Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:08 UTC

Update Date

2022-03-07 02:52:15 UTC

HMDB ID

HMDB0029701

Secondary Accession Numbers

HMDB29701

Metabolite Identification

Common Name

2-Methyloctacosane

Description

2-Methyloctacosane, also known as isononacosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methyloctacosane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on 2-Methyloctacosane.

Structure

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


  Mrv1652303202019022D          

 29 28  0  0  0  0            999 V2000
    0.6410   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    2.2448    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 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0029701
     RDKit          3D
2-Methyloctacosane
 89 88  0  0  0  0  0  0  0  0999 V2000
    8.3326    4.7821   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417    3.6071   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    2.4545   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955    1.1177   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703    0.8165   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    1.4326   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    1.0553    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.2446    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -1.5235    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -2.0764   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -2.8299   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -2.4575   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -2.3937   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -3.7336    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -3.4581    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -2.9846    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -3.9946   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -3.4418   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -3.0610    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -2.5393   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458   -2.1204    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7721   -1.0337    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    0.1700    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358    1.2896    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726    1.8257    2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    2.4802    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    3.7310    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    3.6440   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952    4.1278    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660    4.6780   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155    5.7241   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083    4.6622   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665    3.5452   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    4.0438   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424    2.8028   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163    2.3665   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.6403   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057    0.4413   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697   -0.2157    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133    1.3462    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    2.5600   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    1.1920   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    1.2930    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    1.8321    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -0.2657    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -0.2331    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480   -1.5057    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -2.3234    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -1.2481   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560   -2.7039   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -3.9069   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -3.0780   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -3.0409   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.4035   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.2219   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.6373    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -4.5206   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -4.0057    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -2.6517    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -4.3731    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -1.9556    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.9294    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -4.2319   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -4.9079    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -2.5711   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -4.2299   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -2.2711    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -3.9839    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -1.7315   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974   -3.3601   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -1.6945   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189   -2.9935    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.3392    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -0.7415    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   -0.1371   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.4095   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    0.8017    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    2.0579    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559    1.0585    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    2.6131    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7408    2.7333    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6994    1.7862    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785    4.5880    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    4.0986   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177    4.3402   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094    2.6653   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    3.5571   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185    5.2040   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0565    3.9468    0.9975 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
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
M  END


  Mrv1652303202019022D          

 29 28  0  0  0  0            999 V2000
    0.6410   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    2.2448    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 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029701

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3

> <INCHI_KEY>
YGCGPCUUTAKOEU-UHFFFAOYSA-N

> <FORMULA>
C29H60

> <MOLECULAR_WEIGHT>
408.7867

> <EXACT_MASS>
408.46950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.00019113235192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyloctacosane

> <ALOGPS_LOGP>
10.89

> <JCHEM_LOGP>
13.198667618999998

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
135.1788

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyloctacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029701
     RDKit          3D
2-Methyloctacosane
 89 88  0  0  0  0  0  0  0  0999 V2000
    8.3326    4.7821   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417    3.6071   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    2.4545   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955    1.1177   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703    0.8165   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    1.4326   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    1.0553    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.2446    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -1.5235    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -2.0764   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -2.8299   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -2.4575   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -2.3937   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -3.7336    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -3.4581    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -2.9846    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -3.9946   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -3.4418   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -3.0610    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -2.5393   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458   -2.1204    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7721   -1.0337    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    0.1700    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358    1.2896    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726    1.8257    2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    2.4802    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    3.7310    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    3.6440   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952    4.1278    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660    4.6780   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155    5.7241   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083    4.6622   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665    3.5452   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    4.0438   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424    2.8028   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163    2.3665   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.6403   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057    0.4413   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697   -0.2157    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133    1.3462    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    2.5600   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    1.1920   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    1.2930    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    1.8321    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -0.2657    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -0.2331    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480   -1.5057    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -2.3234    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -1.2481   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560   -2.7039   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -3.9069   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -3.0780   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -3.0409   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.4035   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.2219   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.6373    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -4.5206   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -4.0057    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -2.6517    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -4.3731    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -1.9556    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.9294    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -4.2319   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -4.9079    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -2.5711   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -4.2299   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -2.2711    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -3.9839    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -1.7315   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974   -3.3601   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -1.6945   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189   -2.9935    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.3392    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -0.7415    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   -0.1371   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.4095   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    0.8017    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    2.0579    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559    1.0585    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    2.6131    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7408    2.7333    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6994    1.7862    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785    4.5880    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    4.0986   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177    4.3402   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094    2.6653   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    3.5571   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185    5.2040   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0565    3.9468    0.9975 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
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.197  -1.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -0.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001   0.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.346  -0.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.346  -1.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.694  -2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.694  -4.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.346  -4.939   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.001  -4.190   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -4.939   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.544  -4.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.891  -4.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.238  -4.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.238  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.891  -1.795   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.891  -0.299   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.238   0.448   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.238   1.945   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.891   2.694   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.544   1.945   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.346   2.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.346   4.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.001   4.939   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.346   4.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.346   2.694   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.694   1.945   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.238   1.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.040   2.694   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.040   4.190   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   28                                                       
CONECT   27   28                                                            
CONECT   28   26   27   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0029701
HETATM    1  C1  UNL     1       8.333   4.782  -2.004  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.342   3.607  -1.687  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.210   2.455  -1.398  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.695   1.118  -1.138  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.770   0.817  -0.018  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.417   1.433  -0.118  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.514   1.055   0.965  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.865  -0.245   1.061  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.567  -1.524   0.989  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.906  -2.076  -0.343  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.879  -2.830  -1.068  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.519  -2.457  -1.371  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.474  -2.394  -0.328  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.260  -3.734   0.374  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.162  -3.458   1.413  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.098  -2.985   0.731  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.661  -3.995  -0.231  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.895  -3.442  -0.897  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.985  -3.061   0.070  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.138  -2.539  -0.769  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.246  -2.120   0.155  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.772  -1.034   1.088  1.00  0.00           C  
HETATM   23  C23 UNL     1      -5.299   0.170   0.268  1.00  0.00           C  
HETATM   24  C24 UNL     1      -4.836   1.290   1.175  1.00  0.00           C  
HETATM   25  C25 UNL     1      -5.873   1.826   2.086  1.00  0.00           C  
HETATM   26  C26 UNL     1      -7.061   2.480   1.504  1.00  0.00           C  
HETATM   27  C27 UNL     1      -6.893   3.731   0.743  1.00  0.00           C  
HETATM   28  C28 UNL     1      -6.021   3.644  -0.460  1.00  0.00           C  
HETATM   29  C29 UNL     1      -8.295   4.128   0.232  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.566   4.678  -3.084  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.816   5.724  -1.829  1.00  0.00           H  
HETATM   32  H3  UNL     1       9.208   4.662  -1.354  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.667   3.545  -2.534  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.836   4.044  -0.765  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.942   2.803  -0.599  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.916   2.366  -2.301  1.00  0.00           H  
HETATM   37  H8  UNL     1       7.265   0.640  -2.103  1.00  0.00           H  
HETATM   38  H9  UNL     1       8.606   0.441  -0.975  1.00  0.00           H  
HETATM   39  H10 UNL     1       6.770  -0.216   0.294  1.00  0.00           H  
HETATM   40  H11 UNL     1       7.213   1.346   0.933  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.472   2.560  -0.166  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.965   1.192  -1.152  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.019   1.293   1.973  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.667   1.832   0.988  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.133  -0.266   1.939  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.092  -0.233   0.176  1.00  0.00           H  
HETATM   47  H18 UNL     1       5.448  -1.506   1.692  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.911  -2.323   1.525  1.00  0.00           H  
HETATM   49  H20 UNL     1       5.275  -1.248  -1.052  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.856  -2.704  -0.199  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.926  -3.907  -0.624  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.378  -3.078  -2.099  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.089  -3.041  -2.264  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.548  -1.404  -1.835  1.00  0.00           H  
HETATM   55  H26 UNL     1       0.492  -2.222  -0.907  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.487  -1.637   0.415  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.890  -4.521  -0.276  1.00  0.00           H  
HETATM   58  H29 UNL     1       2.163  -4.006   0.955  1.00  0.00           H  
HETATM   59  H30 UNL     1       0.508  -2.652   2.079  1.00  0.00           H  
HETATM   60  H31 UNL     1      -0.083  -4.373   1.980  1.00  0.00           H  
HETATM   61  H32 UNL     1      -1.052  -1.956   0.349  1.00  0.00           H  
HETATM   62  H33 UNL     1      -1.865  -2.929   1.570  1.00  0.00           H  
HETATM   63  H34 UNL     1      -0.956  -4.232  -1.067  1.00  0.00           H  
HETATM   64  H35 UNL     1      -1.913  -4.908   0.366  1.00  0.00           H  
HETATM   65  H36 UNL     1      -2.560  -2.571  -1.514  1.00  0.00           H  
HETATM   66  H37 UNL     1      -3.257  -4.230  -1.613  1.00  0.00           H  
HETATM   67  H38 UNL     1      -3.578  -2.271   0.726  1.00  0.00           H  
HETATM   68  H39 UNL     1      -4.281  -3.984   0.607  1.00  0.00           H  
HETATM   69  H40 UNL     1      -4.781  -1.731  -1.436  1.00  0.00           H  
HETATM   70  H41 UNL     1      -5.497  -3.360  -1.456  1.00  0.00           H  
HETATM   71  H42 UNL     1      -7.057  -1.694  -0.494  1.00  0.00           H  
HETATM   72  H43 UNL     1      -6.619  -2.994   0.727  1.00  0.00           H  
HETATM   73  H44 UNL     1      -5.001  -1.339   1.794  1.00  0.00           H  
HETATM   74  H45 UNL     1      -6.697  -0.741   1.676  1.00  0.00           H  
HETATM   75  H46 UNL     1      -4.400  -0.137  -0.302  1.00  0.00           H  
HETATM   76  H47 UNL     1      -6.120   0.409  -0.396  1.00  0.00           H  
HETATM   77  H48 UNL     1      -4.057   0.802   1.845  1.00  0.00           H  
HETATM   78  H49 UNL     1      -4.271   2.058   0.628  1.00  0.00           H  
HETATM   79  H50 UNL     1      -6.156   1.059   2.852  1.00  0.00           H  
HETATM   80  H51 UNL     1      -5.350   2.613   2.720  1.00  0.00           H  
HETATM   81  H52 UNL     1      -7.741   2.733   2.384  1.00  0.00           H  
HETATM   82  H53 UNL     1      -7.699   1.786   0.899  1.00  0.00           H  
HETATM   83  H54 UNL     1      -6.579   4.588   1.402  1.00  0.00           H  
HETATM   84  H55 UNL     1      -5.029   4.099  -0.235  1.00  0.00           H  
HETATM   85  H56 UNL     1      -6.418   4.340  -1.280  1.00  0.00           H  
HETATM   86  H57 UNL     1      -6.009   2.665  -0.913  1.00  0.00           H  
HETATM   87  H58 UNL     1      -8.562   3.557  -0.662  1.00  0.00           H  
HETATM   88  H59 UNL     1      -8.318   5.204  -0.033  1.00  0.00           H  
HETATM   89  H60 UNL     1      -9.056   3.947   0.998  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   29   83
CONECT   28   84   85   86
CONECT   29   87   88   89
END

HMDB0029701
     RDKit          3D
2-Methyloctacosane
 89 88  0  0  0  0  0  0  0  0999 V2000
    8.3326    4.7821   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3417    3.6071   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    2.4545   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955    1.1177   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703    0.8165   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    1.4326   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    1.0553    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.2446    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670   -1.5235    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -2.0764   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -2.8299   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -2.4575   -1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -2.3937   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -3.7336    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -3.4581    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -2.9846    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -3.9946   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -3.4418   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846   -3.0610    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -2.5393   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458   -2.1204    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7721   -1.0337    1.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    0.1700    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358    1.2896    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8726    1.8257    2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    2.4802    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    3.7310    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    3.6440   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952    4.1278    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660    4.6780   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155    5.7241   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2083    4.6622   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665    3.5452   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357    4.0438   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424    2.8028   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9163    2.3665   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.6403   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6057    0.4413   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697   -0.2157    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133    1.3462    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716    2.5600   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    1.1920   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    1.2930    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    1.8321    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -0.2657    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -0.2331    0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480   -1.5057    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -2.3234    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -1.2481   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8560   -2.7039   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -3.9069   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -3.0780   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -3.0409   -2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -1.4035   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -2.2219   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.6373    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -4.5206   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -4.0057    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -2.6517    2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -4.3731    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -1.9556    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.9294    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -4.2319   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -4.9079    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -2.5711   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -4.2299   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -2.2711    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -3.9839    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7813   -1.7315   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974   -3.3601   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0567   -1.6945   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189   -2.9935    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.3392    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6970   -0.7415    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   -0.1371   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.4095   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    0.8017    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708    2.0579    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559    1.0585    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3503    2.6131    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7408    2.7333    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6994    1.7862    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785    4.5880    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286    4.0986   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177    4.3402   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094    2.6653   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620    3.5571   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3185    5.2040   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0565    3.9468    0.9975 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
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 29 88  1  0
 29 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-octacosane	HMDB
Isononacosane	HMDB

Chemical Formula

C₂₉H₆₀

Average Molecular Weight

408.7867

Monoisotopic Molecular Weight

408.46950192

IUPAC Name

2-methyloctacosane

Traditional Name

2-methyloctacosane

CAS Registry Number

1560-98-1

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3

InChI Key

YGCGPCUUTAKOEU-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 (LMFA11000349 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029701)
Cell membrane (HMDB: HMDB0029701)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029701)

Source

Endogenous

Endogenous (HMDB: HMDB0029701)

Plant

Plant (HMDB: HMDB0029701)
Poaceae (HMDB: HMDB0029701)

Exogenous

Food

Food (HMDB: HMDB0029701)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0029701)

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	413.00 to 414.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3.2e-10 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	15.981 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.8e-06 g/L	ALOGPS
logP	10.89	ALOGPS
logP	13.2	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	25	ChemAxon
Refractivity	135.18 m³·mol⁻¹	ChemAxon
Polarizability	61 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]+	212.873	31661259
DarkChem	[M-H]-	214.194	31661259
DeepCCS	[M+H]+	210.615	30932474
DeepCCS	[M-H]-	208.065	30932474
DeepCCS	[M-2H]-	241.268	30932474
DeepCCS	[M+Na]+	216.958	30932474
AllCCS	[M+H]+	228.7	32859911
AllCCS	[M+H-H2O]+	226.8	32859911
AllCCS	[M+NH4]+	230.4	32859911
AllCCS	[M+Na]+	230.9	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	214.6	32859911
AllCCS	[M+HCOO]-	218.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.72 minutes	32390414
Predicted by Siyang on May 30, 2022	43.6955 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	67.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4889.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1463.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	521.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	849.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	925.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1913.8 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	1837.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	140.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3971.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1114.9 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	3301.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1548.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1029.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1388.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1086.4 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	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyloctacosane	CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C	2848.1	Standard polar	33892256
2-Methyloctacosane	CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C	2881.7	Standard non polar	33892256
2-Methyloctacosane	CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C	2865.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyloctacosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-01y5-7974000000-bfb68de9e19585ca7ae6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyloctacosane 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 - 2-Methyloctacosane 10V, Positive-QTOF	splash10-0a4i-1111900000-3b8a7a7764d7508a6483	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 20V, Positive-QTOF	splash10-0a4i-7896300000-b5791ddde1b1d17dc873	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 40V, Positive-QTOF	splash10-0pbc-9486000000-f9f1323b2fd470149380	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 10V, Negative-QTOF	splash10-0a4i-0000900000-71034ae0e6ec95aeb86e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 20V, Negative-QTOF	splash10-0a4i-0000900000-a75275dc8d68e087631f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 40V, Negative-QTOF	splash10-0pbc-5698000000-428a239b0a67e2daaa12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 10V, Positive-QTOF	splash10-0a4i-2000900000-a5d30729b616efdbdc08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 20V, Positive-QTOF	splash10-0a4i-9001300000-002245af51d179b4d2e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 40V, Positive-QTOF	splash10-0a4l-9000000000-392898a516e390d0b9cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 10V, Negative-QTOF	splash10-0a4i-0000900000-966c20cc8a99f1ef091d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 20V, Negative-QTOF	splash10-0a4i-0000900000-966c20cc8a99f1ef091d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyloctacosane 40V, Negative-QTOF	splash10-0a4i-3309700000-fed826a38568de229f54	2021-09-22	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

FDB000891

KNApSAcK ID

C00052546

Chemspider ID

452835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

519147

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1514551

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 2-Methyloctacosane (HMDB0029701)

MOL for HMDB0029701 (2-Methyloctacosane)

3D MOL for HMDB0029701 (2-Methyloctacosane)

3D SDF for HMDB0029701 (2-Methyloctacosane)

3D-SDF for HMDB0029701 (2-Methyloctacosane)

PDB for HMDB0029701 (2-Methyloctacosane)

3D PDB for HMDB0029701 (2-Methyloctacosane)

SMILES for HMDB0029701 (2-Methyloctacosane)

INCHI for HMDB0029701 (2-Methyloctacosane)

Structure for HMDB0029701 (2-Methyloctacosane)

3D Structure for HMDB0029701 (2-Methyloctacosane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra