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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:16:51 UTC

Update Date

2021-09-14 15:47:23 UTC

HMDB ID

HMDB0061651

Secondary Accession Numbers

HMDB61651

Metabolite Identification

Common Name

3-hydroxypristanic acid

Description

3-hydroxypristanic acid 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. 3-hydroxypristanic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0061651
     RDKit          3D
3-hydroxypristanic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.5355    0.9179    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933   -0.1661    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700   -0.4388    2.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723    0.2684    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -0.8053    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.6233    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.3949   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.8423   -1.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -0.1405   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -1.2650   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.9154   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.2902   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    0.0771    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.6166   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.5195   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433   -0.1883   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642   -1.2286   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    1.0415    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.2954   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.7704    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    1.4737    2.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289   -0.2747    2.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374    1.3542   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5589    0.5369    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    1.7220    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8924   -1.0874    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -1.4008    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4030   -0.5268    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    0.4183    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    1.2122    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.3410   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.9674    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -1.7546    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -1.5713    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    0.1636    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -1.2815   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    1.4059   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    0.5994   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    1.5985   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    0.7767   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.0661   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -1.3666    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -2.2266   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -0.7469   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -1.8048   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.1893   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.1785    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.9437    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.8079    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    1.5109   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    0.8011   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -0.7841    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -1.4127   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.0504   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274   -1.2531   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    1.9192   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    1.0047    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468    0.6925   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356    2.3566   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -0.5098    1.8205 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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 22 60  1  0
M  END

  Mrv0541 04111415162D          

 22 21  0  0  0  0            999 V2000
    5.9961    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
    6.7105    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
    8.1395    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
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    5.5243    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
   10.9974    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
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    5.5243    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
   13.8552    4.6993    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
   14.5697    3.4618    0.0000 O   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
   15.2842    5.5243    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   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
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061651

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O3/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20)17(5)19(21)22/h14-18,20H,6-13H2,1-5H3,(H,21,22)

> <INCHI_KEY>
QYCJOLFDFWRUFH-UHFFFAOYSA-N

> <FORMULA>
C19H38O3

> <MOLECULAR_WEIGHT>
314.5032

> <EXACT_MASS>
314.282095082

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.690419197302404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,6,10,14-tetramethylpentadecanoic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.985246612999999

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.980072947269875

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7460305372049705

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9279932858552247

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
92.21839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,6,10,14-tetramethylpentadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061651
     RDKit          3D
3-hydroxypristanic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.5355    0.9179    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933   -0.1661    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700   -0.4388    2.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723    0.2684    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -0.8053    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.6233    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.3949   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.8423   -1.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -0.1405   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -1.2650   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.9154   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.2902   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    0.0771    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.6166   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.5195   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433   -0.1883   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642   -1.2286   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    1.0415    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.2954   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.7704    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    1.4737    2.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289   -0.2747    2.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374    1.3542   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5589    0.5369    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    1.7220    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8924   -1.0874    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -1.4008    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4030   -0.5268    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    0.4183    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    1.2122    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.3410   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.9674    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -1.7546    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -1.5713    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    0.1636    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -1.2815   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    1.4059   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    0.5994   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    1.5985   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    0.7767   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.0661   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -1.3666    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -2.2266   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -0.7469   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -1.8048   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.1893   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.1785    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.9437    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.8079    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    1.5109   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    0.8011   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -0.7841    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -1.4127   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.0504   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274   -1.2531   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    1.9192   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    1.0047    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468    0.6925   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356    2.3566   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -0.5098    1.8205 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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 22 60  1  0
M  END

HEADER    PROTEIN                                 11-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-APR-14         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.526  10.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.527   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      17.861  10.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.196  10.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      27.197   6.462   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.531  10.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      29.864   6.462   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0061651
HETATM    1  C1  UNL     1      -7.535   0.918   0.870  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.493  -0.166   1.054  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.370  -0.439   2.528  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.172   0.268   0.435  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.178  -0.805   0.630  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.808  -0.623   0.139  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.557  -0.395  -1.295  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.205   0.842  -1.883  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.048  -0.141  -1.453  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.195  -1.265  -1.000  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.258  -0.915  -1.227  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.734   0.290  -0.505  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.557   0.077   0.983  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.185   0.617  -0.803  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.098  -0.520  -0.404  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.543  -0.188  -0.703  1.00  0.00           C  
HETATM   17  O1  UNL     1       6.364  -1.229  -0.336  1.00  0.00           O  
HETATM   18  C17 UNL     1       5.989   1.041   0.063  1.00  0.00           C  
HETATM   19  C18 UNL     1       7.451   1.295  -0.300  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.837   0.770   1.495  1.00  0.00           C  
HETATM   21  O2  UNL     1       5.088   1.474   2.210  1.00  0.00           O  
HETATM   22  O3  UNL     1       6.529  -0.275   2.067  1.00  0.00           O  
HETATM   23  H1  UNL     1      -7.337   1.354  -0.150  1.00  0.00           H  
HETATM   24  H2  UNL     1      -8.559   0.537   0.919  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.319   1.722   1.595  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.892  -1.087   0.582  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.872  -1.401   2.751  1.00  0.00           H  
HETATM   28  H6  UNL     1      -7.403  -0.527   2.929  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.911   0.418   3.078  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.892   1.212   0.898  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.409   0.341  -0.661  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.097  -0.967   1.749  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.628  -1.755   0.248  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.245  -1.571   0.413  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.230   0.164   0.709  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.773  -1.282  -1.934  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.489   1.406  -2.562  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.044   0.599  -2.570  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.453   1.598  -1.110  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.794   0.777  -0.848  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.851   0.066  -2.511  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.283  -1.367   0.124  1.00  0.00           H  
HETATM   43  H21 UNL     1      -0.467  -2.227  -1.477  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.406  -0.747  -2.321  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.863  -1.805  -0.939  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.163   1.189  -0.793  1.00  0.00           H  
HETATM   47  H25 UNL     1       0.493   0.178   1.233  1.00  0.00           H  
HETATM   48  H26 UNL     1       1.920  -0.944   1.207  1.00  0.00           H  
HETATM   49  H27 UNL     1       2.164   0.808   1.552  1.00  0.00           H  
HETATM   50  H28 UNL     1       3.435   1.511  -0.214  1.00  0.00           H  
HETATM   51  H29 UNL     1       3.297   0.801  -1.883  1.00  0.00           H  
HETATM   52  H30 UNL     1       4.019  -0.784   0.651  1.00  0.00           H  
HETATM   53  H31 UNL     1       3.859  -1.413  -1.054  1.00  0.00           H  
HETATM   54  H32 UNL     1       5.647  -0.050  -1.799  1.00  0.00           H  
HETATM   55  H33 UNL     1       7.227  -1.253  -0.807  1.00  0.00           H  
HETATM   56  H34 UNL     1       5.431   1.919  -0.287  1.00  0.00           H  
HETATM   57  H35 UNL     1       8.085   1.005   0.572  1.00  0.00           H  
HETATM   58  H36 UNL     1       7.747   0.693  -1.178  1.00  0.00           H  
HETATM   59  H37 UNL     1       7.636   2.357  -0.493  1.00  0.00           H  
HETATM   60  H38 UNL     1       7.489  -0.510   1.821  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    9   36
CONECT    8   37   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   14   46
CONECT   13   47   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   18   54
CONECT   17   55
CONECT   18   19   20   56
CONECT   19   57   58   59
CONECT   20   21   21   22
CONECT   22   60
END

HMDB0061651
     RDKit          3D
3-hydroxypristanic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.5355    0.9179    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933   -0.1661    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700   -0.4388    2.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723    0.2684    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777   -0.8053    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.6233    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.3949   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    0.8423   -1.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -0.1405   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -1.2650   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.9154   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.2902   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    0.0771    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    0.6166   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.5195   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433   -0.1883   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642   -1.2286   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    1.0415    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.2954   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8374    0.7704    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    1.4737    2.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289   -0.2747    2.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3374    1.3542   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5589    0.5369    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    1.7220    1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8924   -1.0874    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -1.4008    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4030   -0.5268    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    0.4183    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    1.2122    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.3410   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.9674    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -1.7546    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -1.5713    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    0.1636    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -1.2815   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    1.4059   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0437    0.5994   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    1.5985   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    0.7767   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.0661   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826   -1.3666    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -2.2266   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -0.7469   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -1.8048   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.1893   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    0.1785    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -0.9437    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1642    0.8079    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    1.5109   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    0.8011   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -0.7841    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -1.4127   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466   -0.0504   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274   -1.2531   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    1.9192   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    1.0047    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468    0.6925   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6356    2.3566   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -0.5098    1.8205 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
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 22 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxypristanate	Generator
3-Hydroxypristanic acid	MeSH

Chemical Formula

C₁₉H₃₈O₃

Average Molecular Weight

314.5032

Monoisotopic Molecular Weight

314.282095082

IUPAC Name

3-hydroxy-2,6,10,14-tetramethylpentadecanoic acid

Traditional Name

3-hydroxy-2,6,10,14-tetramethylpentadecanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H38O3/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20)17(5)19(21)22/h14-18,20H,6-13H2,1-5H3,(H,21,22)

InChI Key

QYCJOLFDFWRUFH-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
Long-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Hydroxy acid
Fatty acyl
Fatty acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0061651)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	5.75	ALOGPS
logP	5.99	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	92.22 m³·mol⁻¹	ChemAxon
Polarizability	39.69 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]+	178.202	31661259
DarkChem	[M-H]-	174.598	31661259
DeepCCS	[M+H]+	183.956	30932474
DeepCCS	[M-H]-	181.546	30932474
DeepCCS	[M-2H]-	214.609	30932474
DeepCCS	[M+Na]+	190.589	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	186.4	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	186.9	32859911
AllCCS	[M+HCOO]-	189.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxypristanic acid	CC(C)CCCC(C)CCCC(C)CCC(O)C(C)C(O)=O	3488.5	Standard polar	33892256
3-hydroxypristanic acid	CC(C)CCCC(C)CCCC(C)CCC(O)C(C)C(O)=O	2101.3	Standard non polar	33892256
3-hydroxypristanic acid	CC(C)CCCC(C)CCCC(C)CCC(O)C(C)C(O)=O	2203.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxypristanic acid,1TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCC(O[Si](C)(C)C)C(C)C(=O)O	2249.2	Semi standard non polar	33892256
3-hydroxypristanic acid,1TMS,isomer #2	CC(C)CCCC(C)CCCC(C)CCC(O)C(C)C(=O)O[Si](C)(C)C	2234.1	Semi standard non polar	33892256
3-hydroxypristanic acid,2TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCC(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	2237.5	Semi standard non polar	33892256
3-hydroxypristanic acid,1TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	2471.4	Semi standard non polar	33892256
3-hydroxypristanic acid,1TBDMS,isomer #2	CC(C)CCCC(C)CCCC(C)CCC(O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	2473.3	Semi standard non polar	33892256
3-hydroxypristanic acid,2TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	2690.6	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 - 3-hydroxypristanic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9680000000-6d7c6be42c2c86ebd11e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxypristanic acid GC-MS (2 TMS) - 70eV, Positive	splash10-01vo-9405300000-6cf92b6076d9132fdeba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxypristanic acid 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 - 3-hydroxypristanic acid 10V, Positive-QTOF	splash10-00kb-1192000000-09aeab70ed5c01b43876	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 20V, Positive-QTOF	splash10-00mk-5590000000-19488f726db35646efbd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 40V, Positive-QTOF	splash10-0a4i-9420000000-5b2f1002a9e5e63de30d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 10V, Negative-QTOF	splash10-03di-0049000000-0990e6bfa9cf48e9aee4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 20V, Negative-QTOF	splash10-0i6r-3091000000-ffc7cb62723484ce96aa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 40V, Negative-QTOF	splash10-0pi0-7190000000-d826595d86130a9e2598	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 10V, Negative-QTOF	splash10-03di-0009000000-3b5bab705b508622c8bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 20V, Negative-QTOF	splash10-0i6r-3194000000-5fc4ed0e9547affa13dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 40V, Negative-QTOF	splash10-0a4i-9010000000-e04191915590a4bb51c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 10V, Positive-QTOF	splash10-014i-4389000000-79e34189b78f5315b73f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 20V, Positive-QTOF	splash10-0211-9540000000-1607a7678f4509d836c9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypristanic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-c0219dc3bc2429e17234	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71346921

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Verhoeven NM, Schor DS, Jansen GA, Kok RM, ten Brink HJ, Wanders RJ, Jakobs C: Formation of 2,3-pristenic acid and 3-hydroxypristanic acid from pristanic acid in human liver. J Inherit Metab Dis. 1997 Jul;20(3):441-3. [PubMed:9266376 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
The AOCS Lipid Library [Link]

Showing metabocard for 3-hydroxypristanic acid (HMDB0061651)

MOL for HMDB0061651 (3-hydroxypristanic acid)

3D MOL for HMDB0061651 (3-hydroxypristanic acid)

3D SDF for HMDB0061651 (3-hydroxypristanic acid)

3D-SDF for HMDB0061651 (3-hydroxypristanic acid)

PDB for HMDB0061651 (3-hydroxypristanic acid)

3D PDB for HMDB0061651 (3-hydroxypristanic acid)

SMILES for HMDB0061651 (3-hydroxypristanic acid)

INCHI for HMDB0061651 (3-hydroxypristanic acid)

Structure for HMDB0061651 (3-hydroxypristanic acid)

3D Structure for HMDB0061651 (3-hydroxypristanic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra