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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-11 22:17:28 UTC

Update Date

2021-09-14 15:47:23 UTC

HMDB ID

HMDB0061666

Secondary Accession Numbers

HMDB61666

Metabolite Identification

Common Name

2-hydroxyphytanic acid

Description

2-hydroxyphytanic acid, also known as α-hydroxyphytanate, 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. 2-hydroxyphytanic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0061666
     RDKit          3D
2-hydroxyphytanic acid
 63 62  0  0  0  0  0  0  0  0999 V2000
    5.5397   -2.1468   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -0.8100   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163   -0.8890    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.1148    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    0.2496   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    1.1289   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.6524    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.7082    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    1.6848    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    2.4975    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    1.9477    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    1.1025   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    1.7807   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    0.7829   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.0857   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.3893   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -1.1012   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -2.4341    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574   -1.4642   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687   -2.1400    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1018   -0.3010   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9634    0.3778   -1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0720    0.0539    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -2.1147   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -2.3668   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331   -2.9262   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -0.3634   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226   -1.4099    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361    0.1584    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578   -1.4643   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -0.5080    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    1.0524    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.6252   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -0.8001   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    2.1383   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.2646   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.4705    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -0.7000    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -1.0860    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.4455    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    2.3602    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    1.1689    2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    3.3154    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    3.1956    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    1.3319    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.7592    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    0.1220   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    2.3299   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    2.5697   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    1.0651   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    1.7244   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.3422    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    0.5186   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.9823   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -0.8488   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457    0.6360   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -0.5006    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737   -2.9249    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -3.0498   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -2.3464    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3581   -2.2056   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427   -1.5760    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8748    0.5668   -0.0661 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  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 23 63  1  0
M  END


  Mrv0541 04111415172D          

 23 22  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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
 11 13  1  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061666

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)

> <INCHI_KEY>
CGKMKXBKVBXUGK-UHFFFAOYSA-N

> <FORMULA>
C20H40O3

> <MOLECULAR_WEIGHT>
328.5298

> <EXACT_MASS>
328.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.71783526397061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
6.611546972333334

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.044465315717531

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.370703115872592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8960027870429252

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
96.69319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyphytanic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061666
     RDKit          3D
2-hydroxyphytanic acid
 63 62  0  0  0  0  0  0  0  0999 V2000
    5.5397   -2.1468   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -0.8100   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163   -0.8890    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.1148    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    0.2496   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    1.1289   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.6524    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.7082    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    1.6848    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    2.4975    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    1.9477    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    1.1025   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    1.7807   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    0.7829   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.0857   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.3893   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -1.1012   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -2.4341    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574   -1.4642   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687   -2.1400    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1018   -0.3010   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9634    0.3778   -1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0720    0.0539    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -2.1147   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -2.3668   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331   -2.9262   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -0.3634   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226   -1.4099    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361    0.1584    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578   -1.4643   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -0.5080    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    1.0524    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.6252   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -0.8001   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    2.1383   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.2646   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.4705    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -0.7000    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -1.0860    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.4455    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    2.3602    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    1.1689    2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    3.3154    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    3.1956    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    1.3319    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.7592    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    0.1220   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    2.3299   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    2.5697   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    1.0651   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    1.7244   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.3422    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    0.5186   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.9823   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -0.8488   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457    0.6360   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -0.5006    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737   -2.9249    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -3.0498   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -2.3464    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3581   -2.2056   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427   -1.5760    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8748    0.5668   -0.0661 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  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 23 63  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  O   UNK     0      14.836  10.106   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.170   7.796   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      17.504  11.646   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.837   7.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.172   7.796   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.507   7.796   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.842   7.796   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0061666
HETATM    1  C1  UNL     1       5.540  -2.147  -0.961  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.159  -0.810  -0.718  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.416  -0.889   0.115  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.196   0.115   0.056  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.976   0.250  -0.806  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.896   1.129  -0.275  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.345   0.652   1.062  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.755  -0.708   1.040  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.703   1.685   1.881  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.560   2.498   1.480  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.744   1.948   1.151  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.999   1.103  -0.020  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.693   1.781  -1.342  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.526   0.783  -0.104  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.783  -0.086  -1.309  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.264  -0.389  -1.382  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.784  -1.101  -0.194  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.107  -2.434   0.059  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.257  -1.464  -0.424  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.669  -2.140   0.754  1.00  0.00           O  
HETATM   21  C20 UNL     1      -7.102  -0.301  -0.679  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.963   0.378  -1.716  1.00  0.00           O  
HETATM   23  O3  UNL     1      -8.072   0.054   0.247  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.020  -2.115  -1.953  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.781  -2.367  -0.182  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.333  -2.926  -0.982  1.00  0.00           H  
HETATM   27  H4  UNL     1       6.433  -0.363  -1.688  1.00  0.00           H  
HETATM   28  H5  UNL     1       7.123  -1.410   1.067  1.00  0.00           H  
HETATM   29  H6  UNL     1       7.736   0.158   0.325  1.00  0.00           H  
HETATM   30  H7  UNL     1       8.158  -1.464  -0.456  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.922  -0.508   0.955  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.692   1.052   0.310  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.246   0.625  -1.832  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.623  -0.800  -0.999  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.331   2.138  -0.087  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.068   1.265  -0.998  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.365   0.470   1.637  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.858  -0.700   1.714  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.517  -1.086   0.025  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.438  -1.446   1.477  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.551   2.360   2.284  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.413   1.169   2.877  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.874   3.315   0.728  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.365   3.196   2.392  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.109   1.332   2.059  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.562   2.759   1.145  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.537   0.122  -0.043  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.605   2.330  -1.647  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.086   2.570  -1.208  1.00  0.00           H  
HETATM   50  H27 UNL     1      -0.459   1.065  -2.153  1.00  0.00           H  
HETATM   51  H28 UNL     1      -3.095   1.724  -0.246  1.00  0.00           H  
HETATM   52  H29 UNL     1      -2.837   0.342   0.846  1.00  0.00           H  
HETATM   53  H30 UNL     1      -2.540   0.519  -2.208  1.00  0.00           H  
HETATM   54  H31 UNL     1      -2.159  -0.982  -1.346  1.00  0.00           H  
HETATM   55  H32 UNL     1      -4.536  -0.849  -2.348  1.00  0.00           H  
HETATM   56  H33 UNL     1      -4.746   0.636  -1.383  1.00  0.00           H  
HETATM   57  H34 UNL     1      -4.751  -0.501   0.732  1.00  0.00           H  
HETATM   58  H35 UNL     1      -4.674  -2.925   0.889  1.00  0.00           H  
HETATM   59  H36 UNL     1      -4.261  -3.050  -0.838  1.00  0.00           H  
HETATM   60  H37 UNL     1      -3.071  -2.346   0.383  1.00  0.00           H  
HETATM   61  H38 UNL     1      -6.358  -2.206  -1.241  1.00  0.00           H  
HETATM   62  H39 UNL     1      -7.343  -1.576   1.239  1.00  0.00           H  
HETATM   63  H40 UNL     1      -8.875   0.567  -0.066  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9   37
CONECT    8   38   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   14   47
CONECT   13   48   49   50
CONECT   14   15   51   52
CONECT   15   16   53   54
CONECT   16   17   55   56
CONECT   17   18   19   57
CONECT   18   58   59   60
CONECT   19   20   21   61
CONECT   20   62
CONECT   21   22   22   23
CONECT   23   63
END

HMDB0061666
     RDKit          3D
2-hydroxyphytanic acid
 63 62  0  0  0  0  0  0  0  0999 V2000
    5.5397   -2.1468   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586   -0.8100   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163   -0.8890    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.1148    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    0.2496   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    1.1289   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    0.6524    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.7082    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    1.6848    1.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    2.4975    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444    1.9477    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    1.1025   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    1.7807   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    0.7829   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.0857   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.3893   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -1.1012   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -2.4341    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2574   -1.4642   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687   -2.1400    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1018   -0.3010   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9634    0.3778   -1.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0720    0.0539    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -2.1147   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -2.3668   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3331   -2.9262   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -0.3634   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1226   -1.4099    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361    0.1584    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1578   -1.4643   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -0.5080    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    1.0524    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    0.6252   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -0.8001   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    2.1383   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.2646   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.4705    1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -0.7000    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -1.0860    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -1.4455    1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    2.3602    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    1.1689    2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    3.3154    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    3.1956    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    1.3319    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619    2.7592    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    0.1220   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    2.3299   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    2.5697   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    1.0651   -2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    1.7244   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.3422    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    0.5186   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.9823   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359   -0.8488   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457    0.6360   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -0.5006    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737   -2.9249    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615   -3.0498   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705   -2.3464    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3581   -2.2056   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427   -1.5760    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8748    0.5668   -0.0661 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  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 23 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha-Hydroxyphytanic acid	ChEBI
a-Hydroxyphytanate	Generator
a-Hydroxyphytanic acid	Generator
alpha-Hydroxyphytanate	Generator
Α-hydroxyphytanate	Generator
Α-hydroxyphytanic acid	Generator
2-Hydroxyphytanate	Generator

Chemical Formula

C₂₀H₄₀O₃

Average Molecular Weight

328.5298

Monoisotopic Molecular Weight

328.297745146

IUPAC Name

2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid

Traditional Name

2-hydroxyphytanic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-hydroxy fatty acid (CHEBI:37258 )
Acyclic diterpenoids (LMPR0104010011 )

Ontology

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	0.00079 g/L	ALOGPS
logP	6.31	ALOGPS
logP	6.61	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-3.9	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	14	ChemAxon
Refractivity	96.69 m³·mol⁻¹	ChemAxon
Polarizability	41.72 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]+	181.613	31661259
DarkChem	[M-H]-	176.116	31661259
DeepCCS	[M+H]+	189.842	30932474
DeepCCS	[M-H]-	187.484	30932474
DeepCCS	[M-2H]-	220.442	30932474
DeepCCS	[M+Na]+	196.132	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	191.4	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	188.5	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-hydroxyphytanic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O	3180.9	Standard polar	33892256
2-hydroxyphytanic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O	2190.7	Standard non polar	33892256
2-hydroxyphytanic acid	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O	2264.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-hydroxyphytanic acid,1TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O[Si](C)(C)C)C(=O)O	2315.9	Semi standard non polar	33892256
2-hydroxyphytanic acid,1TMS,isomer #2	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)O[Si](C)(C)C	2278.7	Semi standard non polar	33892256
2-hydroxyphytanic acid,2TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2318.5	Semi standard non polar	33892256
2-hydroxyphytanic acid,1TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O[Si](C)(C)C(C)(C)C)C(=O)O	2543.3	Semi standard non polar	33892256
2-hydroxyphytanic acid,1TBDMS,isomer #2	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)O[Si](C)(C)C(C)(C)C	2507.7	Semi standard non polar	33892256
2-hydroxyphytanic acid,2TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCCC(C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2774.2	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 - 2-hydroxyphytanic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0036-7592000000-93e8c78420b3e951d428	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-hydroxyphytanic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0a4r-9535300000-c45f32fae7dfd60b82d1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-hydroxyphytanic 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 - 2-hydroxyphytanic acid 10V, Positive-QTOF	splash10-01u0-0189000000-acffae55292875055675	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 20V, Positive-QTOF	splash10-0pe9-4691000000-dc47d7c4aeff7bef88f4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 40V, Positive-QTOF	splash10-0a4i-9610000000-a5cd77a8cb7b13d7f533	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 10V, Negative-QTOF	splash10-0059-0059000000-698571f45f3c48cd9ab0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 20V, Negative-QTOF	splash10-0kcr-0097000000-848d32c1860609f4de5e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 40V, Negative-QTOF	splash10-0udi-4190000000-90c7f912c1ebbe5ffbe8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 10V, Negative-QTOF	splash10-004i-0009000000-0db720edc5f0a1a4a5f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 20V, Negative-QTOF	splash10-0059-0089000000-c51ba34700969141e294	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 40V, Negative-QTOF	splash10-06vl-9484000000-0b1c5696127f5689f084	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 10V, Positive-QTOF	splash10-004i-3269000000-62f3de085dd34db16845	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 20V, Positive-QTOF	splash10-08ni-9621000000-14fde3e3aa430551f9f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-hydroxyphytanic acid 40V, Positive-QTOF	splash10-0a59-9100000000-f72538c10980ec875388	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

189026

PDB ID

Not Available

ChEBI ID

37258

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

Wanders RJ, van Roermund CW, Schor DS, ten Brink HJ, Jakobs C: 2-Hydroxyphytanic acid oxidase activity in rat and human liver and its deficiency in the Zellweger syndrome. Biochim Biophys Acta. 1994 Nov 29;1227(3):177-82. [PubMed:7986825 ]
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 2-hydroxyphytanic acid (HMDB0061666)

MOL for HMDB0061666 (2-hydroxyphytanic acid)

3D MOL for HMDB0061666 (2-hydroxyphytanic acid)

3D SDF for HMDB0061666 (2-hydroxyphytanic acid)

3D-SDF for HMDB0061666 (2-hydroxyphytanic acid)

PDB for HMDB0061666 (2-hydroxyphytanic acid)

3D PDB for HMDB0061666 (2-hydroxyphytanic acid)

SMILES for HMDB0061666 (2-hydroxyphytanic acid)

INCHI for HMDB0061666 (2-hydroxyphytanic acid)

Structure for HMDB0061666 (2-hydroxyphytanic acid)

3D Structure for HMDB0061666 (2-hydroxyphytanic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra