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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:20:41 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034497

Secondary Accession Numbers

HMDB34497

Metabolite Identification

Common Name

meso-Pristane

Description

meso-Pristane, also known as norphytan or bute hydrocarbon, belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a significant number of articles have been published on meso-Pristane.

Structure

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

HMDB0034497
     RDKit          3D
meso-Pristane
 59 58  0  0  0  0  0  0  0  0999 V2000
    3.8597    2.4746    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    1.8080    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    2.7105    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.4534    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253   -0.6387    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -0.5087   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -1.7532    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -2.0541    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -1.6824   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.5049   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.2882   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.2718   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -2.6089   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.5315    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -0.3449    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    0.2705    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    1.4791    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189    2.0022   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    1.0504    2.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.5291    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    2.1532   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    3.5839    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.7616    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    2.5704   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    3.7713    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1515    2.3998    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.1458    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    0.5307   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -0.8953    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.5677    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -0.3934   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.3675    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -2.6013   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.1674    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -2.6975    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -2.6726    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -2.6074   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.7479   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -0.3844    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.4300   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    0.7669   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -0.2332   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -0.8799   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -3.3783   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -2.5881   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -2.9895   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -2.0209    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -2.2740    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -0.7205    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    0.4089    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    0.5233   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -0.4688   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    2.2131    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417    2.1120   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    2.9287    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0295    1.2506   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771    0.1564    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    0.7867    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563    1.8366    2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END


  Mrv0541 05061307512D          

 19 18  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 10  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17 11  1  0  0  0  0
 18  5  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034497

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3

> <INCHI_KEY>
XOJVVFBFDXDTEG-UHFFFAOYSA-N

> <FORMULA>
C19H40

> <MOLECULAR_WEIGHT>
268.5209

> <EXACT_MASS>
268.31300128

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.13794555603846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,10,14-tetramethylpentadecane

> <ALOGPS_LOGP>
8.74

> <JCHEM_LOGP>
8.280332262999998

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.01159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pristane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034497
     RDKit          3D
meso-Pristane
 59 58  0  0  0  0  0  0  0  0999 V2000
    3.8597    2.4746    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    1.8080    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    2.7105    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.4534    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253   -0.6387    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -0.5087   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -1.7532    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -2.0541    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -1.6824   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.5049   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.2882   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.2718   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -2.6089   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.5315    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -0.3449    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    0.2705    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    1.4791    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189    2.0022   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    1.0504    2.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.5291    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    2.1532   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    3.5839    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.7616    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    2.5704   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    3.7713    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1515    2.3998    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.1458    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    0.5307   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -0.8953    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.5677    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -0.3934   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.3675    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -2.6013   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.1674    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -2.6975    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -2.6726    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -2.6074   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.7479   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -0.3844    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.4300   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    0.7669   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -0.2332   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -0.8799   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -3.3783   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -2.5881   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -2.9895   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -2.0209    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -2.2740    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -0.7205    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    0.4089    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    0.5233   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -0.4688   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    2.2131    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417    2.1120   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    2.9287    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0295    1.2506   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771    0.1564    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    0.7867    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563    1.8366    2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  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       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   3.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.578   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.244   3.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.575   3.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.909   3.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.911   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.244   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7   10   12                                                       
CONECT    8   11   13                                                       
CONECT    9   14   15                                                       
CONECT   10    7   16                                                       
CONECT   11    8   17                                                       
CONECT   12    7   18                                                       
CONECT   13    8   19                                                       
CONECT   14    9   18                                                       
CONECT   15    9   19                                                       
CONECT   16    1    2   10                                                  
CONECT   17    3    4   11                                                  
CONECT   18    5   12   14                                                  
CONECT   19    6   13   15                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0034497
HETATM    1  C1  UNL     1       3.860   2.475   0.252  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.067   1.808   0.806  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.279   2.710   0.539  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.392   0.453   0.282  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.425  -0.639   0.480  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.064  -0.509  -0.099  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.220  -1.753   0.170  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.014  -2.054   1.602  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.958  -1.682  -0.668  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.122  -0.505  -0.376  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.122  -0.288  -1.159  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.206  -1.272  -1.149  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.815  -2.609  -1.706  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.798  -1.532   0.221  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.390  -0.345   0.887  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.519   0.270   0.098  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.100   1.479   0.814  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.219   2.002  -0.077  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.738   1.050   2.109  1.00  0.00           C  
HETATM   20  H1  UNL     1       3.030   2.529   1.005  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.549   2.153  -0.742  1.00  0.00           H  
HETATM   22  H3  UNL     1       4.111   3.584   0.112  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.025   1.762   1.930  1.00  0.00           H  
HETATM   24  H5  UNL     1       6.582   2.570  -0.528  1.00  0.00           H  
HETATM   25  H6  UNL     1       6.036   3.771   0.684  1.00  0.00           H  
HETATM   26  H7  UNL     1       7.152   2.400   1.152  1.00  0.00           H  
HETATM   27  H8  UNL     1       6.359   0.146   0.806  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.735   0.531  -0.788  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.390  -0.895   1.578  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.889  -1.568   0.023  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.104  -0.393  -1.193  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.531   0.368   0.336  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.821  -2.601  -0.274  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.991  -1.167   2.265  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.126  -2.698   1.714  1.00  0.00           H  
HETATM   36  H17 UNL     1       2.881  -2.673   1.979  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.345  -2.607  -0.436  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.213  -1.748  -1.738  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.097  -0.384   0.723  1.00  0.00           H  
HETATM   40  H21 UNL     1       0.756   0.430  -0.575  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.512   0.767  -1.021  1.00  0.00           H  
HETATM   42  H23 UNL     1      -0.773  -0.233  -2.256  1.00  0.00           H  
HETATM   43  H24 UNL     1      -3.029  -0.880  -1.815  1.00  0.00           H  
HETATM   44  H25 UNL     1      -1.739  -3.378  -0.918  1.00  0.00           H  
HETATM   45  H26 UNL     1      -0.932  -2.588  -2.341  1.00  0.00           H  
HETATM   46  H27 UNL     1      -2.679  -2.989  -2.341  1.00  0.00           H  
HETATM   47  H28 UNL     1      -2.055  -2.021   0.849  1.00  0.00           H  
HETATM   48  H29 UNL     1      -3.621  -2.274   0.061  1.00  0.00           H  
HETATM   49  H30 UNL     1      -3.857  -0.720   1.840  1.00  0.00           H  
HETATM   50  H31 UNL     1      -2.647   0.409   1.217  1.00  0.00           H  
HETATM   51  H32 UNL     1      -4.178   0.523  -0.915  1.00  0.00           H  
HETATM   52  H33 UNL     1      -5.338  -0.469  -0.000  1.00  0.00           H  
HETATM   53  H34 UNL     1      -4.306   2.213   0.973  1.00  0.00           H  
HETATM   54  H35 UNL     1      -5.842   2.112  -1.110  1.00  0.00           H  
HETATM   55  H36 UNL     1      -6.629   2.929   0.351  1.00  0.00           H  
HETATM   56  H37 UNL     1      -7.029   1.251  -0.080  1.00  0.00           H  
HETATM   57  H38 UNL     1      -6.377   0.156   1.865  1.00  0.00           H  
HETATM   58  H39 UNL     1      -5.024   0.787   2.895  1.00  0.00           H  
HETATM   59  H40 UNL     1      -6.456   1.837   2.435  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   23
CONECT    3   24   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    9   33
CONECT    8   34   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   14   43
CONECT   13   44   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   19   53
CONECT   18   54   55   56
CONECT   19   57   58   59
END

HMDB0034497
     RDKit          3D
meso-Pristane
 59 58  0  0  0  0  0  0  0  0999 V2000
    3.8597    2.4746    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    1.8080    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    2.7105    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.4534    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253   -0.6387    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -0.5087   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -1.7532    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -2.0541    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -1.6824   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.5049   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -0.2882   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.2718   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147   -2.6089   -1.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.5315    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896   -0.3449    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    0.2705    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    1.4791    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189    2.0022   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    1.0504    2.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.5291    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    2.1532   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    3.5839    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.7616    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    2.5704   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    3.7713    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1515    2.3998    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.1458    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350    0.5307   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -0.8953    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.5677    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -0.3934   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.3675    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -2.6013   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.1674    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -2.6975    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -2.6726    1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -2.6074   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -1.7479   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968   -0.3844    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.4300   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121    0.7669   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -0.2332   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -0.8799   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -3.3783   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -2.5881   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -2.9895   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550   -2.0209    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210   -2.2740    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -0.7205    1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    0.4089    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    0.5233   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -0.4688   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    2.2131    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417    2.1120   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    2.9287    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0295    1.2506   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771    0.1564    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    0.7867    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563    1.8366    2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bute hydrocarbon	ChEBI
Norphytan	ChEBI
Norphytane	ChEBI
Pristan	ChEBI
2,6,10,14-Tetramethylpentadecane	HMDB
meso-Form	HMDB
2,6,10,14-Tetramethyl-pentadecane	MeSH, HMDB
Tetramethylpentadecane	MeSH, HMDB

Chemical Formula

C₁₉H₄₀

Average Molecular Weight

268.5209

Monoisotopic Molecular Weight

268.31300128

IUPAC Name

2,6,10,14-tetramethylpentadecane

Traditional Name

pristane

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3

InChI Key

XOJVVFBFDXDTEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Branched alkanes

Substituents

Acyclic diterpenoid
Branched alkane
Acyclic alkane
Saturated hydrocarbon
Alkane
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:53181 )
norterpene (CHEBI:53181 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034497)
Membrane (HMDB: HMDB0034497)

Fishes (FooDB: FOOD00865)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-100 °C	Not Available
Boiling Point	296.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	5.3e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.6e-06 g/L	ALOGPS
logP	8.74	ALOGPS
logP	8.28	ChemAxon
logS	-7.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	89.01 m³·mol⁻¹	ChemAxon
Polarizability	38.14 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]+	169.674	31661259
DarkChem	[M-H]-	167.222	31661259
DeepCCS	[M+H]+	176.957	30932474
DeepCCS	[M-H]-	174.599	30932474
DeepCCS	[M-2H]-	208.591	30932474
DeepCCS	[M+Na]+	183.825	30932474
AllCCS	[M+H]+	181.8	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.5	32859911
AllCCS	[M+Na]+	185.3	32859911
AllCCS	[M-H]-	179.5	32859911
AllCCS	[M+Na-2H]-	181.3	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
meso-Pristane	CC(C)CCCC(C)CCCC(C)CCCC(C)C	1602.2	Standard polar	33892256
meso-Pristane	CC(C)CCCC(C)CCCC(C)CCCC(C)C	1712.8	Standard non polar	33892256
meso-Pristane	CC(C)CCCC(C)CCCC(C)CCCC(C)C	1692.9	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 - meso-Pristane GC-MS (Non-derivatized) - 70eV, Positive	splash10-06tf-7940000000-f161d3b0cac0d0b3fff6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - meso-Pristane 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 - meso-Pristane 10V, Positive-QTOF	splash10-014i-0190000000-7a9f9e9a380d19a65807	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 20V, Positive-QTOF	splash10-066r-8980000000-86d1e1cb97038e74343d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 40V, Positive-QTOF	splash10-0a4i-9310000000-dbfea1acb3fba5ed0e3e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 10V, Negative-QTOF	splash10-014i-0090000000-cd4c4ac8314c5c9a06c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 20V, Negative-QTOF	splash10-014i-0090000000-75e05cb65779d8dd3557	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 40V, Negative-QTOF	splash10-0py1-4970000000-2c56e2fb8aeaa6a4824a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 10V, Negative-QTOF	splash10-014i-0090000000-a4259c09321ba8e383f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 20V, Negative-QTOF	splash10-014i-0090000000-a4259c09321ba8e383f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 40V, Negative-QTOF	splash10-014i-0390000000-4035884e6cc3e20e5e3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 10V, Positive-QTOF	splash10-014i-2190000000-eeee02574e811661d532	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 20V, Positive-QTOF	splash10-0079-9310000000-c97040fc74e257025d72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - meso-Pristane 40V, Positive-QTOF	splash10-0abc-9000000000-a0e933c8a0587a50dca2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB012991

KNApSAcK ID

C00053576

Chemspider ID

15182

KEGG Compound ID

Not Available

BioCyc ID

CPD-15252

BiGG ID

Not Available

Wikipedia Link

Pristane

METLIN ID

Not Available

PubChem Compound

15979

PDB ID

Not Available

ChEBI ID

53181

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1165951

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Lanza S, Bruno G, Nicolo F, Callipari G, Tresoldi G: Trinuclear heterobimetallic complexes with binucleating dithioxamides: stereoselective synthesis and solution behavior involving Pd-N bond rupture. Inorg Chem. 2003 Jul 28;42(15):4545-52. [PubMed:12870943 ]
Watanabe K, Klostermeyer H: [Formation of dehydroalanine, lanthionine and lysinoalanine during heat treatment of beta-lactoglobuline A (author's transl)]. Z Lebensm Unters Forsch. 1977 Jun 30;164(2):77-9. [PubMed:18859 ]
Wang C, Armstrong DW, Chang CD: Rapid baseline separation of enantiomers and a mesoform of all-trans-astaxanthin, 13-cis-astaxanthin, adonirubin, and adonixanthin in standards and commercial supplements. J Chromatogr A. 2008 Jun 20;1194(2):172-7. doi: 10.1016/j.chroma.2008.04.063. Epub 2008 May 1. [PubMed:18486137 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for meso-Pristane (HMDB0034497)

MOL for HMDB0034497 (meso-Pristane)

3D MOL for HMDB0034497 (meso-Pristane)

3D SDF for HMDB0034497 (meso-Pristane)

3D-SDF for HMDB0034497 (meso-Pristane)

PDB for HMDB0034497 (meso-Pristane)

3D PDB for HMDB0034497 (meso-Pristane)

SMILES for HMDB0034497 (meso-Pristane)

INCHI for HMDB0034497 (meso-Pristane)

Structure for HMDB0034497 (meso-Pristane)

3D Structure for HMDB0034497 (meso-Pristane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra