1.758  -3.678  1.00  0.00           H  
HETATM  100  H66 UNL     1     -10.351   0.990  -4.798  1.00  0.00           H  
HETATM  101  H67 UNL     1      -9.296  -0.398  -4.267  1.00  0.00           H  
HETATM  102  H68 UNL     1     -11.182  -1.254  -6.000  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18   68   69
CONECT   18   19   70   71
CONECT   19   20   72   73
CONECT   20   21   74   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   80   81
CONECT   24   25   82   83
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34  102
END

HMDB0041478
     RDKit          3D
1-Tritriacontanol
102101  0  0  0  0  0  0  0  0999 V2000
   11.6170   -1.2292   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3146   -0.5309   -2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1480   -1.5533   -3.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409   -2.5070   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7199   -1.6824   -2.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5857   -2.5844   -2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -2.0010   -2.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057   -0.8825   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    0.4431   -1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    1.6315   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    1.7362    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    0.8407    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    1.0629    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065    0.1537    3.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    0.4176    2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    1.8055    3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    2.0508    2.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    1.1377    3.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.4376    3.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247    1.3091    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691    1.6858    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    0.8001    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475    1.2422    2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7047    0.3695    2.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078   -1.0521    2.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0078   -1.4967    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145   -1.2427    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6417    0.1791    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0003    0.3698   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9625   -0.2691   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3270   -0.0240   -2.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3523   -0.6498   -3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2928   -0.0927   -4.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3682   -0.7001   -5.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3090   -2.0833   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0254   -0.4551   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6787   -1.6548   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4655    0.1446   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1794    0.1797   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670   -0.9819   -4.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1005   -2.0660   -3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2097   -2.9832   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9671   -3.2613   -3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6521   -1.1394   -3.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -1.0478   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861   -3.4950   -3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496   -3.0691   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.6840   -3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606   -2.8376   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832   -0.8908   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808   -1.2814   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391    0.7332   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5116    0.3777   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    1.9367   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164    2.5439   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    2.8336    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695    1.5897    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    1.1853    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1602   -1.7736    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1819   -1.2543   -6.0002 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

Value	Source
N-Tritriacontanol	MetaCyc, HMDB
Tritriacontanol	HMDB

Chemical Formula

C₃₃H₆₈O

Average Molecular Weight

480.8924

Monoisotopic Molecular Weight

480.527016798

IUPAC Name

tritriacontan-1-ol

Traditional Name

tritriacontan-1-ol

CAS Registry Number

71353-61-2

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C33H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34/h34H,2-33H2,1H3

InChI Key

ZERSFCCIRKUIFX-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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a long-chain alcohol (CPD-8512 )
a primary alcohol (CPD-8512 )
a fatty alcohol (CPD-8512 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041478)
Cell membrane (HMDB: HMDB0041478)

Biofluid or Excreta

Urine (HMDB: HMDB0041478)

Cellular substructure

Extracellular (HMDB: HMDB0041478)
Membrane (HMDB: HMDB0041478)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041478)

Source

Endogenous

Endogenous (HMDB: HMDB0041478)

Plant

Plant (HMDB: HMDB0041478)

Animal

Animal (HMDB: HMDB0041478)

Exogenous

Food

Food (HMDB: HMDB0041478)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041478)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041478)

Cellular process

Cell signaling (HMDB: HMDB0041478)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041478)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041478)

Nutrient

Nutrient (HMDB: HMDB0041478)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041478)

Emulsifier (HMDB: HMDB0041478)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	88.6 °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	1.1e-05 g/L	ALOGPS
logP	10.74	ALOGPS
logP	13.7	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	155.56 m³·mol⁻¹	ChemAxon
Polarizability	70.91 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]+	231.469	31661259
DarkChem	[M-H]-	232.697	31661259
DeepCCS	[M+H]+	221.652	30932474
DeepCCS	[M-H]-	219.266	30932474
DeepCCS	[M-2H]-	252.304	30932474
DeepCCS	[M+Na]+	227.994	30932474
AllCCS	[M+H]+	249.1	32859911
AllCCS	[M+H-H2O]+	247.6	32859911
AllCCS	[M+NH4]+	250.4	32859911
AllCCS	[M+Na]+	250.8	32859911
AllCCS	[M-H]-	231.8	32859911
AllCCS	[M+Na-2H]-	234.9	32859911
AllCCS	[M+HCOO]-	238.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Tritriacontanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	2999.0	Standard polar	33892256
1-Tritriacontanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3466.8	Standard non polar	33892256
1-Tritriacontanol	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3628.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Tritriacontanol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	3620.6	Semi standard non polar	33892256
1-Tritriacontanol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	3894.3	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 - 1-Tritriacontanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-3950000000-df448291d5538bbb7c2d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Tritriacontanol GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9840020000-4f0c5a6730631935417c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Tritriacontanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Tritriacontanol 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 - 1-Tritriacontanol 10V, Positive-QTOF	splash10-03e9-0000900000-8c5b48accf54f6952d23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 20V, Positive-QTOF	splash10-03e9-3544900000-4423b966db16ee7d7476	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 40V, Positive-QTOF	splash10-0006-9887400000-faf7dd4fe5077abd8ba2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 10V, Negative-QTOF	splash10-004i-0000900000-dd0536b1468553fa4c70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 20V, Negative-QTOF	splash10-004i-0000900000-dd24b8f895f6b174f485	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 40V, Negative-QTOF	splash10-01ow-6424900000-d3fdd0a1b69d97ff8092	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 10V, Positive-QTOF	splash10-001i-2000900000-0be9e0990e65009e8f1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 20V, Positive-QTOF	splash10-053r-9000500000-a996f432447cafab2daa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 40V, Positive-QTOF	splash10-0a4l-9000000000-033acce11a8f5c67fe16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 10V, Negative-QTOF	splash10-004i-0000900000-834911ebc6be85020f54	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 20V, Negative-QTOF	splash10-004i-0000900000-d9d3b9f11817595af56d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Tritriacontanol 40V, Negative-QTOF	splash10-056r-4101900000-76b1bbcc2f7fc22e6cf2	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB021441

KNApSAcK ID

C00053869

Chemspider ID

137513

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156150

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 1-Tritriacontanol (HMDB0041478)

MOL for HMDB0041478 (1-Tritriacontanol)

3D MOL for HMDB0041478 (1-Tritriacontanol)

3D SDF for HMDB0041478 (1-Tritriacontanol)

3D-SDF for HMDB0041478 (1-Tritriacontanol)

PDB for HMDB0041478 (1-Tritriacontanol)

3D PDB for HMDB0041478 (1-Tritriacontanol)

SMILES for HMDB0041478 (1-Tritriacontanol)

INCHI for HMDB0041478 (1-Tritriacontanol)

Structure for HMDB0041478 (1-Tritriacontanol)

3D Structure for HMDB0041478 (1-Tritriacontanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra