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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:35:44 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038308

Secondary Accession Numbers

HMDB38308

Metabolite Identification

Common Name

xi-3-Methylheptacosane

Description

xi-3-Methylheptacosane 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-methylheptacosane is considered to be a hydrocarbon. xi-3-Methylheptacosane has been detected, but not quantified in, alcoholic beverages and citrus. This could make XI-3-methylheptacosane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-3-Methylheptacosane.

Structure

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


  Mrv0541 05061310222D          

 28 27  0  0  0  0            999 V2000
   13.7230   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2993   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8703   -6.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5848   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8664   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2954   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0099   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7243   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4388   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1533   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8677   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5822   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2967   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0112   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7256   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4401   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1546   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5835   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2980   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0124   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7269   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4414   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1559   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8703   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 26  1  0  0  0  0
 28  3  1  0  0  0  0
 28  5  1  0  0  0  0
 28 27  1  0  0  0  0
M  END

HMDB0038308
     RDKit          3D
xi-3-Methylheptacosane
 86 85  0  0  0  0  0  0  0  0999 V2000
   -9.5456    3.0576    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310222D          

 28 27  0  0  0  0            999 V2000
   13.7230   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2993   -7.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0038308

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H58/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(3)5-2/h28H,4-27H2,1-3H3

> <INCHI_KEY>
NTRHFQVDDLHZMZ-UHFFFAOYSA-N

> <FORMULA>
C28H58

> <MOLECULAR_WEIGHT>
394.7601

> <EXACT_MASS>
394.453851856

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
58.71148963530462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylheptacosane

> <ALOGPS_LOGP>
10.94

> <JCHEM_LOGP>
12.754098954

> <ALOGPS_LOGS>
-8.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
130.5778

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylheptacosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038308
     RDKit          3D
xi-3-Methylheptacosane
 86 85  0  0  0  0  0  0  0  0999 V2000
   -9.5456    3.0576    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5930    1.7401    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6347    0.5517    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5850    0.3055    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1732    0.1100    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4726    1.2154    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075    0.8089    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923   -0.3930   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -0.7134   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    0.3727   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.1757   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -0.8776   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -2.2924   -2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.9460   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -2.9997   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.7180   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -1.9455    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -2.6222   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -1.8006   -2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -0.4598   -2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -0.6152   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.7375   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    1.5775   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    0.9839    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    0.7668    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498    0.1724    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1528    2.0177    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296    3.0861    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6905    3.8621   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5973    3.2383    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4268    3.0917    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6624    1.7775   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9675    1.7354   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6399   -0.3578    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6708    0.4431    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8752   -0.6767    2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6306    1.0244    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003   -0.0691    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   -0.8806    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3707    2.0682    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8900    1.4970   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    1.6796   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    0.6166    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -0.1943   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.3235    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   -0.7933    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.6734   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    0.6583   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    1.3519   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    0.0950   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    1.1978   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -0.6418   -3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -0.6523   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -2.6590   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.8242   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -2.4907   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -4.0186   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -3.5462   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -3.7476    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.9580   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -1.2833    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.6293    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -0.9656    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -3.6280   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -2.8421   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -2.3567   -3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.6675   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    0.1627   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    0.0991   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470   -1.1686   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -1.1926   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908    0.6428   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2737    1.2878   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098    2.6316   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    1.7273   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328   -0.0149    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    1.6268    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451    0.0340    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    0.4477    3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    0.5855    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   -0.9326    2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    1.7455    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3058    2.3839    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1634    3.8865    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    3.5926    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9261    2.7015    3.0783 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
 25 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  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      25.616 -13.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      60.292 -13.901   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      57.625 -12.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.950 -14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      58.958 -14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.284 -13.901   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.617 -14.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.951 -13.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.285 -14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.618 -13.901   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.952 -14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.286 -13.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.619 -14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.953 -13.901   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.287 -14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.621 -13.901   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.954 -14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.288 -13.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.622 -14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.955 -13.901   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.289 -14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.623 -13.901   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.956 -14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      52.290 -13.901   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      53.624 -14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      54.957 -13.901   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      56.291 -14.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      57.625 -13.901   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   28                                                            
CONECT    4    1    6                                                       
CONECT    5    2   28                                                       
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   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28    3    5   27                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0038308
HETATM    1  C1  UNL     1      -9.546   3.058   0.749  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.593   1.740   0.004  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.635   0.552   0.876  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.585   0.306   1.867  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.173   0.110   1.457  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.473   1.215   0.771  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.007   0.809   0.491  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.892  -0.393  -0.368  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.398  -0.713  -0.579  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.659   0.373  -1.246  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.214   0.176  -1.489  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.729  -0.878  -2.382  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.975  -2.292  -2.143  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.604  -2.946  -0.889  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.832  -3.000  -0.534  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.486  -1.718  -0.256  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.954  -1.946   0.141  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.678  -2.622  -0.969  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.636  -1.801  -2.218  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.312  -0.460  -2.001  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.766  -0.615  -1.630  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.395   0.737  -1.482  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.794   1.577  -0.408  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.903   0.984   0.970  1.00  0.00           C  
HETATM   25  C25 UNL     1       7.335   0.767   1.394  1.00  0.00           C  
HETATM   26  C26 UNL     1       7.350   0.172   2.785  1.00  0.00           C  
HETATM   27  C27 UNL     1       8.153   2.018   1.390  1.00  0.00           C  
HETATM   28  C28 UNL     1       7.630   3.086   2.311  1.00  0.00           C  
HETATM   29  H1  UNL     1      -9.691   3.862  -0.004  1.00  0.00           H  
HETATM   30  H2  UNL     1      -8.597   3.238   1.255  1.00  0.00           H  
HETATM   31  H3  UNL     1     -10.427   3.092   1.422  1.00  0.00           H  
HETATM   32  H4  UNL     1     -10.662   1.778  -0.469  1.00  0.00           H  
HETATM   33  H5  UNL     1      -8.968   1.735  -0.877  1.00  0.00           H  
HETATM   34  H6  UNL     1      -9.640  -0.358   0.177  1.00  0.00           H  
HETATM   35  H7  UNL     1     -10.671   0.443   1.353  1.00  0.00           H  
HETATM   36  H8  UNL     1      -8.875  -0.677   2.392  1.00  0.00           H  
HETATM   37  H9  UNL     1      -8.631   1.024   2.745  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.600  -0.069   2.430  1.00  0.00           H  
HETATM   39  H11 UNL     1      -7.045  -0.881   0.928  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.371   2.068   1.486  1.00  0.00           H  
HETATM   41  H13 UNL     1      -6.890   1.497  -0.186  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.593   1.680  -0.060  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.518   0.617   1.457  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.282  -0.194  -1.391  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.310  -1.324   0.061  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.973  -0.793   0.472  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.311  -1.673  -1.094  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.110   0.658  -2.245  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.752   1.352  -0.661  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.641   0.095  -0.508  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.816   1.198  -1.863  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.343  -0.642  -3.402  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.294  -0.652  -2.781  1.00  0.00           H  
HETATM   54  H26 UNL     1      -1.994  -2.659  -2.487  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.345  -2.824  -3.009  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.204  -2.491  -0.011  1.00  0.00           H  
HETATM   57  H29 UNL     1      -1.038  -4.019  -0.867  1.00  0.00           H  
HETATM   58  H30 UNL     1       1.324  -3.546  -1.420  1.00  0.00           H  
HETATM   59  H31 UNL     1       1.004  -3.748   0.315  1.00  0.00           H  
HETATM   60  H32 UNL     1       1.445  -0.958  -1.029  1.00  0.00           H  
HETATM   61  H33 UNL     1       1.020  -1.283   0.700  1.00  0.00           H  
HETATM   62  H34 UNL     1       2.894  -2.629   1.041  1.00  0.00           H  
HETATM   63  H35 UNL     1       3.349  -0.966   0.421  1.00  0.00           H  
HETATM   64  H36 UNL     1       3.272  -3.628  -1.211  1.00  0.00           H  
HETATM   65  H37 UNL     1       4.745  -2.842  -0.664  1.00  0.00           H  
HETATM   66  H38 UNL     1       4.162  -2.357  -3.038  1.00  0.00           H  
HETATM   67  H39 UNL     1       2.582  -1.668  -2.528  1.00  0.00           H  
HETATM   68  H40 UNL     1       4.211   0.163  -2.928  1.00  0.00           H  
HETATM   69  H41 UNL     1       3.749   0.099  -1.227  1.00  0.00           H  
HETATM   70  H42 UNL     1       5.847  -1.169  -0.663  1.00  0.00           H  
HETATM   71  H43 UNL     1       6.288  -1.193  -2.423  1.00  0.00           H  
HETATM   72  H44 UNL     1       7.491   0.643  -1.237  1.00  0.00           H  
HETATM   73  H45 UNL     1       6.274   1.288  -2.457  1.00  0.00           H  
HETATM   74  H46 UNL     1       6.210   2.632  -0.424  1.00  0.00           H  
HETATM   75  H47 UNL     1       4.718   1.727  -0.627  1.00  0.00           H  
HETATM   76  H48 UNL     1       5.433  -0.015   0.956  1.00  0.00           H  
HETATM   77  H49 UNL     1       5.371   1.627   1.695  1.00  0.00           H  
HETATM   78  H50 UNL     1       7.845   0.034   0.736  1.00  0.00           H  
HETATM   79  H51 UNL     1       8.315   0.448   3.273  1.00  0.00           H  
HETATM   80  H52 UNL     1       6.509   0.585   3.406  1.00  0.00           H  
HETATM   81  H53 UNL     1       7.202  -0.933   2.763  1.00  0.00           H  
HETATM   82  H54 UNL     1       9.167   1.746   1.767  1.00  0.00           H  
HETATM   83  H55 UNL     1       8.306   2.384   0.354  1.00  0.00           H  
HETATM   84  H56 UNL     1       7.163   3.886   1.677  1.00  0.00           H  
HETATM   85  H57 UNL     1       8.445   3.593   2.876  1.00  0.00           H  
HETATM   86  H58 UNL     1       6.926   2.701   3.078  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   27   78
CONECT   26   79   80   81
CONECT   27   28   82   83
CONECT   28   84   85   86
END

HMDB0038308
     RDKit          3D
xi-3-Methylheptacosane
 86 85  0  0  0  0  0  0  0  0999 V2000
   -9.5456    3.0576    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5930    1.7401    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6347    0.5517    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5850    0.3055    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1732    0.1100    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4726    1.2154    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075    0.8089    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923   -0.3930   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977   -0.7134   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6591    0.3727   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.1757   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -0.8776   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750   -2.2924   -2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.9460   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -2.9997   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.7180   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -1.9455    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -2.6222   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -1.8006   -2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -0.4598   -2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -0.6152   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.7375   -1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    1.5775   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    0.9839    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    0.7668    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498    0.1724    2.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1528    2.0177    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296    3.0861    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6905    3.8621   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5973    3.2383    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4268    3.0917    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6624    1.7775   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9675    1.7354   -0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6399   -0.3578    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6708    0.4431    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8752   -0.6767    2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6306    1.0244    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6003   -0.0691    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   -0.8806    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3707    2.0682    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8900    1.4970   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931    1.6796   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    0.6166    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -0.1943   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.3235    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   -0.7933    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.6734   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    0.6583   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    1.3519   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    0.0950   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164    1.1978   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -0.6418   -3.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -0.6523   -2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942   -2.6590   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.8242   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -2.4907   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377   -4.0186   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -3.5462   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -3.7476    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -0.9580   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -1.2833    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -2.6293    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -0.9656    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -3.6280   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -2.8421   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -2.3567   -3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.6675   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    0.1627   -2.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7489    0.0991   -1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470   -1.1686   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -1.1926   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908    0.6428   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2737    1.2878   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098    2.6316   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    1.7273   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328   -0.0149    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    1.6268    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8451    0.0340    0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3151    0.4477    3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    0.5855    3.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   -0.9326    2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    1.7455    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3058    2.3839    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1634    3.8865    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451    3.5926    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9261    2.7015    3.0783 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
 25 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
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 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
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 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 28 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₅₈

Average Molecular Weight

394.7601

Monoisotopic Molecular Weight

394.453851856

IUPAC Name

3-methylheptacosane

Traditional Name

3-methylheptacosane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C28H58/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(3)5-2/h28H,4-27H2,1-3H3

InChI Key

NTRHFQVDDLHZMZ-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 (LMFA11000396 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038308)
Cell membrane (HMDB: HMDB0038308)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038308)

Source

Exogenous

Exogenous (HMDB: HMDB0038308)

Food

Food (HMDB: HMDB0038308)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0038308)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038308)

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	3.8e-06 g/L	ALOGPS
logP	10.94	ALOGPS
logP	12.75	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	24	ChemAxon
Refractivity	130.58 m³·mol⁻¹	ChemAxon
Polarizability	58.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.434	31661259
DarkChem	[M-H]-	209.727	31661259
DeepCCS	[M+H]+	206.417	30932474
DeepCCS	[M-H]-	203.867	30932474
DeepCCS	[M-2H]-	237.213	30932474
DeepCCS	[M+Na]+	212.76	30932474
AllCCS	[M+H]+	225.7	32859911
AllCCS	[M+H-H2O]+	223.7	32859911
AllCCS	[M+NH4]+	227.6	32859911
AllCCS	[M+Na]+	228.1	32859911
AllCCS	[M-H]-	208.0	32859911
AllCCS	[M+Na-2H]-	211.3	32859911
AllCCS	[M+HCOO]-	215.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-3-Methylheptacosane	CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC	2758.4	Standard polar	33892256
xi-3-Methylheptacosane	CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC	2781.2	Standard non polar	33892256
xi-3-Methylheptacosane	CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC	2776.4	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-Methylheptacosane GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-5964000000-c3149056b5120d40f16b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-3-Methylheptacosane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-3-Methylheptacosane 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-Methylheptacosane 10V, Positive-QTOF	splash10-0002-0119000000-26c15bdaa3c71a7913b5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 20V, Positive-QTOF	splash10-00ds-6679000000-7cfbd2bcd98f514f3d5b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 40V, Positive-QTOF	splash10-05fr-9385000000-cb925b3e1efb38f16a7d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 10V, Negative-QTOF	splash10-0006-0009000000-f08868f22828cc3fede5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 20V, Negative-QTOF	splash10-0006-0009000000-f46523b9814ec625c401	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 40V, Negative-QTOF	splash10-00or-4968000000-21555aa8a5797f489e53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 10V, Positive-QTOF	splash10-0002-2009000000-ddc19c2e3d1c27b98a1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 20V, Positive-QTOF	splash10-0aba-9004000000-2ced2f058cd2e09b2911	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 40V, Positive-QTOF	splash10-0a4l-9000000000-1a444098a2c78b28c459	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 10V, Negative-QTOF	splash10-0006-0009000000-90c133ef812b4a55344b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 20V, Negative-QTOF	splash10-0006-0009000000-410547022009e34eec07	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-Methylheptacosane 40V, Negative-QTOF	splash10-0006-2119000000-3d9fbcfe7a12c4f3c66c	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

FDB017637

KNApSAcK ID

Not Available

Chemspider ID

77283

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85690

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-Methylheptacosane (HMDB0038308)

MOL for HMDB0038308 (xi-3-Methylheptacosane)

3D MOL for HMDB0038308 (xi-3-Methylheptacosane)

3D SDF for HMDB0038308 (xi-3-Methylheptacosane)

3D-SDF for HMDB0038308 (xi-3-Methylheptacosane)

PDB for HMDB0038308 (xi-3-Methylheptacosane)

3D PDB for HMDB0038308 (xi-3-Methylheptacosane)

SMILES for HMDB0038308 (xi-3-Methylheptacosane)

INCHI for HMDB0038308 (xi-3-Methylheptacosane)

Structure for HMDB0038308 (xi-3-Methylheptacosane)

3D Structure for HMDB0038308 (xi-3-Methylheptacosane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra