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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:47 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031069

Secondary Accession Numbers

HMDB31069

Metabolite Identification

Common Name

Isopentacosane

Description

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

Structure

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

HMDB0031069
     RDKit          3D
Isopentacosane
 77 76  0  0  0  0  0  0  0  0999 V2000
   10.2779    2.5157   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    1.6800   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641    2.4077    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    1.5834    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    1.2294    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    0.4246    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.0970    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -0.6906   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -1.0616   -1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.8405   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.1909   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -2.2471    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.6935    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.6674    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -3.1000   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -1.9552   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -1.1980    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796   -2.0514    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612   -1.4988    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -0.2881    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041    1.0098    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845    2.1117    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8558    1.8853   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8549    1.7921   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7470    3.1165   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9994    3.5939   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1961    2.2927   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2799    2.3461   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    0.7531   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    1.3993   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    3.3349    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383    2.7279    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    2.1521    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3935    0.6424    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    0.5905   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399    2.1463    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462   -0.5610    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291    0.9114    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    0.9840    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -0.5478    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.1909   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.6253   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -1.6467   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -0.1465   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -2.7671   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   -2.2993   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.7895    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -0.4061   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -3.1321    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -2.5352   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -1.5066    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -0.6994    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -3.5748    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -2.1985    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -3.9055    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -3.6079   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -2.3163   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.1890   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -0.4261   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -0.6353    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742   -2.3165   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334   -3.0893    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8655   -2.3458    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990   -1.2598    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7533   -0.1937    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -0.4597    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    1.2953    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    1.0837    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6616    3.0728    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358    2.1535    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5282    1.0323   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140    1.4279   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921    2.7808   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008    1.0529   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0803    3.9894   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2319    3.0700   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5255    3.1686   -0.0924 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
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  1  0
M  END


  Mrv1652303202019022D          

 25 24  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031069

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3

> <INCHI_KEY>
YNQOGIZOCQEUJR-UHFFFAOYSA-N

> <FORMULA>
C25H52

> <MOLECULAR_WEIGHT>
352.6804

> <EXACT_MASS>
352.406901664

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.39395834090471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyltetracosane

> <ALOGPS_LOGP>
10.57

> <JCHEM_LOGP>
11.420392958999999

> <ALOGPS_LOGS>
-7.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
116.77479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyltetracosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031069
     RDKit          3D
Isopentacosane
 77 76  0  0  0  0  0  0  0  0999 V2000
   10.2779    2.5157   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    1.6800   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641    2.4077    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    1.5834    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    1.2294    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    0.4246    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.0970    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -0.6906   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -1.0616   -1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.8405   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.1909   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -2.2471    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.6935    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.6674    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -3.1000   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -1.9552   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -1.1980    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796   -2.0514    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612   -1.4988    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -0.2881    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041    1.0098    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845    2.1117    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8558    1.8853   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8549    1.7921   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7470    3.1165   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9994    3.5939   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1961    2.2927   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2799    2.3461   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    0.7531   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4694    1.3993   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    3.3349    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383    2.7279    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    2.1521    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3935    0.6424    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    0.5905   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399    2.1463    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462   -0.5610    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4291    0.9114    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    0.9840    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977   -0.5478    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.1909   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.6253   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -1.6467   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -0.1465   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -2.7671   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   -2.2993   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.7895    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -0.4061   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -3.1321    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -2.5352   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -1.5066    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -0.6994    0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -3.5748    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -2.1985    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -3.9055    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049   -3.6079   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -2.3163   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.1890   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -0.4261   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -0.6353    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742   -2.3165   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334   -3.0893    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8655   -2.3458    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6990   -1.2598    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7533   -0.1937    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5293   -0.4597    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    1.2953    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    1.0837    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6616    3.0728    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358    2.1535    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5282    1.0323   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140    1.4279   -2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921    2.7808   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008    1.0529   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0803    3.9894   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2319    3.0700   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5255    3.1686   -0.0924 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
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 25 77  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      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.774  11.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.771  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4    1    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    2    3   24                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0031069
HETATM    1  C1  UNL     1      10.278   2.516  -1.555  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.308   1.680  -0.729  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.864   2.408   0.500  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.928   1.583   1.319  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.678   1.229   0.528  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.723   0.425   1.331  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.434   0.097   0.550  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.722  -0.691  -0.652  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.682  -1.062  -1.611  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.533  -1.840  -1.180  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.565  -1.191  -0.248  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.471  -2.247   0.007  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.574  -1.694   0.947  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.667  -2.667   1.233  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.416  -3.100  -0.004  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.060  -1.955  -0.709  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.075  -1.198   0.160  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.180  -2.051   0.606  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.161  -1.499   1.536  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.925  -0.288   1.170  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.204   1.010   1.071  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.185   2.112   0.681  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.856   1.885  -0.630  1.00  0.00           C  
HETATM   24  C24 UNL     1      -6.855   1.792  -1.772  1.00  0.00           C  
HETATM   25  C25 UNL     1      -8.747   3.117  -0.871  1.00  0.00           C  
HETATM   26  H1  UNL     1       9.999   3.594  -1.407  1.00  0.00           H  
HETATM   27  H2  UNL     1      10.196   2.293  -2.628  1.00  0.00           H  
HETATM   28  H3  UNL     1      11.280   2.346  -1.143  1.00  0.00           H  
HETATM   29  H4  UNL     1       9.833   0.753  -0.446  1.00  0.00           H  
HETATM   30  H5  UNL     1       8.469   1.399  -1.400  1.00  0.00           H  
HETATM   31  H6  UNL     1       8.348   3.335   0.166  1.00  0.00           H  
HETATM   32  H7  UNL     1       9.738   2.728   1.111  1.00  0.00           H  
HETATM   33  H8  UNL     1       7.631   2.152   2.240  1.00  0.00           H  
HETATM   34  H9  UNL     1       8.393   0.642   1.653  1.00  0.00           H  
HETATM   35  H10 UNL     1       7.012   0.590  -0.339  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.240   2.146   0.104  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.146  -0.561   1.615  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.429   0.911   2.287  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.809   0.984   0.431  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.898  -0.548   1.343  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.554  -0.191  -1.274  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.283  -1.625  -0.289  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.145  -1.647  -2.497  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.288  -0.147  -2.175  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.938  -2.767  -0.627  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.970  -2.299  -2.069  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.943  -0.789   0.660  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.005  -0.406  -0.862  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.954  -3.132   0.465  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.095  -2.535  -0.977  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.044  -1.507   1.918  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.940  -0.699   0.618  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.208  -3.575   1.677  1.00  0.00           H  
HETATM   54  H29 UNL     1      -2.389  -2.198   1.917  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.111  -3.906   0.289  1.00  0.00           H  
HETATM   56  H31 UNL     1      -1.705  -3.608  -0.723  1.00  0.00           H  
HETATM   57  H32 UNL     1      -3.597  -2.316  -1.610  1.00  0.00           H  
HETATM   58  H33 UNL     1      -2.337  -1.189  -1.053  1.00  0.00           H  
HETATM   59  H34 UNL     1      -4.447  -0.426  -0.607  1.00  0.00           H  
HETATM   60  H35 UNL     1      -3.551  -0.635   0.929  1.00  0.00           H  
HETATM   61  H36 UNL     1      -5.774  -2.317  -0.349  1.00  0.00           H  
HETATM   62  H37 UNL     1      -4.833  -3.089   0.910  1.00  0.00           H  
HETATM   63  H38 UNL     1      -6.866  -2.346   1.833  1.00  0.00           H  
HETATM   64  H39 UNL     1      -5.699  -1.260   2.556  1.00  0.00           H  
HETATM   65  H40 UNL     1      -7.753  -0.194   1.947  1.00  0.00           H  
HETATM   66  H41 UNL     1      -7.529  -0.460   0.213  1.00  0.00           H  
HETATM   67  H42 UNL     1      -5.950   1.295   2.163  1.00  0.00           H  
HETATM   68  H43 UNL     1      -5.275   1.084   0.560  1.00  0.00           H  
HETATM   69  H44 UNL     1      -6.662   3.073   0.652  1.00  0.00           H  
HETATM   70  H45 UNL     1      -7.936   2.154   1.474  1.00  0.00           H  
HETATM   71  H46 UNL     1      -8.528   1.032  -0.694  1.00  0.00           H  
HETATM   72  H47 UNL     1      -7.414   1.428  -2.664  1.00  0.00           H  
HETATM   73  H48 UNL     1      -6.392   2.781  -1.940  1.00  0.00           H  
HETATM   74  H49 UNL     1      -6.101   1.053  -1.503  1.00  0.00           H  
HETATM   75  H50 UNL     1      -8.080   3.989  -0.742  1.00  0.00           H  
HETATM   76  H51 UNL     1      -9.232   3.070  -1.850  1.00  0.00           H  
HETATM   77  H52 UNL     1      -9.526   3.169  -0.092  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   63   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   69   70
CONECT   23   24   25   71
CONECT   24   72   73   74
CONECT   25   75   76   77
END

HMDB0031069
     RDKit          3D
Isopentacosane
 77 76  0  0  0  0  0  0  0  0999 V2000
   10.2779    2.5157   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    1.6800   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641    2.4077    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278    1.5834    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    1.2294    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    0.4246    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.0970    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -0.6906   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816   -1.0616   -1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.8405   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -1.1909   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4709   -2.2471    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.6935    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -2.6674    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -3.1000   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -1.9552   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -1.1980    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796   -2.0514    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612   -1.4988    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9248   -0.2881    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041    1.0098    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1845    2.1117    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8558    1.8853   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8549    1.7921   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tetracosane, 2-methyl	HMDB

Chemical Formula

C₂₅H₅₂

Average Molecular Weight

352.6804

Monoisotopic Molecular Weight

352.406901664

IUPAC Name

2-methyltetracosane

Traditional Name

2-methyltetracosane

CAS Registry Number

1560-78-7

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3

InChI Key

YNQOGIZOCQEUJR-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 (LMFA11000352 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031069)

Cellular substructure

Membrane (HMDB: HMDB0031069)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031069)

Source

Endogenous

Endogenous (HMDB: HMDB0031069)

Plant

Plant (HMDB: HMDB0031069)

Exogenous

Food

Food (HMDB: HMDB0031069)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	56 °C	Not Available
Boiling Point	381.07 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3.4e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	13.289 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.2e-06 g/L	ALOGPS
logP	10.57	ALOGPS
logP	11.42	ChemAxon
logS	-7.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	116.77 m³·mol⁻¹	ChemAxon
Polarizability	52.39 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]+	197.748	31661259
DarkChem	[M-H]-	198.042	31661259
DeepCCS	[M+H]+	196.364	30932474
DeepCCS	[M-H]-	193.814	30932474
DeepCCS	[M-2H]-	227.946	30932474
DeepCCS	[M+Na]+	203.978	30932474
AllCCS	[M+H]+	212.5	32859911
AllCCS	[M+H-H2O]+	210.2	32859911
AllCCS	[M+NH4]+	214.6	32859911
AllCCS	[M+Na]+	215.2	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	202.4	32859911
AllCCS	[M+HCOO]-	205.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopentacosane	CCCCCCCCCCCCCCCCCCCCCCC(C)C	2460.7	Standard polar	33892256
Isopentacosane	CCCCCCCCCCCCCCCCCCCCCCC(C)C	2473.7	Standard non polar	33892256
Isopentacosane	CCCCCCCCCCCCCCCCCCCCCCC(C)C	2467.0	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 - Isopentacosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-01re-6961000000-bcf89f5ec42f6d09f5d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopentacosane 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 - Isopentacosane 10V, Positive-QTOF	splash10-0udi-1119000000-07ddc8a3b680dd4b960a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 20V, Positive-QTOF	splash10-0zg1-6694000000-2594035581a8a5b1964a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 40V, Positive-QTOF	splash10-0a4l-9270000000-251d8cb497aca5789d14	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 10V, Negative-QTOF	splash10-0udi-0009000000-3469c8bc61965be0f206	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 20V, Negative-QTOF	splash10-0udi-0009000000-e7b26904e1f7718a0603	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 40V, Negative-QTOF	splash10-0a4s-3592000000-1849db84cb08dcc1cf76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 10V, Negative-QTOF	splash10-0udi-0009000000-7113ad71e9adb947170c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 20V, Negative-QTOF	splash10-0udi-0009000000-7113ad71e9adb947170c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 40V, Negative-QTOF	splash10-0udi-2279000000-ab093c63a188d6635249	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 10V, Positive-QTOF	splash10-0udi-2009000000-af9b119efc32d3cd3007	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 20V, Positive-QTOF	splash10-0pi0-9113000000-41d4ae01fedefdb0ed09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentacosane 40V, Positive-QTOF	splash10-0a4l-9000000000-c01bafca2305e0e16197	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003071

KNApSAcK ID

Not Available

Chemspider ID

459700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

527459

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1122031

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 Isopentacosane (HMDB0031069)

MOL for HMDB0031069 (Isopentacosane)

3D MOL for HMDB0031069 (Isopentacosane)

3D SDF for HMDB0031069 (Isopentacosane)

3D-SDF for HMDB0031069 (Isopentacosane)

PDB for HMDB0031069 (Isopentacosane)

3D PDB for HMDB0031069 (Isopentacosane)

SMILES for HMDB0031069 (Isopentacosane)

INCHI for HMDB0031069 (Isopentacosane)

Structure for HMDB0031069 (Isopentacosane)

3D Structure for HMDB0031069 (Isopentacosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra