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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:29 UTC

Update Date

2022-03-07 02:49:11 UTC

HMDB ID

HMDB0001958

Secondary Accession Numbers

HMDB01958

Metabolite Identification

Common Name

Pristanal

Description

Pristanal, also known as (2R)-pristanal or 2SPR-al, 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. Thus, pristanal is considered to be an isoprenoid lipid molecule. Pristanal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0001958
     RDKit          3D
Pristanal
 58 57  0  0  0  0  0  0  0  0999 V2000
    6.5930    0.8355    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.0555    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    2.4896    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    0.8104   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    0.9661   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    0.0621    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -1.3912    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -2.1597    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -1.7573   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.3441   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -1.9242    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -1.4746    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -1.9176   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -0.0488    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.5759    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    0.5535   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9409    1.2868   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7137    0.6124    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    2.7035    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797    3.5849   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    1.2064    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087   -0.2371    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    1.3817   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    0.3927    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379    3.1294    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    2.8351    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    2.5226    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -0.1846   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    1.5069   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    2.0310   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    0.7667   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.2322    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.3915    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -1.8333    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -1.7155    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -2.3563   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -3.2300    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2041   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -2.8183   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.2282   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.6598   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -1.5655    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -3.0116    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -2.1325    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -2.7162   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -1.1696   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -2.5167   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.5468   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    0.1051    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    0.2136    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    1.6665    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    0.9685   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -0.4940   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160    1.2683   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    1.1513    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7972    0.7428    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -0.4599    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    2.9557    1.0788 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
 19 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
M  END


  Mrv0541 02231219172D          

 20 19  0  0  0  0            999 V2000
    5.3616   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9340   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6484   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3629   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5063   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2208   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9352   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6498   -6.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3642   -7.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6498   -6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787   -6.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918   -6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9340   -6.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 20  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001958

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3

> <INCHI_KEY>
IZJRIIWUSIGEAJ-UHFFFAOYSA-N

> <FORMULA>
C19H38O

> <MOLECULAR_WEIGHT>
282.5044

> <EXACT_MASS>
282.292265838

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06199054729012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
7.057441427666667

> <ALOGPS_LOGS>
-7.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.071844084684145

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014270722238557

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
89.77749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pristanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001958
     RDKit          3D
Pristanal
 58 57  0  0  0  0  0  0  0  0999 V2000
    6.5930    0.8355    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.0555    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    2.4896    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    0.8104   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    0.9661   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    0.0621    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -1.3912    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -2.1597    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -1.7573   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.3441   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -1.9242    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -1.4746    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -1.9176   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -0.0488    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.5759    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    0.5535   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9409    1.2868   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7137    0.6124    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    2.7035    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797    3.5849   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    1.2064    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087   -0.2371    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    1.3817   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    0.3927    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379    3.1294    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    2.8351    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    2.5226    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -0.1846   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    1.5069   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    2.0310   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    0.7667   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.2322    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.3915    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -1.8333    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -1.7155    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -2.3563   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -3.2300    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2041   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -2.8183   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.2282   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.6598   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -1.5655    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -3.0116    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -2.1325    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -2.7162   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -1.1696   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -2.5167   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.5468   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    0.1051    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    0.2136    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    1.6665    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    0.9685   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -0.4940   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160    1.2683   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    1.1513    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7972    0.7428    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -0.4599    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    2.9557    1.0788 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
 19 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      10.008 -13.792   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.342 -13.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.676 -13.792   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.009 -13.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.343 -13.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.677 -13.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.010 -13.792   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.344 -13.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.678 -13.792   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.011 -13.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.345 -13.792   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.679 -13.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.012 -13.792   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.346 -13.022   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.680 -13.792   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.342 -11.482   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.346 -11.482   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      30.014 -13.022   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.011 -11.482   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.677 -11.482   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   18                                                       
CONECT   16    2                                                            
CONECT   17   14                                                            
CONECT   18   15                                                            
CONECT   19   10                                                            
CONECT   20    6                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0001958
HETATM    1  C1  UNL     1       6.593   0.835   0.710  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.115   1.056   0.967  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.997   2.490   1.434  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.407   0.810  -0.337  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.943   0.966  -0.293  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.202   0.062   0.597  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.184  -1.391   0.349  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.447  -2.160   0.359  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.374  -1.757  -0.893  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.054  -1.344  -0.840  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.849  -1.924   0.269  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.333  -1.475   0.255  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.906  -1.918  -1.050  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.454  -0.049   0.599  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.794   0.576   0.688  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.608   0.553  -0.567  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.941   1.287  -0.343  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.714   0.612   0.755  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.717   2.704   0.031  1.00  0.00           C  
HETATM   20  O1  UNL     1      -5.580   3.585  -0.792  1.00  0.00           O  
HETATM   21  H1  UNL     1       7.224   1.206   1.530  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.809  -0.237   0.480  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.825   1.382  -0.241  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.765   0.393   1.759  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.638   3.129   0.793  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.971   2.835   1.530  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.456   2.523   2.454  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.691  -0.185  -0.697  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.881   1.507  -1.110  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.614   2.031  -0.146  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.574   0.767  -1.356  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.471   0.232   1.688  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.109   0.392   0.590  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.553  -1.833   1.193  1.00  0.00           H  
HETATM   35  H15 UNL     1       4.193  -1.715   1.015  1.00  0.00           H  
HETATM   36  H16 UNL     1       3.912  -2.356  -0.629  1.00  0.00           H  
HETATM   37  H17 UNL     1       3.215  -3.230   0.715  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.850  -1.204  -1.742  1.00  0.00           H  
HETATM   39  H19 UNL     1       1.483  -2.818  -1.112  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.167  -0.228  -0.863  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.501  -1.660  -1.830  1.00  0.00           H  
HETATM   42  H22 UNL     1      -0.423  -1.565   1.243  1.00  0.00           H  
HETATM   43  H23 UNL     1      -0.873  -3.012   0.309  1.00  0.00           H  
HETATM   44  H24 UNL     1      -2.806  -2.132   1.043  1.00  0.00           H  
HETATM   45  H25 UNL     1      -2.198  -2.716  -1.469  1.00  0.00           H  
HETATM   46  H26 UNL     1      -2.952  -1.170  -1.837  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.859  -2.517  -0.944  1.00  0.00           H  
HETATM   48  H28 UNL     1      -1.827   0.547  -0.138  1.00  0.00           H  
HETATM   49  H29 UNL     1      -1.875   0.105   1.568  1.00  0.00           H  
HETATM   50  H30 UNL     1      -4.387   0.214   1.566  1.00  0.00           H  
HETATM   51  H31 UNL     1      -3.624   1.666   0.941  1.00  0.00           H  
HETATM   52  H32 UNL     1      -4.098   0.968  -1.450  1.00  0.00           H  
HETATM   53  H33 UNL     1      -4.926  -0.494  -0.851  1.00  0.00           H  
HETATM   54  H34 UNL     1      -6.516   1.268  -1.294  1.00  0.00           H  
HETATM   55  H35 UNL     1      -6.544   1.151   1.730  1.00  0.00           H  
HETATM   56  H36 UNL     1      -7.797   0.743   0.537  1.00  0.00           H  
HETATM   57  H37 UNL     1      -6.498  -0.460   0.829  1.00  0.00           H  
HETATM   58  H38 UNL     1      -5.674   2.956   1.079  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4   24
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    9   34
CONECT    8   35   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   14   44
CONECT   13   45   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   19   54
CONECT   18   55   56   57
CONECT   19   20   20   58
END

HMDB0001958
     RDKit          3D
Pristanal
 58 57  0  0  0  0  0  0  0  0999 V2000
    6.5930    0.8355    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    1.0555    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    2.4896    1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073    0.8104   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    0.9661   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    0.0621    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -1.3912    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -2.1597    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -1.7573   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -1.3441   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -1.9242    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -1.4746    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -1.9176   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -0.0488    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.5759    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    0.5535   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9409    1.2868   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7137    0.6124    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7166    2.7035    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5797    3.5849   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    1.2064    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087   -0.2371    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    1.3817   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    0.3927    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379    3.1294    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    2.8351    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    2.5226    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -0.1846   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813    1.5069   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    2.0310   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    0.7667   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.2322    1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.3915    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -1.8333    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -1.7155    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -2.3563   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -3.2300    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2041   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -2.8183   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.2282   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.6598   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232   -1.5655    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -3.0116    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -2.1325    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -2.7162   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -1.1696   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -2.5167   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.5468   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    0.1051    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    0.2136    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    1.6665    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985    0.9685   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -0.4940   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160    1.2683   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441    1.1513    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7972    0.7428    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978   -0.4599    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    2.9557    1.0788 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
 19 20  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6,10,14-Tetramethylpentadecanal	ChEBI
(2R)-Pristanal	HMDB
(2R,6R,10R)-2,6,10,14-Tetramethylpentadecanal	HMDB
(2S)-Pristanal	HMDB
(2S,6R,10R)-2,6,10,14-Tetramethylpentadecanal	HMDB
2(R)-Pristanal	HMDB
2(S)-Pristanal	HMDB
2RPR-Al (2R,6R,10R,14)-tetramethylpentadecanal	HMDB
2SPR-Al	HMDB

Chemical Formula

C₁₉H₃₈O

Average Molecular Weight

282.5044

Monoisotopic Molecular Weight

282.292265838

IUPAC Name

2,6,10,14-tetramethylpentadecanal

Traditional Name

pristanal

CAS Registry Number

105373-75-9

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)C=O

InChI Identifier

InChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3

InChI Key

IZJRIIWUSIGEAJ-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

Substituents

Acyclic diterpenoid
Fatty aldehyde
Fatty acyl
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-methyl-branched fatty aldehyde (CHEBI:49189 )
Acyclic diterpenoids (LMPR0104010012 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Peroxisome (HMDB: HMDB0001958)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001958)

Source

Endogenous

Endogenous (HMDB: HMDB0001958)

Animal

Animal (HMDB: HMDB0001958)

Exogenous

Food

Food (HMDB: HMDB0001958)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0001958)

Process

Role

Biological role

Energy source (HMDB: HMDB0001958)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0001958)

Physical Properties

State

Solid

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	1.7e-05 g/L	ALOGPS
logP	7.79	ALOGPS
logP	7.06	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	16.07	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	89.78 m³·mol⁻¹	ChemAxon
Polarizability	38.06 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]+	170.822	31661259
DarkChem	[M-H]-	168.805	31661259
AllCCS	[M+H]+	183.983	32859911
AllCCS	[M-H]-	180.618	32859911
DeepCCS	[M+H]+	179.161	30932474
DeepCCS	[M-H]-	176.675	30932474
DeepCCS	[M-2H]-	210.93	30932474
DeepCCS	[M+Na]+	186.901	30932474
AllCCS	[M+H]+	184.0	32859911
AllCCS	[M+H-H2O]+	181.1	32859911
AllCCS	[M+NH4]+	186.6	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	180.6	32859911
AllCCS	[M+Na-2H]-	182.4	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.24 minutes	32390414
Predicted by Siyang on May 30, 2022	29.605 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.28 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3402.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1044.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	382.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	619.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	678.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1453.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1350.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	240.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2506.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	912.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2530.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	935.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	666.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1003.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	852.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pristanal	CC(C)CCCC(C)CCCC(C)CCCC(C)C=O	2213.0	Standard polar	33892256
Pristanal	CC(C)CCCC(C)CCCC(C)CCCC(C)C=O	1915.7	Standard non polar	33892256
Pristanal	CC(C)CCCC(C)CCCC(C)CCCC(C)C=O	1907.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pristanal,1TMS,isomer #1	CC(=CO[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C	2074.6	Semi standard non polar	33892256
Pristanal,1TMS,isomer #1	CC(=CO[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C	2019.7	Standard non polar	33892256
Pristanal,1TMS,isomer #1	CC(=CO[Si](C)(C)C)CCCC(C)CCCC(C)CCCC(C)C	2042.8	Standard polar	33892256
Pristanal,1TBDMS,isomer #1	CC(=CO[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C	2293.4	Semi standard non polar	33892256
Pristanal,1TBDMS,isomer #1	CC(=CO[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C	2168.1	Standard non polar	33892256
Pristanal,1TBDMS,isomer #1	CC(=CO[Si](C)(C)C(C)(C)C)CCCC(C)CCCC(C)CCCC(C)C	2178.5	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Peroxisome

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Oxidation of Branched Chain Fatty Acids		Not Available
Phytanic Acid Peroxisomal Oxidation		Not Available
Refsum Disease		Not Available

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

FDB022765

KNApSAcK ID

Not Available

Chemspider ID

13628282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2364547

Wikipedia Link

Not Available

METLIN ID

6402

PubChem Compound

14671060

PDB ID

Not Available

ChEBI ID

49189

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Jung, Michael E.; Liu, Ching Yang. Efficient synthesis of a head-to-head isoprenoid geochemical biomarker from phytol. Journal of Organic Chemistry (1986), 51(26), 5446-7.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Aldehyde dehydrogenase, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: ALDH2
Uniprot ID:: P05091
Molecular weight:: 56380.93

Enzyme Details

2. 2-hydroxyacyl-CoA lyase 1

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes a carbon-carbon cleavage reaction; cleaves a 2-hydroxy-3-methylacyl-CoA into formyl-CoA and a 2-methyl-branched fatty aldehyde.
Gene Name:: HACL1
Uniprot ID:: Q9UJ83
Molecular weight:: 63728.095

Reactions

2-Hydroxyphytanoyl-CoA → Pristanal + Formyl-CoA	details

Showing metabocard for Pristanal (HMDB0001958)

MOL for HMDB0001958 (Pristanal)

3D MOL for HMDB0001958 (Pristanal)

3D SDF for HMDB0001958 (Pristanal)

3D-SDF for HMDB0001958 (Pristanal)

PDB for HMDB0001958 (Pristanal)

3D PDB for HMDB0001958 (Pristanal)

SMILES for HMDB0001958 (Pristanal)

INCHI for HMDB0001958 (Pristanal)

Structure for HMDB0001958 (Pristanal)

3D Structure for HMDB0001958 (Pristanal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

Reactions