NP-MRD: Showing NP-Card for 2-Hydroxyphytanoyl-CoA (NP0086748)

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Record Information

Version

2.0

Created at

2022-05-11 16:29:54 UTC

Updated at

2022-05-11 16:29:54 UTC

NP-MRD ID

NP0086748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Hydroxyphytanoyl-CoA

Description

2-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. 2-Hydroxyphytanoyl-CoA was first documented in 2005 (PMID: 15644336). In humans, 2-hydroxyphytanoyl-CoA is involved in oxidation of branched-chain fatty acids.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  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
   -4.7973   -0.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796    1.7434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796   -0.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674    2.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8025    1.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -1.6886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080   -1.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9856   -2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7963   -1.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3947   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694   -2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -0.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -1.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840   -2.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445   -1.7190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -1.3776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8465   -2.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -1.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1683   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8876   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6007   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3140   -1.3776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0393   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3140   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7526   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4657   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1790   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8983   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1790   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END

     RDKit          3D

144146  0  0  0  0  0  0  0  0999 V2000
   16.6450    2.6333   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4679    1.6120   -1.4959 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5786    1.1778   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7937    0.4305   -2.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0828   -0.4780   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9980    0.1706   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2717   -0.8705    0.5019 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1957   -1.5152    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1605   -0.1271    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3024   -0.9378    2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6491   -2.0970    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7858   -1.9666    0.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1156   -1.1795    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1545    0.6870    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5446    1.9149   -1.0595 P   0  0  1  0  0  5  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0086748

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

Synonyms

Value	Source
(3S)-2-Hydroxyphytanoyl-CoA	HMDB
(3S)-2-Hydroxyphytanoyl-coenzyme A	HMDB
(3S,7R,11R)-2-Hydroxy-3,7,11,15-tetramethylhexadecanoyl-CoA	HMDB
(3S,7R,11R)-2-Hydroxy-3,7,11,15-tetramethylhexadecanoyl-coenzyme A	HMDB
2-Hydroxyphytanoyl-coenzyme A	HMDB
3(S)-2-Hydroxyphytanoyl-CoA	HMDB
3(S)-2-Hydroxyphytanoyl-coenzyme A	HMDB
3S2hPhy-CoA	HMDB
3S2hPhy-coenzyme A	HMDB

Chemical Formula

C₄₁H₇₄N₇O₁₈P₃S

Average Mass

1078.0490 Da

Monoisotopic Mass

1077.40239 Da

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 Number

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	2.41	ALOGPS
logP	-0.14	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	256.26 m³·mol⁻¹	ChemAxon
Polarizability	108.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0001295

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022539

KNApSAcK ID

Not Available

Chemspider ID

390032

KEGG Compound ID

C07343

BioCyc ID

Not Available

BiGG ID

2364545

Wikipedia Link

Not Available

METLIN ID

6140

PubChem Compound

441263

PDB ID

Not Available

ChEBI ID

15475

Good Scents ID

Not Available

References

General References

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 ]

Showing NP-Card for 2-Hydroxyphytanoyl-CoA (NP0086748)

MOL for NP0086748 (2-Hydroxyphytanoyl-CoA)

3D MOL for NP0086748 (2-Hydroxyphytanoyl-CoA)

3D SDF for NP0086748 (2-Hydroxyphytanoyl-CoA)

3D-SDF for NP0086748 (2-Hydroxyphytanoyl-CoA)

PDB for NP0086748 (2-Hydroxyphytanoyl-CoA)

3D PDB for NP0086748 (2-Hydroxyphytanoyl-CoA)

SMILES for NP0086748 (2-Hydroxyphytanoyl-CoA)

INCHI for NP0086748 (2-Hydroxyphytanoyl-CoA)

Structure for NP0086748 (2-Hydroxyphytanoyl-CoA)

3D Structure for NP0086748 (2-Hydroxyphytanoyl-CoA)