Hmdb loader

Showing metabocard for 4-Methylhexadecane (HMDB0302456)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:55:11 UTC
Update Date2021-09-23 17:55:11 UTC
HMDB IDHMDB0302456
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methylhexadecane
Description4-methylhexadecane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 4-methylhexadecane is considered to be a hydrocarbon lipid molecule. 4-methylhexadecane can be found in a number of food items such as yellow bell pepper, green bell pepper, orange bell pepper, and red bell pepper, which makes 4-methylhexadecane a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302456 (4-Methylhexadecane)


  Mrv0541 02241221172D          

 17 16  0  0  0  0            999 V2000
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 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
M  END
Download

3D MOL for HMDB0302456 (4-Methylhexadecane)

HMDB0302456
     RDKit          3D
4-Methylhexadecane
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.4818   -0.1576    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    0.6264    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.0178    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -0.2408    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    0.0087    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.7516   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    0.9879   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -0.3150   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1043   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.4911   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -1.4325   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -0.6715    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8615   -0.6821    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056   -2.0951    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    0.0619    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    1.5144    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    2.2190   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441    0.1683    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    0.0747    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687   -1.2412    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    1.5096    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4852   -0.0165   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    1.6288   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129    1.5684    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.7965    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.8664   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    0.5040    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.0137    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.0476   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.6879   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    1.5646   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    1.5253   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.9153   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.9416   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.4641   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    0.4383   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -2.0824   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -2.0389   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.9228   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -2.4753   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -1.0958    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    0.3743    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051   -0.2452   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430   -2.6792    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082   -2.0112    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -2.6057   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466   -0.4622    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    0.0551    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    1.6443    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    1.9925    2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3967    1.7372   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    2.1606   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267    3.2668    0.1826 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
M  END
Download

3D SDF for HMDB0302456 (4-Methylhexadecane)


  Mrv0541 02241221172D          

 17 16  0  0  0  0            999 V2000
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 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
M  END
> <DATABASE_ID>
HMDB0302456

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3

> <INCHI_KEY>
OREPYGSHKSWUCK-UHFFFAOYSA-N

> <FORMULA>
C17H36

> <MOLECULAR_WEIGHT>
240.4677

> <EXACT_MASS>
240.281701152

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99932407546748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylhexadecane

> <ALOGPS_LOGP>
8.94

> <JCHEM_LOGP>
7.863843639000001

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
79.96679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylhexadecane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302456 (4-Methylhexadecane)

HMDB0302456
     RDKit          3D
4-Methylhexadecane
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.4818   -0.1576    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    0.6264    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.0178    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -0.2408    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    0.0087    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    0.7516   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    0.9879   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -0.3150   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1043   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.4911   -1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -1.4325   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -0.6715    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8615   -0.6821    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056   -2.0951    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    0.0619    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    1.5144    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    2.2190   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441    0.1683    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    0.0747    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687   -1.2412    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    1.5096    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4852   -0.0165   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    1.6288   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129    1.5684    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.7965    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -0.8664   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    0.5040    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.0137    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.0476   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.6879   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    1.5646   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    1.5253   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.9153   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.9416   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    0.4641   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    0.4383   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -2.0824   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019   -2.0389   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -0.9228   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741   -2.4753   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -1.0958    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    0.3743    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1051   -0.2452   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430   -2.6792    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082   -2.0112    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -2.6057   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466   -0.4622    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6189    0.0551    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348    1.6443    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    1.9925    2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3967    1.7372   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    2.1606   -0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7267    3.2668    0.1826 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
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  4 25  1  0
  4 26  1  0
  5 27  1  0
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  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
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 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
M  END
Download

PDB for HMDB0302456 (4-Methylhexadecane)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      25.863  -8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.529  -8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.196  -8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.862  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.528  -8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.861  -8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.527  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.194  -8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.194 -10.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.526  -8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.193  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.197  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.531  -8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.864  -8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.198  -8.772   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END
Download

3D PDB for HMDB0302456 (4-Methylhexadecane)

COMPND    HMDB0302456
HETATM    1  C1  UNL     1       7.482  -0.158   1.534  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.193   0.626   0.266  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.731   1.018   0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.926  -0.241   0.219  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.427   0.009   0.162  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.045   0.752  -1.094  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.563   0.988  -1.090  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.835  -0.315  -1.053  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.685  -0.104  -1.067  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.304  -1.491  -1.027  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.808  -1.433  -1.036  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.353  -0.671   0.155  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.862  -0.682   0.034  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.406  -2.095   0.036  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.527   0.062   1.157  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.110   1.514   1.210  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.466   2.219  -0.063  1.00  0.00           C  
HETATM   18  H1  UNL     1       6.744   0.168   2.283  1.00  0.00           H  
HETATM   19  H2  UNL     1       8.486   0.075   1.929  1.00  0.00           H  
HETATM   20  H3  UNL     1       7.369  -1.241   1.388  1.00  0.00           H  
HETATM   21  H4  UNL     1       7.837   1.510   0.255  1.00  0.00           H  
HETATM   22  H5  UNL     1       7.485  -0.016  -0.594  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.596   1.629  -0.689  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.513   1.568   1.150  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.123  -0.797   1.146  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.183  -0.866  -0.656  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.073   0.504   1.074  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.968  -1.014   0.145  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.254   0.048  -1.954  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.629   1.688  -1.216  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.219   1.565  -1.974  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.321   1.525  -0.135  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.014  -0.915  -0.135  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.066  -0.942  -1.933  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.975   0.464  -0.167  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.985   0.438  -1.971  1.00  0.00           H  
HETATM   37  H20 UNL     1      -0.937  -2.082  -0.182  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.002  -2.039  -1.952  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.174  -0.923  -1.946  1.00  0.00           H  
HETATM   40  H23 UNL     1      -3.174  -2.475  -0.947  1.00  0.00           H  
HETATM   41  H24 UNL     1      -3.004  -1.096   1.110  1.00  0.00           H  
HETATM   42  H25 UNL     1      -2.998   0.374   0.103  1.00  0.00           H  
HETATM   43  H26 UNL     1      -5.105  -0.245  -0.956  1.00  0.00           H  
HETATM   44  H27 UNL     1      -5.043  -2.679   0.902  1.00  0.00           H  
HETATM   45  H28 UNL     1      -6.508  -2.011   0.149  1.00  0.00           H  
HETATM   46  H29 UNL     1      -5.229  -2.606  -0.929  1.00  0.00           H  
HETATM   47  H30 UNL     1      -5.347  -0.462   2.094  1.00  0.00           H  
HETATM   48  H31 UNL     1      -6.619   0.055   0.950  1.00  0.00           H  
HETATM   49  H32 UNL     1      -4.035   1.644   1.435  1.00  0.00           H  
HETATM   50  H33 UNL     1      -5.667   1.993   2.042  1.00  0.00           H  
HETATM   51  H34 UNL     1      -6.397   1.737  -0.460  1.00  0.00           H  
HETATM   52  H35 UNL     1      -4.635   2.161  -0.804  1.00  0.00           H  
HETATM   53  H36 UNL     1      -5.727   3.267   0.183  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   15   43
CONECT   14   44   45   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   51   52   53
END
Download

SMILES for HMDB0302456 (4-Methylhexadecane)

CCCCCCCCCCCCC(C)CCC
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INCHI for HMDB0302456 (4-Methylhexadecane)

InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H36
Average Molecular Weight240.4677
Monoisotopic Molecular Weight240.281701152
IUPAC Name4-methylhexadecane
Traditional Name4-methylhexadecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC(C)CCC
InChI Identifier
InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3
InChI KeyOREPYGSHKSWUCK-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.94ALOGPS
logP7.86ChemAxon
logS-7.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity79.97 m³·mol⁻¹ChemAxon
Polarizability35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+175.18132859911
AllCCS[M+H-H2O]+171.96832859911
AllCCS[M+Na]+179.02132859911
AllCCS[M+NH4]+178.16432859911
AllCCS[M-H]-173.22932859911
AllCCS[M+Na-2H]-174.89432859911
AllCCS[M+HCOO]-176.85932859911
DeepCCS[M+H]+167.87430932474
DeepCCS[M-H]-163.85430932474
DeepCCS[M-2H]-201.60530932474
DeepCCS[M+Na]+177.26930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 10V, Positive-QTOFsplash10-0006-1290000000-9dde3e0e2dce730ff68a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 20V, Positive-QTOFsplash10-0006-7950000000-7e0872a537846c1e186c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 40V, Positive-QTOFsplash10-05mo-9300000000-e84ece3c0c3df5b4333a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 10V, Negative-QTOFsplash10-000i-0090000000-205429686eae7febb7f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 20V, Negative-QTOFsplash10-000i-0090000000-e5e564b508df187a83222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 40V, Negative-QTOFsplash10-0079-6950000000-c1055fe9305785a669e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 10V, Positive-QTOFsplash10-0006-5290000000-cb1c830b06514caf158a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 20V, Positive-QTOFsplash10-0avl-9200000000-29fe6f367fc31a7630fc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 40V, Positive-QTOFsplash10-052f-9000000000-63204ee622e9248864302021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 10V, Negative-QTOFsplash10-000i-0090000000-8a2f2b469fd423c6c0a42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 20V, Negative-QTOFsplash10-000i-0090000000-8a2f2b469fd423c6c0a42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylhexadecane 40V, Negative-QTOFsplash10-000i-2980000000-0ca18e1770038facb9172021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004632
KNApSAcK IDNot Available
Chemspider ID156200
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound179444
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available