Hmdb loader

Showing metabocard for 2-Hydroxyphytanoyl-CoA (HMDB0001295)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:09 UTC
HMDB IDHMDB0001295
Secondary Accession Numbers
  • HMDB01295
Metabolite Identification
Common Name2-Hydroxyphytanoyl-CoA
Description2-Hydroxyphytanoyl-CoA, also known as 3S2hphy-CoA, belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Thus, 2-hydroxyphytanoyl-CoA is considered to be a fatty ester lipid molecule. 2-Hydroxyphytanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. In humans, 2-hydroxyphytanoyl-CoA is involved in oxidation of branched-chain fatty acids.
Structure
Data?1582752190
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001295 (2-Hydroxyphytanoyl-CoA)


  Mrv0541 02231219022D          

 70 72  0  0  1  0            999 V2000
   -2.0481    3.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    2.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4929    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    4.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    1.2618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0784    2.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    4.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    3.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    4.7303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    1.2618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1639    0.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    2.0543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2244    4.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073    0.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375    4.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    5.5532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    0.6767    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    1.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    1.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9796    1.7434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0001295 (2-Hydroxyphytanoyl-CoA)

HMDB0001295
     RDKit          3D
2-Hydroxyphytanoyl-CoA
144146  0  0  0  0  0  0  0  0999 V2000
  -18.4812    1.0228    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0723   -0.0850    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3201   -0.7243   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2988    0.5027   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0552    1.2094   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9925    0.4198    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3352   -0.6580   -0.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2037   -1.7583   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4386   -0.1399   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3361    0.7177   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4423   -0.0242   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3235    0.9122    0.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9566    2.1325    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246    0.2339    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7865   -1.0045    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9373   -1.7742    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440   -1.1575    2.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9676    0.0525    3.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -0.9641    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -0.1382    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -0.4317    2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -0.9441    3.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.8464    1.5367 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    1.2431   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.1678   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0475    0.9142   -0.5115 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3334   -0.1765   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3068    0.7088   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7409   -0.1497   -0.3161 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.0629    0.1433    1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9524    0.3995   -1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578   -1.7731   -0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8530   -2.7028   -0.7324 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3979   -4.1602   -0.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5242   -2.4812   -2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9487   -2.4227    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2665   -2.3780    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1517   -2.1267    1.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4756   -2.0657    0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0242   -0.8764    1.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1546   -0.4995    0.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4279   -0.5074    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2419   -0.1021    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4583    0.1676   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8100    0.6221   -2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1725    0.8513   -2.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8173    0.8091   -3.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5395    0.5678   -2.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1920    0.1277   -1.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1451   -0.0818   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8550    0.0918    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0485    1.2653    1.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7484   -0.7721    1.8156 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9465   -0.8187    3.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5744   -0.3150    4.0412 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.4986   -1.3738    3.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9133   -0.1896    5.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9742    1.1088    3.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6521    1.3892    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2026    0.5478    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0077    1.7893    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5333   -0.8282    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5811   -0.2272   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1504   -0.6285    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1161   -1.7902   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2174   -0.2206   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9921    1.3058   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3593    2.0200    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6727    1.7638   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3676   -0.0390    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2097    1.1533    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0001295 (2-Hydroxyphytanoyl-CoA)


  Mrv0541 02231219022D          

 70 72  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0001295

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/m1/s1

> <INCHI_KEY>
WNVFJMYPVBOLKV-PJDIVXIPSA-N

> <FORMULA>
C41H74N7O18P3S

> <MOLECULAR_WEIGHT>
1078.049

> <EXACT_MASS>
1077.402388825

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
108.19569710196436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
-0.14031818329968412

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8334045176178444

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
256.2575000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001295 (2-Hydroxyphytanoyl-CoA)

HMDB0001295
     RDKit          3D
2-Hydroxyphytanoyl-CoA
144146  0  0  0  0  0  0  0  0999 V2000
  -18.4812    1.0228    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0723   -0.0850    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3201   -0.7243   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2988    0.5027   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0552    1.2094   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9925    0.4198    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3352   -0.6580   -0.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2037   -1.7583   -1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4386   -0.1399   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3361    0.7177   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4423   -0.0242   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3235    0.9122    0.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9566    2.1325    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246    0.2339    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7865   -1.0045    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9373   -1.7742    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440   -1.1575    2.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9676    0.0525    3.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -0.9641    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8820   -0.1382    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -0.4317    2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -0.9441    3.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.8464    1.5367 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    1.2431   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    0.1678   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -0.1451   -0.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    0.7763   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    1.9672   -1.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    0.2805   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    1.4013   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    0.9142   -0.5115 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    1.7512   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    2.9738   -0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    1.1734   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4265    2.2501   -0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167    0.4472   -1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   -0.6557   -1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361    1.4525   -2.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334   -0.1765   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3068    0.7088   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7409   -0.1497   -0.3161 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.0629    0.1433    1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9524    0.3995   -1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578   -1.7731   -0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8530   -2.7028   -0.7324 P   0  0  0  0  0  5  0  0  0  0  0  0
   10.3979   -4.1602   -0.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5242   -2.4812   -2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9487   -2.4227    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2665   -2.3780    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1517   -2.1267    1.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4756   -2.0657    0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0242   -0.8764    1.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1546   -0.4995    0.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4279   -0.5074    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2419   -0.1021    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4583    0.1676   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8100    0.6221   -2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1725    0.8513   -2.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8173    0.8091   -3.1946 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5395    0.5678   -2.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1920    0.1277   -1.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1451   -0.0818   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8550    0.0918    1.1842 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0485    1.2653    1.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7484   -0.7721    1.8156 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9465   -0.8187    3.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5744   -0.3150    4.0412 P   0  0  0  0  0  5  0  0  0  0  0  0
   11.4986   -1.3738    3.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9133   -0.1896    5.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9742    1.1088    3.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6521    1.3892    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2026    0.5478    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0077    1.7893    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5333   -0.8282    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5811   -0.2272   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1504   -0.6285    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1161   -1.7902   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2174   -0.2206   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9921    1.3058   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3593    2.0200    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6727    1.7638   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3676   -0.0390    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2097    1.1533    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6226   -1.1688    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6122   -2.7382   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4003   -1.6220   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0947   -1.9973   -0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0196    0.3120   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9646   -1.0526   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6877    1.6574   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7574    1.0798   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0429   -0.9431   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9850   -0.2916    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7354    1.1991   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2423    2.8831    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8989    1.8498    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2362    2.5609    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0464    0.0984    2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6442    1.0315    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6270   -1.7073    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2944   -0.7738   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274   -2.7175    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5967   -2.1758    2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3454   -1.9500    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6251    1.0056    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3326   -0.0080    4.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0022    0.1077    3.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153   -1.9755    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    0.5896    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    2.1625   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777    1.5841   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -0.7411   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    0.5297   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -1.1502   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -0.1981    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -0.5097   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    2.1747   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    1.8634   -1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -0.0911   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366    0.4751    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426    2.2796    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -0.2697   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989   -1.4187   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019   -1.2129   -2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    1.3507   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    2.5017   -2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    1.3520   -3.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182   -0.6900   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -0.8908   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.2826   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3712   -1.5496   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3843   -1.5755   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4649   -3.3786   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9167   -2.9581    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2468   -0.9796    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8043   -0.7940    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    1.7298   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7213    0.1378   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7943    0.7515   -3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940    0.1878    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4087    1.9442    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7599   -0.4348    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    0.6127    5.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0926    1.3001    3.7439 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
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
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 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
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 48 49  1  0
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 53 54  1  0
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 56 57  2  0
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 67 69  1  0
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  1 71  1  0
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  2 74  1  0
  3 75  1  0
  3 76  1  0
  3 77  1  0
  4 78  1  0
  4 79  1  0
  5 80  1  0
  5 81  1  0
  6 82  1  0
  6 83  1  0
  7 84  1  1
  8 85  1  0
  8 86  1  0
  8 87  1  0
  9 88  1  0
  9 89  1  0
 10 90  1  0
 10 91  1  0
 11 92  1  0
 11 93  1  0
 12 94  1  6
 13 95  1  0
 13 96  1  0
 13 97  1  0
 14 98  1  0
 14 99  1  0
 15100  1  0
 15101  1  0
 16102  1  0
 16103  1  0
 17104  1  1
 18105  1  0
 18106  1  0
 18107  1  0
 19108  1  0
 20109  1  0
 24110  1  0
 24111  1  0
 25112  1  0
 25113  1  0
 26114  1  0
 29115  1  0
 29116  1  0
 30117  1  0
 30118  1  0
 31119  1  0
 34120  1  0
 35121  1  0
 37122  1  0
 37123  1  0
 37124  1  0
 38125  1  0
 38126  1  0
 38127  1  0
 39128  1  0
 39129  1  0
 43130  1  0
 47131  1  0
 49132  1  0
 49133  1  0
 50134  1  1
 52135  1  1
 54136  1  0
 58137  1  0
 58138  1  0
 60139  1  0
 63140  1  6
 64141  1  0
 65142  1  1
 69143  1  0
 70144  1  0
M  END
Download

PDB for HMDB0001295 (2-Hydroxyphytanoyl-CoA)

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  N   UNK     0      -3.823   6.486   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.460   3.812   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.520   6.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.823   8.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.927   2.355   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.746   4.745   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.520   8.045   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -7.886   5.701   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -5.177   8.830   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -6.509   2.355   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.039   1.104   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.998   3.835   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.886   8.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.217   6.486   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.294   1.252   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.443   4.279   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -9.217   8.045   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -7.886  10.366   0.000  0.00  0.00           N+0
HETATM   19  P   UNK     0      -8.944   1.263   0.000  0.00  0.00           P+0
HETATM   20  O   UNK     0     -10.548   3.289   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.819   2.731   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -10.445   1.218   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.955  -0.296   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0     -13.029   3.254   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0     -13.029  -0.011   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -13.006   4.825   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -14.565   3.289   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0     -13.006  -3.152   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0     -11.402  -3.129   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -13.040  -4.984   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -14.553  -3.129   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.070  -2.355   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.739  -3.129   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.396  -2.355   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.716  -4.563   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.762  -1.536   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.065  -3.129   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.396  -0.797   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -4.722  -2.355   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -6.065  -4.665   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.402  -3.129   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.048  -2.355   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.717  -3.129   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       0.626  -2.355   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      -0.717  -4.665   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.957  -3.129   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.300  -2.355   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0       4.563  -3.209   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0       5.929  -2.503   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.226  -3.334   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.906  -0.842   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.568  -2.572   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.180  -4.870   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.899  -3.345   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.568  -1.035   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.253  -2.572   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.573  -3.345   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.916  -2.572   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.247  -3.345   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.916  -1.035   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.590  -2.572   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.921  -3.345   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.253  -2.572   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.607  -3.345   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.253  -1.035   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      21.938  -2.572   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.269  -3.345   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      24.601  -2.572   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      25.943  -3.345   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      24.601  -1.035   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2   12                                                       
CONECT    7    3   13    9                                                  
CONECT    8    3   14                                                       
CONECT    9    4    7                                                       
CONECT   10    5   15   12                                                  
CONECT   11    5                                                            
CONECT   12    6   16   10                                                  
CONECT   13    7   17   18                                                  
CONECT   14    8   17                                                       
CONECT   15   10   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   14                                                       
CONECT   18   13                                                            
CONECT   19   15   21   22   23                                             
CONECT   20   16   24                                                       
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   20   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   37   38                                                  
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   34   39   40                                                  
CONECT   38   34                                                            
CONECT   39   37   41                                                       
CONECT   40   37                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   46                                                       
CONECT   45   43                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52   53                                                  
CONECT   51   49                                                            
CONECT   52   50   54   55                                                  
CONECT   53   50                                                            
CONECT   54   52   56                                                       
CONECT   55   52                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58   61                                                       
CONECT   60   58                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63   66                                                       
CONECT   65   63                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END
Download

3D PDB for HMDB0001295 (2-Hydroxyphytanoyl-CoA)

COMPND    HMDB0001295
HETATM    1  C1  UNL     1     -18.481   1.023   1.279  1.00  0.00           C  
HETATM    2  C2  UNL     1     -18.072  -0.085   0.320  1.00  0.00           C  
HETATM    3  C3  UNL     1     -19.320  -0.724  -0.248  1.00  0.00           C  
HETATM    4  C4  UNL     1     -17.299   0.503  -0.850  1.00  0.00           C  
HETATM    5  C5  UNL     1     -16.055   1.209  -0.451  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.992   0.420   0.206  1.00  0.00           C  
HETATM    7  C7  UNL     1     -14.335  -0.658  -0.573  1.00  0.00           C  
HETATM    8  C8  UNL     1     -15.204  -1.758  -1.085  1.00  0.00           C  
HETATM    9  C9  UNL     1     -13.439  -0.140  -1.670  1.00  0.00           C  
HETATM   10  C10 UNL     1     -12.336   0.718  -1.174  1.00  0.00           C  
HETATM   11  C11 UNL     1     -11.442  -0.024  -0.211  1.00  0.00           C  
HETATM   12  C12 UNL     1     -10.324   0.912   0.216  1.00  0.00           C  
HETATM   13  C13 UNL     1     -10.957   2.133   0.865  1.00  0.00           C  
HETATM   14  C14 UNL     1      -9.425   0.234   1.262  1.00  0.00           C  
HETATM   15  C15 UNL     1      -8.786  -1.004   0.751  1.00  0.00           C  
HETATM   16  C16 UNL     1      -7.937  -1.774   1.678  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.744  -1.157   2.287  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.968   0.053   3.135  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.565  -0.964   1.349  1.00  0.00           C  
HETATM   20  O1  UNL     1      -5.882  -0.138   0.303  1.00  0.00           O  
HETATM   21  C20 UNL     1      -4.428  -0.432   2.127  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.224  -0.944   3.260  1.00  0.00           O  
HETATM   23  S1  UNL     1      -3.379   0.846   1.537  1.00  0.00           S  
HETATM   24  C21 UNL     1      -3.537   1.243  -0.185  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.069   0.168  -1.132  1.00  0.00           C  
HETATM   26  N1  UNL     1      -1.702  -0.145  -0.883  1.00  0.00           N  
HETATM   27  C23 UNL     1      -0.635   0.776  -0.984  1.00  0.00           C  
HETATM   28  O3  UNL     1      -0.837   1.967  -1.312  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.729   0.281  -0.686  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.716   1.401  -0.789  1.00  0.00           C  
HETATM   31  N2  UNL     1       3.047   0.914  -0.512  1.00  0.00           N  
HETATM   32  C26 UNL     1       4.175   1.751  -0.528  1.00  0.00           C  
HETATM   33  O4  UNL     1       4.018   2.974  -0.785  1.00  0.00           O  
HETATM   34  C27 UNL     1       5.515   1.173  -0.241  1.00  0.00           C  
HETATM   35  O5  UNL     1       6.426   2.250  -0.088  1.00  0.00           O  
HETATM   36  C28 UNL     1       6.017   0.447  -1.490  1.00  0.00           C  
HETATM   37  C29 UNL     1       5.070  -0.656  -1.919  1.00  0.00           C  
HETATM   38  C30 UNL     1       6.136   1.452  -2.597  1.00  0.00           C  
HETATM   39  C31 UNL     1       7.333  -0.177  -1.118  1.00  0.00           C  
HETATM   40  O6  UNL     1       8.307   0.709  -0.709  1.00  0.00           O  
HETATM   41  P1  UNL     1       9.741  -0.150  -0.316  1.00  0.00           P  
HETATM   42  O7  UNL     1      10.063   0.143   1.132  1.00  0.00           O  
HETATM   43  O8  UNL     1      10.952   0.399  -1.331  1.00  0.00           O  
HETATM   44  O9  UNL     1       9.458  -1.773  -0.594  1.00  0.00           O  
HETATM   45  P2  UNL     1      10.853  -2.703  -0.732  1.00  0.00           P  
HETATM   46  O10 UNL     1      10.398  -4.160  -0.579  1.00  0.00           O  
HETATM   47  O11 UNL     1      11.524  -2.481  -2.270  1.00  0.00           O  
HETATM   48  O12 UNL     1      11.949  -2.423   0.504  1.00  0.00           O  
HETATM   49  C32 UNL     1      13.266  -2.378   0.034  1.00  0.00           C  
HETATM   50  C33 UNL     1      14.152  -2.127   1.264  1.00  0.00           C  
HETATM   51  O13 UNL     1      15.476  -2.066   0.925  1.00  0.00           O  
HETATM   52  C34 UNL     1      16.024  -0.876   1.365  1.00  0.00           C  
HETATM   53  N3  UNL     1      17.155  -0.500   0.578  1.00  0.00           N  
HETATM   54  C35 UNL     1      18.428  -0.507   0.997  1.00  0.00           C  
HETATM   55  N4  UNL     1      19.242  -0.102   0.016  1.00  0.00           N  
HETATM   56  C36 UNL     1      18.458   0.168  -1.048  1.00  0.00           C  
HETATM   57  C37 UNL     1      18.810   0.622  -2.321  1.00  0.00           C  
HETATM   58  N5  UNL     1      20.173   0.851  -2.597  1.00  0.00           N  
HETATM   59  N6  UNL     1      17.817   0.809  -3.195  1.00  0.00           N  
HETATM   60  C38 UNL     1      16.539   0.568  -2.858  1.00  0.00           C  
HETATM   61  N7  UNL     1      16.192   0.128  -1.628  1.00  0.00           N  
HETATM   62  C39 UNL     1      17.145  -0.082  -0.696  1.00  0.00           C  
HETATM   63  C40 UNL     1      14.855   0.092   1.184  1.00  0.00           C  
HETATM   64  O14 UNL     1      15.048   1.265   1.865  1.00  0.00           O  
HETATM   65  C41 UNL     1      13.748  -0.772   1.816  1.00  0.00           C  
HETATM   66  O15 UNL     1      13.946  -0.819   3.192  1.00  0.00           O  
HETATM   67  P3  UNL     1      12.574  -0.315   4.041  1.00  0.00           P  
HETATM   68  O16 UNL     1      11.499  -1.374   3.893  1.00  0.00           O  
HETATM   69  O17 UNL     1      12.913  -0.190   5.689  1.00  0.00           O  
HETATM   70  O18 UNL     1      11.974   1.109   3.386  1.00  0.00           O  
HETATM   71  H1  UNL     1     -17.652   1.389   1.892  1.00  0.00           H  
HETATM   72  H2  UNL     1     -19.203   0.548   1.984  1.00  0.00           H  
HETATM   73  H3  UNL     1     -19.008   1.789   0.698  1.00  0.00           H  
HETATM   74  H4  UNL     1     -17.533  -0.828   0.899  1.00  0.00           H  
HETATM   75  H5  UNL     1     -19.581  -0.227  -1.207  1.00  0.00           H  
HETATM   76  H6  UNL     1     -20.150  -0.629   0.476  1.00  0.00           H  
HETATM   77  H7  UNL     1     -19.116  -1.790  -0.419  1.00  0.00           H  
HETATM   78  H8  UNL     1     -17.217  -0.221  -1.665  1.00  0.00           H  
HETATM   79  H9  UNL     1     -17.992   1.306  -1.256  1.00  0.00           H  
HETATM   80  H10 UNL     1     -16.359   2.020   0.262  1.00  0.00           H  
HETATM   81  H11 UNL     1     -15.673   1.764  -1.339  1.00  0.00           H  
HETATM   82  H12 UNL     1     -15.368  -0.039   1.153  1.00  0.00           H  
HETATM   83  H13 UNL     1     -14.210   1.153   0.557  1.00  0.00           H  
HETATM   84  H14 UNL     1     -13.623  -1.169   0.157  1.00  0.00           H  
HETATM   85  H15 UNL     1     -14.612  -2.738  -1.084  1.00  0.00           H  
HETATM   86  H16 UNL     1     -15.400  -1.622  -2.190  1.00  0.00           H  
HETATM   87  H17 UNL     1     -16.095  -1.997  -0.503  1.00  0.00           H  
HETATM   88  H18 UNL     1     -14.020   0.312  -2.504  1.00  0.00           H  
HETATM   89  H19 UNL     1     -12.965  -1.053  -2.134  1.00  0.00           H  
HETATM   90  H20 UNL     1     -12.688   1.657  -0.685  1.00  0.00           H  
HETATM   91  H21 UNL     1     -11.757   1.080  -2.065  1.00  0.00           H  
HETATM   92  H22 UNL     1     -11.043  -0.943  -0.685  1.00  0.00           H  
HETATM   93  H23 UNL     1     -11.985  -0.292   0.729  1.00  0.00           H  
HETATM   94  H24 UNL     1      -9.735   1.199  -0.648  1.00  0.00           H  
HETATM   95  H25 UNL     1     -11.242   2.883   0.072  1.00  0.00           H  
HETATM   96  H26 UNL     1     -11.899   1.850   1.364  1.00  0.00           H  
HETATM   97  H27 UNL     1     -10.236   2.561   1.583  1.00  0.00           H  
HETATM   98  H28 UNL     1     -10.046   0.098   2.153  1.00  0.00           H  
HETATM   99  H29 UNL     1      -8.644   1.032   1.465  1.00  0.00           H  
HETATM  100  H30 UNL     1      -9.627  -1.707   0.444  1.00  0.00           H  
HETATM  101  H31 UNL     1      -8.294  -0.774  -0.223  1.00  0.00           H  
HETATM  102  H32 UNL     1      -7.627  -2.718   1.111  1.00  0.00           H  
HETATM  103  H33 UNL     1      -8.597  -2.176   2.495  1.00  0.00           H  
HETATM  104  H34 UNL     1      -6.345  -1.950   3.025  1.00  0.00           H  
HETATM  105  H35 UNL     1      -6.625   1.006   2.655  1.00  0.00           H  
HETATM  106  H36 UNL     1      -6.333  -0.008   4.079  1.00  0.00           H  
HETATM  107  H37 UNL     1      -8.002   0.108   3.529  1.00  0.00           H  
HETATM  108  H38 UNL     1      -5.215  -1.976   0.983  1.00  0.00           H  
HETATM  109  H39 UNL     1      -6.493   0.590   0.530  1.00  0.00           H  
HETATM  110  H40 UNL     1      -2.907   2.162  -0.394  1.00  0.00           H  
HETATM  111  H41 UNL     1      -4.578   1.584  -0.461  1.00  0.00           H  
HETATM  112  H42 UNL     1      -3.684  -0.741  -1.077  1.00  0.00           H  
HETATM  113  H43 UNL     1      -3.182   0.530  -2.204  1.00  0.00           H  
HETATM  114  H44 UNL     1      -1.471  -1.150  -0.600  1.00  0.00           H  
HETATM  115  H45 UNL     1       0.757  -0.198   0.316  1.00  0.00           H  
HETATM  116  H46 UNL     1       1.049  -0.510  -1.411  1.00  0.00           H  
HETATM  117  H47 UNL     1       1.508   2.175  -0.017  1.00  0.00           H  
HETATM  118  H48 UNL     1       1.667   1.863  -1.783  1.00  0.00           H  
HETATM  119  H49 UNL     1       3.157  -0.091  -0.283  1.00  0.00           H  
HETATM  120  H50 UNL     1       5.537   0.475   0.594  1.00  0.00           H  
HETATM  121  H51 UNL     1       6.743   2.280   0.847  1.00  0.00           H  
HETATM  122  H52 UNL     1       4.155  -0.270  -2.411  1.00  0.00           H  
HETATM  123  H53 UNL     1       4.899  -1.419  -1.154  1.00  0.00           H  
HETATM  124  H54 UNL     1       5.602  -1.213  -2.754  1.00  0.00           H  
HETATM  125  H55 UNL     1       7.165   1.351  -3.053  1.00  0.00           H  
HETATM  126  H56 UNL     1       6.103   2.502  -2.224  1.00  0.00           H  
HETATM  127  H57 UNL     1       5.350   1.352  -3.381  1.00  0.00           H  
HETATM  128  H58 UNL     1       7.718  -0.690  -2.035  1.00  0.00           H  
HETATM  129  H59 UNL     1       7.181  -0.891  -0.284  1.00  0.00           H  
HETATM  130  H60 UNL     1      11.324   1.283  -1.054  1.00  0.00           H  
HETATM  131  H61 UNL     1      11.371  -1.550  -2.526  1.00  0.00           H  
HETATM  132  H62 UNL     1      13.384  -1.576  -0.718  1.00  0.00           H  
HETATM  133  H63 UNL     1      13.465  -3.379  -0.404  1.00  0.00           H  
HETATM  134  H64 UNL     1      13.917  -2.958   1.966  1.00  0.00           H  
HETATM  135  H65 UNL     1      16.247  -0.980   2.439  1.00  0.00           H  
HETATM  136  H66 UNL     1      18.804  -0.794   1.988  1.00  0.00           H  
HETATM  137  H67 UNL     1      20.616   1.730  -2.298  1.00  0.00           H  
HETATM  138  H68 UNL     1      20.721   0.138  -3.097  1.00  0.00           H  
HETATM  139  H69 UNL     1      15.794   0.751  -3.646  1.00  0.00           H  
HETATM  140  H70 UNL     1      14.594   0.188   0.131  1.00  0.00           H  
HETATM  141  H71 UNL     1      14.409   1.944   1.487  1.00  0.00           H  
HETATM  142  H72 UNL     1      12.760  -0.435   1.506  1.00  0.00           H  
HETATM  143  H73 UNL     1      13.454   0.613   5.903  1.00  0.00           H  
HETATM  144  H74 UNL     1      11.093   1.300   3.744  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3    4   74
CONECT    3   75   76   77
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7   82   83
CONECT    7    8    9   84
CONECT    8   85   86   87
CONECT    9   10   88   89
CONECT   10   11   90   91
CONECT   11   12   92   93
CONECT   12   13   14   94
CONECT   13   95   96   97
CONECT   14   15   98   99
CONECT   15   16  100  101
CONECT   16   17  102  103
CONECT   17   18   19  104
CONECT   18  105  106  107
CONECT   19   20   21  108
CONECT   20  109
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25  110  111
CONECT   25   26  112  113
CONECT   26   27  114
CONECT   27   28   28   29
CONECT   29   30  115  116
CONECT   30   31  117  118
CONECT   31   32  119
CONECT   32   33   33   34
CONECT   34   35   36  120
CONECT   35  121
CONECT   36   37   38   39
CONECT   37  122  123  124
CONECT   38  125  126  127
CONECT   39   40  128  129
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  130
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  131
CONECT   48   49
CONECT   49   50  132  133
CONECT   50   51   65  134
CONECT   51   52
CONECT   52   53   63  135
CONECT   53   54   62
CONECT   54   55   55  136
CONECT   55   56
CONECT   56   57   57   62
CONECT   57   58   59
CONECT   58  137  138
CONECT   59   60   60
CONECT   60   61  139
CONECT   61   62   62
CONECT   63   64   65  140
CONECT   64  141
CONECT   65   66  142
CONECT   66   67
CONECT   67   68   68   69   70
CONECT   69  143
CONECT   70  144
END
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SMILES for HMDB0001295 (2-Hydroxyphytanoyl-CoA)

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
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INCHI for HMDB0001295 (2-Hydroxyphytanoyl-CoA)

InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3S)-2-Hydroxyphytanoyl-CoAHMDB
(3S)-2-Hydroxyphytanoyl-coenzyme AHMDB
(3S,7R,11R)-2-Hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoAHMDB
(3S,7R,11R)-2-Hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme AHMDB
2-Hydroxyphytanoyl-coenzyme AHMDB
3(S)-2-Hydroxyphytanoyl-CoAHMDB
3(S)-2-Hydroxyphytanoyl-coenzyme AHMDB
3S2hPhy-CoAHMDB
3S2hPhy-coenzyme AHMDB
Chemical FormulaC41H74N7O18P3S
Average Molecular Weight1078.049
Monoisotopic Molecular Weight1077.402388825
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[(3S,7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry Number172787-73-4
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/t26-,27-,28+,29-,32?,33-,34-,35?,39-/m1/s1
InChI KeyWNVFJMYPVBOLKV-PJDIVXIPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentoses
Alternative Parents
Substituents
  • Pentose monosaccharide
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.43 g/LALOGPS
logP2.41ALOGPS
logP-0.14ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area383.86 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity256.26 m³·mol⁻¹ChemAxon
Polarizability108.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+311.16932859911
AllCCS[M-H]-297.17132859911
DeepCCS[M+H]+285.97830932474
DeepCCS[M-H]-282.78530932474
DeepCCS[M-2H]-320.31130932474
DeepCCS[M+Na]+294.77130932474
AllCCS[M+H]+311.232859911
AllCCS[M+H-H2O]+311.632859911
AllCCS[M+NH4]+310.732859911
AllCCS[M+Na]+310.632859911
AllCCS[M-H]-297.232859911
AllCCS[M+Na-2H]-303.432859911
AllCCS[M+HCOO]-310.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.6.22 minutes32390414
Predicted by Siyang on May 30, 202214.8026 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.6 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid206.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3109.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid94.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid217.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid144.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid675.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid795.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)480.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1063.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid805.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1293.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid409.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate102.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA34.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 10V, Positive-QTOFsplash10-000i-4901110200-170aee27b4e79c0021312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 20V, Positive-QTOFsplash10-000i-1913130000-f3f3a31b1f2f1eadfa1b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 40V, Positive-QTOFsplash10-000i-1900010000-8676dc6b110ef7b1cd902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 10V, Negative-QTOFsplash10-05rr-8732251900-bda6cb0d556520fc587c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 20V, Negative-QTOFsplash10-0560-5932220200-8cfcacf29ba06547d6712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 40V, Negative-QTOFsplash10-0a7i-5900100000-5c05acebab4cee45d9672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 10V, Positive-QTOFsplash10-004i-9000000101-0d2b8860e579678640012021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 20V, Positive-QTOFsplash10-059i-9200000014-1db94d0080dd1e75278c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 40V, Positive-QTOFsplash10-00di-0110290000-a0e067a6ba49b57c31dd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 10V, Negative-QTOFsplash10-004i-9010000100-2c73fb7c13f83d7ae4f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 20V, Negative-QTOFsplash10-056r-9002101200-89e778b8abfee3306a192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyphytanoyl-CoA 40V, Negative-QTOFsplash10-056r-9002402700-78e6d232a30f300def332021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
  • Peroxisome
Biospecimen LocationsNot Available
Tissue Locations
  • Fibroblasts
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022539
KNApSAcK IDNot Available
Chemspider ID390032
KEGG Compound IDC07343
BioCyc IDNot Available
BiGG ID2364545
Wikipedia LinkNot Available
METLIN ID6140
PubChem Compound441263
PDB IDNot Available
ChEBI ID15475
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Foulon V, Sniekers M, Huysmans E, Asselberghs S, Mahieu V, Mannaerts GP, Van Veldhoven PP, Casteels M: Breakdown of 2-hydroxylated straight chain fatty acids via peroxisomal 2-hydroxyphytanoyl-CoA lyase: a revised pathway for the alpha-oxidation of straight chain fatty acids. J Biol Chem. 2005 Mar 18;280(11):9802-12. Epub 2005 Jan 11. [PubMed:15644336 ]

Enzymes

Enzyme Details
1. Phytanoyl-CoA dioxygenase, peroxisomal
General function:
Involved in electron carrier activity
Specific function:
Converts phytanoyl-CoA to 2-hydroxyphytanoyl-CoA.
Gene Name:
PHYH
Uniprot ID:
O14832
Molecular weight:
38538.065
Reactions
Phytanoyl-CoA + Oxoglutaric acid + Oxygen → 2-Hydroxyphytanoyl-CoA + Succinic acid + CO(2)details
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-CoAdetails