NP-MRD: Showing NP-Card for 16-Hydroxyhexadecanoic acid (NP0002860)

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Record Information

Version

1.0

Created at

2020-11-23 19:42:13 UTC

Updated at

2021-08-19 23:59:29 UTC

NP-MRD ID

NP0002860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-Hydroxyhexadecanoic acid

Provided By

BMRB

Description

16-Hydroxyhexadecanoic acid, also known as 16-hydroxypalmitic acid or 16-OH 16:0, Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 16-Hydroxyhexadecanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 16-Hydroxyhexadecanoic acid is found in Apis cerana, Pinus radiata and Trypanosoma brucei. It was first documented in 1972 (PMID: 5025632). Based on a literature review a small amount of articles have been published on 16-Hydroxyhexadecanoic acid (PMID: 17984079) (PMID: 16659124) (PMID: 16660004) (PMID: 21405069).

Structure

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


     RDKit          2D

 51 50  0  0  0  0  0  0  0  0999 V2000
  -12.2203   -1.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4706   -0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2208    1.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9706   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4706   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9706   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706   -0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5294   -0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0294   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294   -0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7208    1.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0297   -1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2792    1.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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 18 50  1  0
 19 51  1  0
M  END

NP0002860
     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -8.2488   -0.5723    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098   -0.4026    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4481   -0.2767   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384   -0.1522   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


     RDKit          2D

 51 50  0  0  0  0  0  0  0  0999 V2000
  -12.2203   -1.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4706   -0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2208    1.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 35  1  6
 11 36  1  0
 12 37  1  1
 12 38  1  0
 13 39  1  6
 13 40  1  0
 14 41  1  1
 14 42  1  0
 15 43  1  1
 15 44  1  0
 16 45  1  1
 16 46  1  0
 17 47  1  6
 17 48  1  0
 18 49  1  6
 18 50  1  0
 19 51  1  0
M  END
> <DATABASE_ID>
NP0002860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)

> <INCHI_KEY>
UGAGPNKCDRTDHP-UHFFFAOYSA-N

> <FORMULA>
C16H32O3

> <MOLECULAR_WEIGHT>
272.4235

> <EXACT_MASS>
272.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.411821666366656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxyhexadecanoic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
4.819904161

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
79.01229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxyhexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002860
     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -8.2488   -0.5723    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098   -0.4026    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713   -0.3472    1.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -0.2767   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384   -0.1522   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.3383   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -1.1550   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.0555    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.2592    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    0.4222   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.6169   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    1.7535   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    2.1035    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    1.1732    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    0.6841    1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -0.1621    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   -0.6126    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.4641   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655   -1.9209   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695    0.2125    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    0.6435   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299   -1.1878   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -0.0816   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    0.7775   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -1.5523    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -2.2657   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -0.9563   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -2.0659   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    0.0345    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    1.0110   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.6973    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    1.0528    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.1509   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -0.5610   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    0.5892   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -0.3520   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    1.9242   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    2.6946   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    2.6154    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    3.0478    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    1.6250    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    0.2783    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    1.5912    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.1746    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    0.3985   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.0595    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -1.2063    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.2785    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -2.3001   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714   -0.8252   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132   -1.1783   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
M  END

HEADER    PROTEIN                                 18-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.1128667.283   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.4478668.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8663.7788668.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8667.7818667.283   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8662.4438667.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.1168668.051   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8661.1098668.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8670.4488667.283   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8659.7748667.283   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8671.7848668.051   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8658.4368668.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.1208667.283   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8657.1018667.283   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8658.4368669.592   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8674.4528668.051   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8675.7888667.283   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8677.1248668.051   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8678.4568667.283   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8679.7928668.051   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13   14                                                  
CONECT   12   10   15                                                       
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    NP0002860
HETATM    1  O1  UNL     1      -8.249  -0.572   0.485  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.010  -0.403   0.374  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.271  -0.347   1.536  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.448  -0.277  -0.973  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.938  -0.152  -1.010  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.245  -1.338  -0.425  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.752  -1.155  -0.518  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.340   0.055   0.238  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.805   0.259   0.206  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.298   0.422  -1.186  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.150   0.617  -1.292  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.853   1.753  -0.731  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.883   2.104   0.673  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.326   1.173   1.726  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.719   0.684   1.709  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.061  -0.162   0.541  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.524  -0.613   0.699  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.849  -1.464  -0.487  1.00  0.00           C  
HETATM   19  O3  UNL     1       7.165  -1.921  -0.428  1.00  0.00           O  
HETATM   20  H1  UNL     1      -6.569   0.212   2.327  1.00  0.00           H  
HETATM   21  H2  UNL     1      -6.847   0.644  -1.451  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.730  -1.188  -1.571  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.648  -0.082  -2.076  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.637   0.777  -0.479  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.528  -1.552   0.628  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.456  -2.266  -1.039  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.512  -0.956  -1.608  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.195  -2.066  -0.238  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.629   0.035   1.289  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.706   1.011  -0.247  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.391  -0.697   0.635  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.630   1.053   0.913  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.910   1.151  -1.783  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.564  -0.561  -1.703  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.407   0.589  -2.414  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.656  -0.352  -0.959  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.832   1.924  -1.273  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.285   2.695  -1.239  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.961   2.615   1.068  1.00  0.00           H  
HETATM   40  H21 UNL     1       2.605   3.048   0.749  1.00  0.00           H  
HETATM   41  H22 UNL     1       2.175   1.625   2.763  1.00  0.00           H  
HETATM   42  H23 UNL     1       1.617   0.278   1.794  1.00  0.00           H  
HETATM   43  H24 UNL     1       4.411   1.591   1.629  1.00  0.00           H  
HETATM   44  H25 UNL     1       3.960   0.175   2.687  1.00  0.00           H  
HETATM   45  H26 UNL     1       4.031   0.398  -0.391  1.00  0.00           H  
HETATM   46  H27 UNL     1       3.396  -1.059   0.507  1.00  0.00           H  
HETATM   47  H28 UNL     1       5.644  -1.206   1.621  1.00  0.00           H  
HETATM   48  H29 UNL     1       6.176   0.278   0.711  1.00  0.00           H  
HETATM   49  H30 UNL     1       5.138  -2.300  -0.528  1.00  0.00           H  
HETATM   50  H31 UNL     1       5.771  -0.825  -1.399  1.00  0.00           H  
HETATM   51  H32 UNL     1       7.713  -1.178  -0.062  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   51
END

NP0002860
     RDKit          3D

51 50  0  0  0  0  0  0  0  0999 V2000
   -8.2488   -0.5723    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098   -0.4026    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713   -0.3472    1.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4481   -0.2767   -0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9384   -0.1522   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -1.3383   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -1.1550   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.0555    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.2592    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981    0.4222   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.6169   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    1.7535   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    2.1035    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    1.1732    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    0.6841    1.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -0.1621    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   -0.6126    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493   -1.4641   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1655   -1.9209   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5695    0.2125    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    0.6435   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7299   -1.1878   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -0.0816   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    0.7775   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -1.5523    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -2.2657   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -0.9563   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -2.0659   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6291    0.0345    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    1.0110   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.6973    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    1.0528    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    1.1509   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -0.5610   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    0.5892   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -0.3520   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    1.9242   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    2.6946   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    2.6154    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    3.0478    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    1.6250    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    0.2783    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    1.5912    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.1746    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315    0.3985   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.0595    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -1.2063    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.2785    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378   -2.3001   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714   -0.8252   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132   -1.1783   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
M  END

View in JSmol

Synonyms

Value	Source
16-Hydroxy-hexadecanoic acid	ChEBI
16-Hydroxypalmitic acid	ChEBI
16-OH 16:0	ChEBI
Juniperic acid	ChEBI
Omega-hydroxypalmitic acid	ChEBI
16-Hydroxy-hexadecanoate	Generator
16-Hydroxypalmitate	Generator
Juniperate	Generator
Omega-hydroxypalmitate	Generator
16-Hydroxyhexadecanoate	Generator
16-Hydroxyhexadecanoic acid	ChEBI, HMDB
16-Hydroxy hexadecanoate	Generator, HMDB
FA(16:0(16-OH))	HMDB
Lanopalmitic acid	HMDB
omega-Hydroxyhexadecanoic acid	HMDB
ω-Hydroxyhexadecanoic acid	HMDB
ω-Hydroxypalmitic acid	HMDB

Chemical Formula

C₁₆H₃₂O₃

Average Mass

272.4235 Da

Monoisotopic Mass

272.23514 Da

IUPAC Name

16-hydroxyhexadecanoic acid

Traditional Name

16-hydroxyhexadecanoic acid

CAS Registry Number

Not Available

SMILES

OCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)

InChI Key

UGAGPNKCDRTDHP-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, ethanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, ethanol, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, ethanol, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Apis cerana	LOTUS Database	35616633
Arabidopsis thaliana	KNApSAcK Database	22123792
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
Pinus radiata	LOTUS Database	35616633
Prunus avium	KNApSAcK Database	22123792
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum tuberosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Hydroxy fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:55328 )
omega-hydroxy fatty acid (CHEBI:55328 )
Hydroxy fatty acids (LMFA01050051 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	94.00 to 98.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	414.00 to 415.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2.87 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.904 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	5.77	ALOGPS
logP	4.82	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2	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	15	ChemAxon
Refractivity	79.01 m³·mol⁻¹	ChemAxon
Polarizability	35.41 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0006294

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10466

PDB ID

Not Available

ChEBI ID

55328

Good Scents ID

rw1157321

References

General References

Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
Kolattukudy PE, Kronman K, Poulose AJ: Determination of structure and composition of suberin from the roots of carrot, parsnip, rutabaga, turnip, red beet, and sweet potato by combined gas-liquid chromatography and mass spectrometry. Plant Physiol. 1975 Mar;55(3):567-73. doi: 10.1104/pp.55.3.567. [PubMed:16659124 ]
Soliday CL, Kolattukudy PE: Biosynthesis of Cutin omega-Hydroxylation of Fatty Acids by a Microsomal Preparation from Germinating Vicia faba. Plant Physiol. 1977 Jun;59(6):1116-21. doi: 10.1104/pp.59.6.1116. [PubMed:16660004 ]
Fameau AL, Houinsou-Houssou B, Ventureira JL, Navailles L, Nallet F, Novales B, Douliez JP: Self-assembly, foaming, and emulsifying properties of sodium alkyl carboxylate/guanidine hydrochloride aqueous mixtures. Langmuir. 2011 Apr 19;27(8):4505-13. doi: 10.1021/la2002404. Epub 2011 Mar 15. [PubMed:21405069 ]
Kolattukudy PE, Walton TJ: Structure and biosynthesis of the hydroxy fatty acids of cutin in Vicia faba leaves. Biochemistry. 1972 May 9;11(10):1897-907. doi: 10.1021/bi00760a026. [PubMed:5025632 ]

Showing NP-Card for 16-Hydroxyhexadecanoic acid (NP0002860)

MOL for NP0002860 (16-Hydroxyhexadecanoic acid)

3D MOL for NP0002860 (16-Hydroxyhexadecanoic acid)

3D SDF for NP0002860 (16-Hydroxyhexadecanoic acid)

3D-SDF for NP0002860 (16-Hydroxyhexadecanoic acid)

PDB for NP0002860 (16-Hydroxyhexadecanoic acid)

3D PDB for NP0002860 (16-Hydroxyhexadecanoic acid)

SMILES for NP0002860 (16-Hydroxyhexadecanoic acid)

INCHI for NP0002860 (16-Hydroxyhexadecanoic acid)

Structure for NP0002860 (16-Hydroxyhexadecanoic acid)

3D Structure for NP0002860 (16-Hydroxyhexadecanoic acid)