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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:35:49 UTC

Update Date

2022-03-07 02:55:43 UTC

HMDB ID

HMDB0038309

Secondary Accession Numbers

HMDB38309

Metabolite Identification

Common Name

xi-3-Methylpentacosane

Description

xi-3-Methylpentacosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, XI-3-methylpentacosane is considered to be a hydrocarbon. xi-3-Methylpentacosane has been detected, but not quantified in, alcoholic beverages and citrus. This could make XI-3-methylpentacosane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-3-Methylpentacosane.

Structure

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


  Mrv0541 05061310222D          

 26 25  0  0  0  0            999 V2000
   12.4855   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26  5  1  0  0  0  0
 26 25  1  0  0  0  0
M  END

HMDB0038309
     RDKit          3D
xi-3-Methylpentacosane
 80 79  0  0  0  0  0  0  0  0999 V2000
   10.1776   -1.5976    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644   -0.6509    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971    0.6839    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875    1.5901    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    1.0602    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    0.8156   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    0.2881   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -1.0136    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -1.5100   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -0.5470    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.0356   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -1.2438   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -0.0077   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    1.0713   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.5894   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    1.6506   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    2.0350   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.9064    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    0.4180    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -0.7057    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -1.1682    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -0.0427    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -0.4824    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8084   -1.5952    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2172    0.7377    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6662    0.4535    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1035   -1.4017    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4160   -1.4887    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870   -2.6459    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709   -1.0882    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291   -0.5340    2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399    0.5781   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1481    1.1371    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614    2.6044    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    1.6718    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    0.1612    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.8445    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.0341   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420    1.6945   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    1.0631   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.2015   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -1.7954   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.0273    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -2.4559    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -1.7794   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.4293    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    0.4397   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.2672    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.0257    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -2.0227   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -1.6964   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.3744   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.2054   -3.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    1.3404   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.9984   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -0.3036   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    0.3596   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.3331   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    2.5585   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    2.5079   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    2.8780   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.0578    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    1.2934    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -0.0185   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    1.3198    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -1.5036    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -0.3465    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -2.0290    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8987   -1.5432   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953    0.7399   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9096    0.3227    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918   -0.8324   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8683   -1.3825    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154   -1.6977    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8765   -2.5778    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0476    1.1010    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8526    1.5119   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2451    0.1887    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1054    1.4063   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6918   -0.3230   -0.4855 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
 23 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
M  END


  Mrv0541 05061310222D          

 26 25  0  0  0  0            999 V2000
   12.4855   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26  5  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038309

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3

> <INCHI_KEY>
VNSJCJLDAGMPAO-UHFFFAOYSA-N

> <FORMULA>
C26H54

> <MOLECULAR_WEIGHT>
366.707

> <EXACT_MASS>
366.422551728

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
54.403817765333315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentacosane

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
11.864961624

> <ALOGPS_LOGS>
-7.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
121.37579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylpentacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038309
     RDKit          3D
xi-3-Methylpentacosane
 80 79  0  0  0  0  0  0  0  0999 V2000
   10.1776   -1.5976    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644   -0.6509    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971    0.6839    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875    1.5901    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    1.0602    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    0.8156   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    0.2881   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -1.0136    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -1.5100   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -0.5470    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.0356   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -1.2438   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -0.0077   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    1.0713   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.5894   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    1.6506   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    2.0350   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.9064    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    0.4180    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -0.7057    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -1.1682    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -0.0427    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -0.4824    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8084   -1.5952    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2172    0.7377    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6662    0.4535    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1035   -1.4017    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4160   -1.4887    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870   -2.6459    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709   -1.0882    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291   -0.5340    2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399    0.5781   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1481    1.1371    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614    2.6044    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    1.6718    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    0.1612    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.8445    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.0341   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420    1.6945   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    1.0631   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.2015   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -1.7954   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.0273    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -2.4559    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -1.7794   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.4293    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    0.4397   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.2672    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.0257    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -2.0227   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -1.6964   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.3744   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.2054   -3.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    1.3404   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.9984   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -0.3036   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    0.3596   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.3331   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    2.5585   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    2.5079   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    2.8780   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.0578    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    1.2934    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -0.0185   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    1.3198    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -1.5036    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -0.3465    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -2.0290    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8987   -1.5432   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953    0.7399   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9096    0.3227    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918   -0.8324   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8683   -1.3825    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154   -1.6977    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8765   -2.5778    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0476    1.1010    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8526    1.5119   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2451    0.1887    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1054    1.4063   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6918   -0.3230   -0.4855 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
 23 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
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 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
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 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      23.306 -12.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      55.315 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.647 -11.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.640 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.981 -13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.974 -12.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.307 -13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.641 -12.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.975 -13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.308 -12.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.642 -13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.976 -12.567   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.309 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.643 -12.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.977 -13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.311 -12.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.644 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.978 -12.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.312 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.645 -12.567   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.979 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.313 -12.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.646 -13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      49.980 -12.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      51.314 -13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      52.647 -12.567   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   26                                                            
CONECT    4    1    6                                                       
CONECT    5    2   26                                                       
CONECT    6    4    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    3    5   25                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0038309
HETATM    1  C1  UNL     1      10.178  -1.598   1.387  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.064  -0.651   1.782  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.197   0.684   1.077  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.087   1.590   1.487  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.718   1.060   1.167  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.487   0.816  -0.280  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.105   0.288  -0.580  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.799  -1.014   0.085  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.398  -1.510  -0.253  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.344  -0.547   0.178  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.949  -1.036  -0.144  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.761  -1.244  -1.611  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.958  -0.008  -2.417  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.033   1.071  -2.051  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.434   0.589  -2.334  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.451   1.651  -2.017  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.431   2.035  -0.565  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.749   0.906   0.376  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.166   0.418   0.041  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.568  -0.706   0.954  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.950  -1.168   0.593  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.914  -0.043   0.748  1.00  0.00           C  
HETATM   23  C23 UNL     1      -8.347  -0.482   0.401  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.808  -1.595   1.287  1.00  0.00           C  
HETATM   25  C25 UNL     1      -9.217   0.738   0.615  1.00  0.00           C  
HETATM   26  C26 UNL     1     -10.666   0.454   0.309  1.00  0.00           C  
HETATM   27  H1  UNL     1      11.103  -1.402   1.966  1.00  0.00           H  
HETATM   28  H2  UNL     1      10.416  -1.489   0.301  1.00  0.00           H  
HETATM   29  H3  UNL     1       9.887  -2.646   1.582  1.00  0.00           H  
HETATM   30  H4  UNL     1       8.071  -1.088   1.557  1.00  0.00           H  
HETATM   31  H5  UNL     1       9.129  -0.534   2.883  1.00  0.00           H  
HETATM   32  H6  UNL     1       9.340   0.578  -0.003  1.00  0.00           H  
HETATM   33  H7  UNL     1      10.148   1.137   1.471  1.00  0.00           H  
HETATM   34  H8  UNL     1       8.261   2.604   1.111  1.00  0.00           H  
HETATM   35  H9  UNL     1       8.135   1.672   2.612  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.472   0.161   1.763  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.988   1.844   1.497  1.00  0.00           H  
HETATM   38  H12 UNL     1       7.200   0.034  -0.677  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.642   1.694  -0.923  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.364   1.063  -0.225  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.916   0.201  -1.665  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.492  -1.795  -0.340  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.953  -1.027   1.172  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.270  -2.456   0.309  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.360  -1.779  -1.325  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.390  -0.429   1.278  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.439   0.440  -0.342  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.258  -0.267   0.269  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.772  -2.026   0.351  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.469  -2.023  -1.959  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.249  -1.696  -1.748  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.003   0.374  -2.377  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.784  -0.205  -3.513  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.064   1.340  -0.973  1.00  0.00           H  
HETATM   55  H29 UNL     1       0.143   1.998  -2.636  1.00  0.00           H  
HETATM   56  H30 UNL     1      -1.712  -0.304  -1.748  1.00  0.00           H  
HETATM   57  H31 UNL     1      -1.521   0.360  -3.436  1.00  0.00           H  
HETATM   58  H32 UNL     1      -3.472   1.333  -2.306  1.00  0.00           H  
HETATM   59  H33 UNL     1      -2.235   2.559  -2.668  1.00  0.00           H  
HETATM   60  H34 UNL     1      -1.444   2.508  -0.300  1.00  0.00           H  
HETATM   61  H35 UNL     1      -3.157   2.878  -0.461  1.00  0.00           H  
HETATM   62  H36 UNL     1      -2.063   0.058   0.221  1.00  0.00           H  
HETATM   63  H37 UNL     1      -2.717   1.293   1.405  1.00  0.00           H  
HETATM   64  H38 UNL     1      -4.097  -0.019  -0.983  1.00  0.00           H  
HETATM   65  H39 UNL     1      -4.790   1.320   0.111  1.00  0.00           H  
HETATM   66  H40 UNL     1      -3.811  -1.504   0.846  1.00  0.00           H  
HETATM   67  H41 UNL     1      -4.527  -0.346   2.016  1.00  0.00           H  
HETATM   68  H42 UNL     1      -6.187  -2.029   1.252  1.00  0.00           H  
HETATM   69  H43 UNL     1      -5.899  -1.543  -0.456  1.00  0.00           H  
HETATM   70  H44 UNL     1      -6.695   0.740  -0.019  1.00  0.00           H  
HETATM   71  H45 UNL     1      -6.910   0.323   1.775  1.00  0.00           H  
HETATM   72  H46 UNL     1      -8.392  -0.832  -0.650  1.00  0.00           H  
HETATM   73  H47 UNL     1      -9.868  -1.382   1.604  1.00  0.00           H  
HETATM   74  H48 UNL     1      -8.215  -1.698   2.212  1.00  0.00           H  
HETATM   75  H49 UNL     1      -8.877  -2.578   0.742  1.00  0.00           H  
HETATM   76  H50 UNL     1      -9.048   1.101   1.628  1.00  0.00           H  
HETATM   77  H51 UNL     1      -8.853   1.512  -0.111  1.00  0.00           H  
HETATM   78  H52 UNL     1     -11.245   0.189   1.201  1.00  0.00           H  
HETATM   79  H53 UNL     1     -11.105   1.406  -0.091  1.00  0.00           H  
HETATM   80  H54 UNL     1     -10.692  -0.323  -0.486  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   25   72
CONECT   24   73   74   75
CONECT   25   26   76   77
CONECT   26   78   79   80
END

HMDB0038309
     RDKit          3D
xi-3-Methylpentacosane
 80 79  0  0  0  0  0  0  0  0999 V2000
   10.1776   -1.5976    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644   -0.6509    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971    0.6839    1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875    1.5901    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7175    1.0602    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    0.8156   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    0.2881   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -1.0136    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -1.5100   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -0.5470    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -1.0356   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -1.2438   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -0.0077   -2.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327    1.0713   -2.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.5894   -2.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    1.6506   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    2.0350   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.9064    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    0.4180    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -0.7057    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -1.1682    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9135   -0.0427    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -0.4824    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8084   -1.5952    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2172    0.7377    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6662    0.4535    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1035   -1.4017    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4160   -1.4887    0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870   -2.6459    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709   -1.0882    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291   -0.5340    2.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399    0.5781   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1481    1.1371    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614    2.6044    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    1.6718    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    0.1612    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881    1.8445    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2000    0.0341   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420    1.6945   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    1.0631   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.2015   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -1.7954   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -1.0273    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -2.4559    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -1.7794   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -0.4293    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    0.4397   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.2672    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.0257    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -2.0227   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -1.6964   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.3744   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844   -0.2054   -3.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    1.3404   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.9984   -2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -0.3036   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    0.3596   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.3331   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    2.5585   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    2.5079   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    2.8780   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.0578    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    1.2934    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973   -0.0185   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900    1.3198    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -1.5036    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273   -0.3465    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -2.0290    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8987   -1.5432   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6953    0.7399   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9096    0.3227    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3918   -0.8324   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8683   -1.3825    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2154   -1.6977    2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8765   -2.5778    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0476    1.1010    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8526    1.5119   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2451    0.1887    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1054    1.4063   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6918   -0.3230   -0.4855 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
 23 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
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 12 50  1  0
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 13 52  1  0
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 14 54  1  0
 14 55  1  0
 15 56  1  0
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 20 67  1  0
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 22 70  1  0
 22 71  1  0
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 24 73  1  0
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 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₅₄

Average Molecular Weight

366.707

Monoisotopic Molecular Weight

366.422551728

IUPAC Name

3-methylpentacosane

Traditional Name

3-methylpentacosane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3

InChI Key

VNSJCJLDAGMPAO-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 (LMFA11000402 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038309)
Cell membrane (HMDB: HMDB0038309)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038309)

Source

Exogenous

Exogenous (HMDB: HMDB0038309)

Food

Food (HMDB: HMDB0038309)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0038309)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038309)

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
Water Solubility	4.0e-06 g/L	ALOGPS
logP	10.75	ALOGPS
logP	11.86	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	22	ChemAxon
Refractivity	121.38 m³·mol⁻¹	ChemAxon
Polarizability	54.4 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]+	200.532	31661259
DarkChem	[M-H]-	201.943	31661259
DeepCCS	[M+H]+	199.137	30932474
DeepCCS	[M-H]-	196.586	30932474
DeepCCS	[M-2H]-	230.441	30932474
DeepCCS	[M+Na]+	205.793	30932474
AllCCS	[M+H]+	217.6	32859911
AllCCS	[M+H-H2O]+	215.4	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	220.2	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	205.2	32859911
AllCCS	[M+HCOO]-	208.5	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.	10.19 minutes	32390414
Predicted by Siyang on May 30, 2022	40.2509 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.64 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	61.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4476.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1370.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	489.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	803.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	862.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1785.4 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	1711.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	140.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3659.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1061.5 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	3080.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1407.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	946.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1269.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1006.7 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-3-Methylpentacosane	CCCCCCCCCCCCCCCCCCCCCCC(C)CC	2564.2	Standard polar	33892256
xi-3-Methylpentacosane	CCCCCCCCCCCCCCCCCCCCCCC(C)CC	2575.7	Standard non polar	33892256
xi-3-Methylpentacosane	CCCCCCCCCCCCCCCCCCCCCCC(C)CC	2577.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - xi-3-Methylpentacosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-5963000000-027587b59315818d7464	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-3-Methylpentacosane 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 - xi-3-Methylpentacosane 10V, Positive-QTOF	splash10-014i-1119000000-7dddb4ddd4bdc8cafe6a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Positive-QTOF	splash10-01bi-6895000000-884a1781c17e312f12a7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Positive-QTOF	splash10-0ab9-9371000000-1a343d653146d652863e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 10V, Negative-QTOF	splash10-014i-0009000000-492daf82f022d4fee1a3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Negative-QTOF	splash10-014i-0009000000-6b4803dc066192aa2a4b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Negative-QTOF	splash10-00kb-3983000000-6f7d117b1f7694bb6c95	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 10V, Positive-QTOF	splash10-014i-2009000000-912670503003b0ca1ff6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Positive-QTOF	splash10-0aor-9013000000-627c070f8c9696d6b9ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Positive-QTOF	splash10-0a4l-9000000000-6e7b86ad3da46e915f99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 10V, Negative-QTOF	splash10-014i-0009000000-9604c540c7351ea1cf7b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 20V, Negative-QTOF	splash10-014i-0009000000-9604c540c7351ea1cf7b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylpentacosane 40V, Negative-QTOF	splash10-014i-2149000000-9e185adb3f4c04072878	2021-09-23	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

FDB017638

KNApSAcK ID

Not Available

Chemspider ID

164227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

189001

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

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

Showing metabocard for xi-3-Methylpentacosane (HMDB0038309)

MOL for HMDB0038309 (xi-3-Methylpentacosane)

3D MOL for HMDB0038309 (xi-3-Methylpentacosane)

3D SDF for HMDB0038309 (xi-3-Methylpentacosane)

3D-SDF for HMDB0038309 (xi-3-Methylpentacosane)

PDB for HMDB0038309 (xi-3-Methylpentacosane)

3D PDB for HMDB0038309 (xi-3-Methylpentacosane)

SMILES for HMDB0038309 (xi-3-Methylpentacosane)

INCHI for HMDB0038309 (xi-3-Methylpentacosane)

Structure for HMDB0038309 (xi-3-Methylpentacosane)

3D Structure for HMDB0038309 (xi-3-Methylpentacosane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra