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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:18:30 UTC

Update Date

2021-09-23 21:18:31 UTC

HMDB ID

HMDB0302868

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Methyltriacontane

Description

4-Methyltriacontane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 4-methyltriacontane is considered to be a hydrocarbon lipid molecule. 4-Methyltriacontane can be found in pepper (spice), which makes 4-methyltriacontane a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533004161509272D          

 31 30  0  0  0  0            999 V2000
   14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0302868
     RDKit          3D
4-Methyltriacontane
 95 94  0  0  0  0  0  0  0  0999 V2000
   -8.3117   -1.4646    4.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6148   -1.4094    4.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4144   -2.1357    2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085   -1.4682    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791   -2.1633    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043   -1.5336   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -1.5253    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.9032   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    0.5166   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    1.1514   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    2.5559   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    3.3362   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    3.5030   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    4.3115   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    3.6742   -4.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    2.3380   -4.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0703   -3.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    2.2767   -2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    1.8885   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    0.4681   -2.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -0.4580   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -0.2832   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -0.5678   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -0.3973    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868   -0.6636    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006   -2.0294    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -2.2933    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -3.7709    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6997   -1.1996    3.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3271    0.0504    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1303    4.4163   -4.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    1.9655   -5.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7322    2.5678   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    2.1024   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    0.1849   -3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    0.3058   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1106    0.0772   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8083    0.0635    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 95  1  0
M  END


  Mrv1533004161509272D          

 31 30  0  0  0  0            999 V2000
   14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302868

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H64/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31(3)29-5-2/h31H,4-30H2,1-3H3

> <INCHI_KEY>
PDOXLYSOIKAFIT-UHFFFAOYSA-N

> <FORMULA>
C31H64

> <MOLECULAR_WEIGHT>
436.853

> <EXACT_MASS>
436.500802061

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
65.20015003226342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyltriacontane

> <ALOGPS_LOGP>
11.11

> <JCHEM_LOGP>
14.087804948999999

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
144.3808

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyltriacontane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302868
     RDKit          3D
4-Methyltriacontane
 95 94  0  0  0  0  0  0  0  0999 V2000
   -8.3117   -1.4646    4.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6148   -1.4094    4.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4144   -2.1357    2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085   -1.4682    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791   -2.1633    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043   -1.5336   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -1.5253    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.9032   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    0.5166   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    1.1514   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    2.5559   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    3.3362   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    3.5030   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    4.3115   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    3.6742   -4.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    2.3380   -4.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0703   -3.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    2.2767   -2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    1.8885   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    0.4681   -2.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -0.4580   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -0.2832   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -0.5678   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -0.3973    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868   -0.6636    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006   -2.0294    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -2.2933    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -3.7709    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7354   -2.3492    2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997   -1.1996    3.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3271    0.0504    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251   -2.4590    4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5023   -1.3068    5.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6092   -0.6753    4.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4466   -1.8562    4.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8476   -0.3466    3.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3946   -2.0657    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2285   -3.1964    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5709   -0.3992    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3935   -1.5358    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0400   -2.0388    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9700   -3.2546    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456   -0.4883   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701   -2.1080   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -2.5723    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907   -0.9677    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.4316   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.9220    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414    1.1658    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8134    0.5211   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.1958   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    0.5571   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    2.5266   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923    3.0956   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    4.3535   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    2.8203   -3.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    2.5359   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    4.0685   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    5.2710   -3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    4.6450   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    3.6583   -4.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    4.4163   -4.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    1.9655   -5.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    1.5474   -3.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    2.5426   -4.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    0.9564   -4.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    1.5779   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    3.3088   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.5678   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    2.1024   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    0.1849   -3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    0.3058   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -1.5034   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.3818   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    0.7125    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -1.0653    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -1.6212   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    0.0772   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    0.6647    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.0224    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    0.0635    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5195   -0.3296    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -2.8266    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -2.2429    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7803   -1.7141    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525   -3.8297   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -3.9794    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480   -4.4189    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -2.5968    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3068   -3.2425    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989   -0.9826    4.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256   -1.5173    4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759    0.0343    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7067    0.9162    3.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703    0.1906    3.4548 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
 27 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 31 95  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      27.363  17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      62.038  15.798   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+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   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0302868
HETATM    1  C1  UNL     1      -8.312  -1.465   4.855  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.615  -1.409   4.082  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.414  -2.136   2.772  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.309  -1.468   1.976  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.079  -2.163   0.664  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.004  -1.534  -0.152  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.685  -1.525   0.538  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.579  -0.903  -0.281  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.920   0.517  -0.607  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.794   1.151  -1.434  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.199   2.556  -1.734  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.205   3.336  -2.544  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.863   3.503  -1.915  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.976   4.311  -2.850  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.763   3.674  -4.158  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.162   2.338  -4.254  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.223   2.070  -3.815  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.622   2.277  -2.413  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.100   1.889  -2.271  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.392   0.468  -2.597  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.640  -0.458  -1.682  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.974  -0.283  -0.236  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.463  -0.568  -0.054  1.00  0.00           C  
HETATM   24  C24 UNL     1       4.798  -0.397   1.390  1.00  0.00           C  
HETATM   25  C25 UNL     1       6.287  -0.664   1.591  1.00  0.00           C  
HETATM   26  C26 UNL     1       6.701  -2.029   1.212  1.00  0.00           C  
HETATM   27  C27 UNL     1       8.147  -2.293   1.394  1.00  0.00           C  
HETATM   28  C28 UNL     1       8.317  -3.771   0.854  1.00  0.00           C  
HETATM   29  C29 UNL     1       8.735  -2.349   2.737  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.700  -1.200   3.656  1.00  0.00           C  
HETATM   31  C31 UNL     1       9.327   0.050   3.118  1.00  0.00           C  
HETATM   32  H1  UNL     1      -7.825  -2.459   4.654  1.00  0.00           H  
HETATM   33  H2  UNL     1      -8.502  -1.307   5.922  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.609  -0.675   4.515  1.00  0.00           H  
HETATM   35  H4  UNL     1     -10.447  -1.856   4.646  1.00  0.00           H  
HETATM   36  H5  UNL     1      -9.848  -0.347   3.880  1.00  0.00           H  
HETATM   37  H6  UNL     1     -10.395  -2.066   2.221  1.00  0.00           H  
HETATM   38  H7  UNL     1      -9.228  -3.196   2.966  1.00  0.00           H  
HETATM   39  H8  UNL     1      -8.571  -0.399   1.848  1.00  0.00           H  
HETATM   40  H9  UNL     1      -7.393  -1.536   2.601  1.00  0.00           H  
HETATM   41  H10 UNL     1      -9.040  -2.039   0.080  1.00  0.00           H  
HETATM   42  H11 UNL     1      -7.970  -3.255   0.784  1.00  0.00           H  
HETATM   43  H12 UNL     1      -7.346  -0.488  -0.403  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.870  -2.108  -1.107  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.446  -2.572   0.816  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.791  -0.968   1.512  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.407  -1.432  -1.223  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.650  -0.922   0.329  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.041   1.166   0.276  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.813   0.521  -1.283  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.911   1.196  -0.744  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.563   0.557  -2.319  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.138   2.527  -2.366  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.492   3.096  -0.813  1.00  0.00           H  
HETATM   55  H24 UNL     1      -3.644   4.354  -2.693  1.00  0.00           H  
HETATM   56  H25 UNL     1      -3.045   2.820  -3.531  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.337   2.536  -1.772  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.888   4.068  -0.960  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.593   5.271  -3.088  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.108   4.645  -2.329  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.711   3.658  -4.775  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.130   4.416  -4.770  1.00  0.00           H  
HETATM   63  H32 UNL     1      -0.202   1.966  -5.343  1.00  0.00           H  
HETATM   64  H33 UNL     1      -0.854   1.547  -3.771  1.00  0.00           H  
HETATM   65  H34 UNL     1       1.957   2.543  -4.532  1.00  0.00           H  
HETATM   66  H35 UNL     1       1.385   0.956  -4.028  1.00  0.00           H  
HETATM   67  H36 UNL     1       1.055   1.578  -1.744  1.00  0.00           H  
HETATM   68  H37 UNL     1       1.581   3.309  -2.061  1.00  0.00           H  
HETATM   69  H38 UNL     1       3.732   2.568  -2.899  1.00  0.00           H  
HETATM   70  H39 UNL     1       3.370   2.102  -1.219  1.00  0.00           H  
HETATM   71  H40 UNL     1       3.148   0.185  -3.644  1.00  0.00           H  
HETATM   72  H41 UNL     1       4.497   0.306  -2.524  1.00  0.00           H  
HETATM   73  H42 UNL     1       2.969  -1.503  -1.956  1.00  0.00           H  
HETATM   74  H43 UNL     1       1.565  -0.382  -1.903  1.00  0.00           H  
HETATM   75  H44 UNL     1       2.701   0.713   0.163  1.00  0.00           H  
HETATM   76  H45 UNL     1       2.424  -1.065   0.327  1.00  0.00           H  
HETATM   77  H46 UNL     1       4.580  -1.621  -0.430  1.00  0.00           H  
HETATM   78  H47 UNL     1       5.111   0.077  -0.650  1.00  0.00           H  
HETATM   79  H48 UNL     1       4.649   0.665   1.647  1.00  0.00           H  
HETATM   80  H49 UNL     1       4.172  -1.022   2.031  1.00  0.00           H  
HETATM   81  H50 UNL     1       6.808   0.064   0.892  1.00  0.00           H  
HETATM   82  H51 UNL     1       6.520  -0.330   2.593  1.00  0.00           H  
HETATM   83  H52 UNL     1       6.153  -2.827   1.789  1.00  0.00           H  
HETATM   84  H53 UNL     1       6.376  -2.243   0.148  1.00  0.00           H  
HETATM   85  H54 UNL     1       8.780  -1.714   0.667  1.00  0.00           H  
HETATM   86  H55 UNL     1       7.853  -3.830  -0.151  1.00  0.00           H  
HETATM   87  H56 UNL     1       9.403  -3.979   0.858  1.00  0.00           H  
HETATM   88  H57 UNL     1       7.748  -4.419   1.533  1.00  0.00           H  
HETATM   89  H58 UNL     1       9.842  -2.597   2.586  1.00  0.00           H  
HETATM   90  H59 UNL     1       8.307  -3.242   3.282  1.00  0.00           H  
HETATM   91  H60 UNL     1       7.799  -0.983   4.211  1.00  0.00           H  
HETATM   92  H61 UNL     1       9.426  -1.517   4.518  1.00  0.00           H  
HETATM   93  H62 UNL     1       9.276   0.034   1.997  1.00  0.00           H  
HETATM   94  H63 UNL     1       8.707   0.916   3.445  1.00  0.00           H  
HETATM   95  H64 UNL     1      10.370   0.191   3.455  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   81   82
CONECT   26   27   83   84
CONECT   27   28   29   85
CONECT   28   86   87   88
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   93   94   95
END

HMDB0302868
     RDKit          3D
4-Methyltriacontane
 95 94  0  0  0  0  0  0  0  0999 V2000
   -8.3117   -1.4646    4.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6148   -1.4094    4.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4144   -2.1357    2.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3085   -1.4682    1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0791   -2.1633    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043   -1.5336   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -1.5253    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.9032   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    0.5166   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    1.1514   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    2.5559   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049    3.3362   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    3.5030   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    4.3115   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    3.6742   -4.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    2.3380   -4.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0703   -3.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    2.2767   -2.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    1.8885   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    0.4681   -2.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -0.4580   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -0.2832   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -0.5678   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982   -0.3973    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868   -0.6636    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006   -2.0294    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465   -2.2933    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3168   -3.7709    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7354   -2.3492    2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6997   -1.1996    3.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3271    0.0504    3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251   -2.4590    4.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5023   -1.3068    5.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6092   -0.6753    4.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4466   -1.8562    4.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8476   -0.3466    3.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3946   -2.0657    2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2285   -3.1964    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5709   -0.3992    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3935   -1.5358    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0400   -2.0388    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9700   -3.2546    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456   -0.4883   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701   -2.1080   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -2.5723    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907   -0.9677    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.4316   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.9220    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0414    1.1658    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8134    0.5211   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.1958   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    0.5571   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    2.5266   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923    3.0956   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442    4.3535   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    2.8203   -3.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373    2.5359   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    4.0685   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    5.2710   -3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    4.6450   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    3.6583   -4.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    4.4163   -4.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    1.9655   -5.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    1.5474   -3.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    2.5426   -4.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    0.9564   -4.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    1.5779   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    3.3088   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.5678   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    2.1024   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    0.1849   -3.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    0.3058   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -1.5034   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.3818   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    0.7125    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -1.0653    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -1.6212   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    0.0772   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    0.6647    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -1.0224    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    0.0635    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5195   -0.3296    2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -2.8266    1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -2.2429    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7803   -1.7141    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525   -3.8297   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4033   -3.9794    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480   -4.4189    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418   -2.5968    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3068   -3.2425    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989   -0.9826    4.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256   -1.5173    4.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759    0.0343    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7067    0.9162    3.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703    0.1906    3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₆₄

Average Molecular Weight

436.853

Monoisotopic Molecular Weight

436.500802061

IUPAC Name

4-methyltriacontane

Traditional Name

4-methyltriacontane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC

InChI Identifier

InChI=1S/C31H64/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31(3)29-5-2/h31H,4-30H2,1-3H3

InChI Key

PDOXLYSOIKAFIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Branched alkanes

Alternative Parents

Not Available

Substituents

Branched alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydrocarbons (LMFA11000434 )

Ontology

Not Available

Pepper (Spice) (FooDB: FOOD00139)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	11.11	ALOGPS
logP	14.09	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	27	ChemAxon
Refractivity	144.38 m³·mol⁻¹	ChemAxon
Polarizability	65.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	235.648	32859911
AllCCS	[M+H-H2O]+	233.94	32859911
AllCCS	[M+Na]+	237.666	32859911
AllCCS	[M+NH4]+	237.218	32859911
AllCCS	[M-H]-	216.923	32859911
AllCCS	[M+Na-2H]-	220.984	32859911
AllCCS	[M+HCOO]-	225.598	32859911
DeepCCS	[M+H]+	215.788	30932474
DeepCCS	[M-H]-	213.237	30932474
DeepCCS	[M-2H]-	246.44	30932474
DeepCCS	[M+Na]+	222.131	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 10V, Positive-QTOF	splash10-000i-1111900000-9abb829ddec48da9f054	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 20V, Positive-QTOF	splash10-0f79-5789300000-b4a94a6262a987011e7e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 40V, Positive-QTOF	splash10-0f76-7489000000-120e4700ef71e5d90d3c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 10V, Negative-QTOF	splash10-000i-0000900000-5d584edc6b0608e25f29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 20V, Negative-QTOF	splash10-000i-0000900000-b6e8bc934fb3bc83dfed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 40V, Negative-QTOF	splash10-0159-3966400000-d36f865cd3ddc1f0b80c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 10V, Positive-QTOF	splash10-000i-2000900000-36ceb564b52cbcd21e5d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 20V, Positive-QTOF	splash10-059i-9102300000-008ebefbf2ad3101c442	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 40V, Positive-QTOF	splash10-052f-9000000000-dce7fa7a2429e67a6595	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 10V, Negative-QTOF	splash10-000i-0000900000-0032af527bd01e0b5833	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 20V, Negative-QTOF	splash10-000i-0000900000-a99a253c3ae279e3ae0a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyltriacontane 40V, Negative-QTOF	splash10-000i-2307900000-9b968b37c25b3a539abd	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006608

KNApSAcK ID

Not Available

Chemspider ID

4936072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4-Methyltriacontane (HMDB0302868)

MOL for HMDB0302868 (4-Methyltriacontane)

3D MOL for HMDB0302868 (4-Methyltriacontane)

3D SDF for HMDB0302868 (4-Methyltriacontane)

3D-SDF for HMDB0302868 (4-Methyltriacontane)

PDB for HMDB0302868 (4-Methyltriacontane)

3D PDB for HMDB0302868 (4-Methyltriacontane)

SMILES for HMDB0302868 (4-Methyltriacontane)

INCHI for HMDB0302868 (4-Methyltriacontane)

Structure for HMDB0302868 (4-Methyltriacontane)

3D Structure for HMDB0302868 (4-Methyltriacontane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra