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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:46:50 UTC

Update Date

2022-03-07 02:53:57 UTC

HMDB ID

HMDB0034005

Secondary Accession Numbers

HMDB34005

Metabolite Identification

Common Name

Dotriacontane

Description

Dotriacontane, also known as bicetyl or CH3-[CH2]30-CH3, 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, dotriacontane is considered to be a hydrocarbon. Dotriacontane has been detected, but not quantified in, several different foods, such as papayas (Carica papaya), green tea, herbal tea, black tea, and garden tomato (var.). This could make dotriacontane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dotriacontane.

Structure

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


  Mrv1652303202019012D          

 32 31  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   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  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  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
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
M  END

HMDB0034005
     RDKit          3D
Dotriacontane
 98 97  0  0  0  0  0  0  0  0999 V2000
  -11.2670    2.9182    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3345    1.9429    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6904    0.5514    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6129    0.6112    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8837   -0.6998    2.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2290   -1.1342    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2366   -0.1477    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748    0.1256    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520   -1.1191    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2792   -0.8928   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4949   -0.1369   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -0.0280   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    1.3451   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9134    1.4446   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7580    0.5168    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.5827   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6998    0.8126    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4656    2.1715    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
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M  END


  Mrv1652303202019012D          

 32 31  0  0  0  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   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  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  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
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034005

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3

> <INCHI_KEY>
QHMGJGNTMQDRQA-UHFFFAOYSA-N

> <FORMULA>
C32H66

> <MOLECULAR_WEIGHT>
450.8664

> <EXACT_MASS>
450.516452112

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
67.71147818086413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontane

> <ALOGPS_LOGP>
11.07

> <JCHEM_LOGP>
14.689923182666668

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
149.0342

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034005
     RDKit          3D
Dotriacontane
 98 97  0  0  0  0  0  0  0  0999 V2000
  -11.2670    2.9182    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3345    1.9429    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6904    0.5514    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6129    0.6112    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8837   -0.6998    2.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2290   -1.1342    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2366   -0.1477    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748    0.1256    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520   -1.1191    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -1.7018    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -0.7357   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.3586   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2574   -1.0045   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -0.3739   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -1.4000   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -2.2058   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -1.6662   -2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.8928   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    0.4464   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    0.7377   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -0.1369   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -0.0280   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    1.3451   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9134    1.4446   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7580    0.5168    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.5827   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569   -0.4033    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4313   -0.4758    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734    0.8608    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8568    1.2732    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6655    3.8348    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4830    2.4202    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8006    3.2733    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7176    2.1683    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1845    1.9282    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4578   -0.1820    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1125    0.8383    3.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8383    1.3706    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7197   -2.1165    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0193   -1.2724    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596   -0.5233   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6955    0.8444    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874    0.9491    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792    0.4785    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4433   -0.8950    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055   -1.8777    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -2.6187    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502   -2.0583    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220   -0.5937    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    0.2496   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -2.3503   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -1.5942   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.4666   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -0.9167   -3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.6761   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    0.7647   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -1.5863   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -1.7193   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.1277    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.4225   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -2.1426    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.0230    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -2.9375   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -2.9516   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -1.1502   -3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -2.6080   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -0.8446   -3.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -1.5828   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    1.1660   -2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    0.8227   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    1.8326   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.8327   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -1.1890   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    0.2040    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.2798   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077   -0.8025    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    2.0699   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    1.6379    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    2.4784   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    1.2028   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716   -0.5551   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    0.8126    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107    1.6197   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3110    0.2752   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424   -1.4183    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7345   -0.2642    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5669   -0.8220   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545   -1.2374    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6367    1.5984   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1762    0.7935    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288    0.4201    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7738    1.5698    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4656    2.1715    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
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 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 32 98  1  0
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      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      54.847  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      53.513   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.179  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      50.846   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.512  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.178   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   32                                                       
CONECT   32   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0034005
HETATM    1  C1  UNL     1     -11.267   2.918   0.876  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.334   1.943   1.250  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.690   0.551   1.326  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.613   0.611   2.365  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.884  -0.700   2.558  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.229  -1.134   1.268  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.237  -0.148   0.756  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.075   0.126   1.657  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.252  -1.119   1.932  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.709  -1.702   0.641  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.845  -0.736  -0.102  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.348  -1.359  -1.389  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.498  -0.436  -2.186  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.256   0.060  -1.566  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.257  -1.005  -1.196  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.025  -0.374  -0.583  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.024  -1.400  -0.207  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.498  -2.206  -1.334  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.084  -1.666  -2.546  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.279  -0.893  -2.716  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.592   0.446  -2.268  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.591   0.738  -0.810  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.495  -0.137  -0.016  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.924  -0.028  -0.455  1.00  0.00           C  
HETATM   25  C25 UNL     1       6.456   1.345  -0.282  1.00  0.00           C  
HETATM   26  C26 UNL     1       7.913   1.445  -0.729  1.00  0.00           C  
HETATM   27  C27 UNL     1       8.758   0.517   0.073  1.00  0.00           C  
HETATM   28  C28 UNL     1      10.224   0.583  -0.334  1.00  0.00           C  
HETATM   29  C29 UNL     1      10.957  -0.403   0.541  1.00  0.00           C  
HETATM   30  C30 UNL     1      12.431  -0.476   0.262  1.00  0.00           C  
HETATM   31  C31 UNL     1      13.073   0.861   0.485  1.00  0.00           C  
HETATM   32  C32 UNL     1      12.857   1.273   1.918  1.00  0.00           C  
HETATM   33  H1  UNL     1     -11.666   3.835   0.389  1.00  0.00           H  
HETATM   34  H2  UNL     1     -10.483   2.420   0.302  1.00  0.00           H  
HETATM   35  H3  UNL     1     -10.801   3.273   1.833  1.00  0.00           H  
HETATM   36  H4  UNL     1     -12.718   2.168   2.253  1.00  0.00           H  
HETATM   37  H5  UNL     1     -13.185   1.928   0.530  1.00  0.00           H  
HETATM   38  H6  UNL     1     -12.458  -0.182   1.678  1.00  0.00           H  
HETATM   39  H7  UNL     1     -11.295   0.276   0.338  1.00  0.00           H  
HETATM   40  H8  UNL     1     -11.113   0.838   3.353  1.00  0.00           H  
HETATM   41  H9  UNL     1      -9.838   1.371   2.144  1.00  0.00           H  
HETATM   42  H10 UNL     1     -10.589  -1.519   2.855  1.00  0.00           H  
HETATM   43  H11 UNL     1      -9.155  -0.535   3.375  1.00  0.00           H  
HETATM   44  H12 UNL     1      -8.720  -2.117   1.374  1.00  0.00           H  
HETATM   45  H13 UNL     1     -10.019  -1.272   0.511  1.00  0.00           H  
HETATM   46  H14 UNL     1      -7.860  -0.523  -0.223  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.696   0.844   0.523  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.487   0.949   1.241  1.00  0.00           H  
HETATM   49  H17 UNL     1      -7.479   0.479   2.635  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.443  -0.895   2.647  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.906  -1.878   2.388  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.143  -2.619   0.948  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.550  -2.058   0.023  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.922  -0.594   0.535  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.277   0.250  -0.239  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.883  -2.350  -1.210  1.00  0.00           H  
HETATM   57  H25 UNL     1      -5.255  -1.594  -2.023  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.134   0.467  -2.429  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.291  -0.917  -3.164  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.495   0.676  -0.657  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.768   0.765  -2.269  1.00  0.00           H  
HETATM   62  H30 UNL     1      -0.909  -1.586  -2.062  1.00  0.00           H  
HETATM   63  H31 UNL     1      -1.746  -1.719  -0.506  1.00  0.00           H  
HETATM   64  H32 UNL     1      -0.326   0.128   0.383  1.00  0.00           H  
HETATM   65  H33 UNL     1       0.367   0.422  -1.233  1.00  0.00           H  
HETATM   66  H34 UNL     1       0.410  -2.143   0.450  1.00  0.00           H  
HETATM   67  H35 UNL     1       1.745  -1.023   0.510  1.00  0.00           H  
HETATM   68  H36 UNL     1       2.266  -2.937  -0.887  1.00  0.00           H  
HETATM   69  H37 UNL     1       0.656  -2.952  -1.584  1.00  0.00           H  
HETATM   70  H38 UNL     1       1.261  -1.150  -3.195  1.00  0.00           H  
HETATM   71  H39 UNL     1       2.226  -2.608  -3.241  1.00  0.00           H  
HETATM   72  H40 UNL     1       3.445  -0.845  -3.887  1.00  0.00           H  
HETATM   73  H41 UNL     1       4.225  -1.583  -2.510  1.00  0.00           H  
HETATM   74  H42 UNL     1       2.880   1.166  -2.814  1.00  0.00           H  
HETATM   75  H43 UNL     1       4.593   0.823  -2.717  1.00  0.00           H  
HETATM   76  H44 UNL     1       3.963   1.833  -0.716  1.00  0.00           H  
HETATM   77  H45 UNL     1       2.583   0.833  -0.394  1.00  0.00           H  
HETATM   78  H46 UNL     1       4.119  -1.189  -0.073  1.00  0.00           H  
HETATM   79  H47 UNL     1       4.439   0.204   1.060  1.00  0.00           H  
HETATM   80  H48 UNL     1       5.952  -0.280  -1.554  1.00  0.00           H  
HETATM   81  H49 UNL     1       6.508  -0.802   0.103  1.00  0.00           H  
HETATM   82  H50 UNL     1       5.858   2.070  -0.868  1.00  0.00           H  
HETATM   83  H51 UNL     1       6.384   1.638   0.785  1.00  0.00           H  
HETATM   84  H52 UNL     1       8.268   2.478  -0.538  1.00  0.00           H  
HETATM   85  H53 UNL     1       7.946   1.203  -1.822  1.00  0.00           H  
HETATM   86  H54 UNL     1       8.472  -0.555  -0.069  1.00  0.00           H  
HETATM   87  H55 UNL     1       8.700   0.813   1.138  1.00  0.00           H  
HETATM   88  H56 UNL     1      10.611   1.620  -0.199  1.00  0.00           H  
HETATM   89  H57 UNL     1      10.311   0.275  -1.392  1.00  0.00           H  
HETATM   90  H58 UNL     1      10.542  -1.418   0.281  1.00  0.00           H  
HETATM   91  H59 UNL     1      10.735  -0.264   1.616  1.00  0.00           H  
HETATM   92  H60 UNL     1      12.567  -0.822  -0.787  1.00  0.00           H  
HETATM   93  H61 UNL     1      12.854  -1.237   0.944  1.00  0.00           H  
HETATM   94  H62 UNL     1      12.637   1.598  -0.195  1.00  0.00           H  
HETATM   95  H63 UNL     1      14.176   0.793   0.317  1.00  0.00           H  
HETATM   96  H64 UNL     1      13.029   0.420   2.610  1.00  0.00           H  
HETATM   97  H65 UNL     1      11.774   1.570   2.002  1.00  0.00           H  
HETATM   98  H66 UNL     1      13.466   2.171   2.195  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   62   63
CONECT   16   17   64   65
CONECT   17   18   66   67
CONECT   18   19   68   69
CONECT   19   20   70   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   82   83
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   96   97   98
END

HMDB0034005
     RDKit          3D
Dotriacontane
 98 97  0  0  0  0  0  0  0  0999 V2000
  -11.2670    2.9182    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3345    1.9429    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6904    0.5514    1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6129    0.6112    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8837   -0.6998    2.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2290   -1.1342    1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2366   -0.1477    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0748    0.1256    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520   -1.1191    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -1.7018    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -0.7357   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -1.3586   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984   -0.4358   -2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    0.0598   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -1.0045   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -0.3739   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239   -1.4000   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -2.2058   -1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -1.6662   -2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.8928   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    0.4464   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    0.7377   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -0.1369   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245   -0.0280   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    1.3451   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9134    1.4446   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7580    0.5168    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.5827   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569   -0.4033    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4313   -0.4758    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734    0.8608    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8568    1.2732    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6655    3.8348    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4830    2.4202    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8006    3.2733    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7176    2.1683    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1845    1.9282    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4578   -0.1820    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2955    0.2758    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1125    0.8383    3.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8383    1.3706    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5890   -1.5193    2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1546   -0.5349    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7197   -2.1165    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0193   -1.2724    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596   -0.5233   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6955    0.8444    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4874    0.9491    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4792    0.4785    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4433   -0.8950    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055   -1.8777    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -2.6187    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502   -2.0583    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220   -0.5937    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2765    0.2496   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -2.3503   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -1.5942   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.4666   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907   -0.9167   -3.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.6761   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    0.7647   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -1.5863   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -1.7193   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.1277    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3673    0.4225   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -2.1426    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.0230    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -2.9375   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560   -2.9516   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -1.1502   -3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -2.6080   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -0.8446   -3.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -1.5828   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803    1.1660   -2.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    0.8227   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    1.8326   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.8327   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -1.1890   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    0.2040    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.2798   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077   -0.8025    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    2.0699   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837    1.6379    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    2.4784   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    1.2028   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716   -0.5551   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    0.8126    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6107    1.6197   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3110    0.2752   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424   -1.4183    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7345   -0.2642    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5669   -0.8220   -0.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545   -1.2374    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6367    1.5984   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1762    0.7935    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0288    0.4201    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7738    1.5698    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4656    2.1715    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 32 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bicetyl	ChEBI
CH3-[CH2]30-CH3	ChEBI
N-Dotriacontane	ChEBI
Dicetyl	HMDB
Lacceran	HMDB

Chemical Formula

C₃₂H₆₆

Average Molecular Weight

450.8664

Monoisotopic Molecular Weight

450.516452112

IUPAC Name

dotriacontane

Traditional Name

dotriacontane

CAS Registry Number

544-85-4

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3

InChI Key

QHMGJGNTMQDRQA-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

long-chain alkane (CHEBI:36020 )
Hydrocarbons (LMFA11000570 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034005)
Cell membrane (HMDB: HMDB0034005)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034005)

Source

Exogenous

Exogenous (HMDB: HMDB0034005)

Food

Food (HMDB: HMDB0034005)

Fruit

Tropical fruit

Coconut (FooDB: FOOD00336)
Papaya (FooDB: FOOD00041)

Tea

Vegetable

Fruit vegetable

Garden tomato (var.) (FooDB: FOOD00173)

Endogenous

Plant

Plant (HMDB: HMDB0034005)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034005)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	74 - 75 °C	Not Available
Boiling Point	466.00 to 467.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	8.3e-12 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	17.011 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.4e-06 g/L	ALOGPS
logP	11.07	ALOGPS
logP	14.69	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	29	ChemAxon
Refractivity	149.03 m³·mol⁻¹	ChemAxon
Polarizability	67.71 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]+	224.042	31661259
DarkChem	[M-H]-	225.563	31661259
DeepCCS	[M+H]+	216.009	30932474
DeepCCS	[M-H]-	213.478	30932474
DeepCCS	[M-2H]-	246.662	30932474
DeepCCS	[M+Na]+	222.352	30932474
AllCCS	[M+H]+	243.3	32859911
AllCCS	[M+H-H2O]+	241.7	32859911
AllCCS	[M+NH4]+	244.8	32859911
AllCCS	[M+Na]+	245.2	32859911
AllCCS	[M-H]-	222.0	32859911
AllCCS	[M+Na-2H]-	225.3	32859911
AllCCS	[M+HCOO]-	229.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.24 minutes	32390414
Predicted by Siyang on May 30, 2022	47.192 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	72.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5310.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1556.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	556.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	889.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1003.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2022.1 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	1989.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	144.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4361.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1166.2 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	3545.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1704.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1097.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1533.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1164.5 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	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dotriacontane	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	3233.4	Standard polar	33892256
Dotriacontane	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	3238.8	Standard non polar	33892256
Dotriacontane	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	3200.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Dotriacontane GC-MS (Non-derivatized)	splash10-00dr-9300000000-8577d09fa353415a0cec	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Dotriacontane GC-MS (Non-derivatized)	splash10-00dr-9300000000-8577d09fa353415a0cec	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dotriacontane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-9887200000-a67e6b6ae47f17f813aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dotriacontane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dotriacontane 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 - Dotriacontane 10V, Positive-QTOF	splash10-0udi-0000900000-9c9f73d94bbf095db07e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 20V, Positive-QTOF	splash10-0udi-5777900000-0414f587a458a902e8b4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 40V, Positive-QTOF	splash10-052f-7799200000-7674fae233a13b6ab7da	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 10V, Negative-QTOF	splash10-0002-0000900000-42b2440a289ec16559a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 20V, Negative-QTOF	splash10-0002-0000900000-1deb8be43fb4cd9dd021	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 40V, Negative-QTOF	splash10-001m-5779600000-bebaa449b7978d5cad33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 10V, Negative-QTOF	splash10-0002-0000900000-7515811ca15197029288	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 20V, Negative-QTOF	splash10-0002-0000900000-7515811ca15197029288	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 40V, Negative-QTOF	splash10-0002-2205900000-7a4dca374b5cdc4c46b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 10V, Positive-QTOF	splash10-0udi-2000900000-51a03e17b182e1993f70	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 20V, Positive-QTOF	splash10-0pi3-9001300000-9a5a559f4644ef478099	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dotriacontane 40V, Positive-QTOF	splash10-0a4l-9000000000-261df280fbe767ef3341	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

FDB012240

KNApSAcK ID

C00034834

Chemspider ID

10542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Higher alkanes

METLIN ID

Not Available

PubChem Compound

11008

PDB ID

Not Available

ChEBI ID

36020

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1242301

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Dotriacontane (HMDB0034005)

MOL for HMDB0034005 (Dotriacontane)

3D MOL for HMDB0034005 (Dotriacontane)

3D SDF for HMDB0034005 (Dotriacontane)

3D-SDF for HMDB0034005 (Dotriacontane)

PDB for HMDB0034005 (Dotriacontane)

3D PDB for HMDB0034005 (Dotriacontane)

SMILES for HMDB0034005 (Dotriacontane)

INCHI for HMDB0034005 (Dotriacontane)

Structure for HMDB0034005 (Dotriacontane)

3D Structure for HMDB0034005 (Dotriacontane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra