MiMeDB: Showing metabocard for (3R)-3-hydroxy-arachidoyl-CoA (MMDBc0047855)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:46:09 UTC

Update Date

2022-09-01 02:00:10 UTC

Metabolite ID

MMDBc0047855

Metabolite Identification

Common Name

(3R)-3-hydroxy-arachidoyl-CoA

Description

(3R)-3-hydroxy-arachidoyl-CoA, also known as (3R)-hydroxyeicosanoyl-CoA or (R)-3-OH-C20:0-CoA(4-), belongs to the class of organic compounds known as long-chain (3r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative, to which the acyl chain carries between 13 and 21 carbon atoms (3R)-3-hydroxy-arachidoyl-CoA is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572012221508002D          

 76 78  0  0  0  0            999 V2000
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M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END


  Mrv1572012221508002D          

 76 78  0  0  0  0            999 V2000
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 31 20  1  0  0  0  0
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 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 37 33  2  0  0  0  0
 38 33  1  0  0  0  0
 39 36  1  0  0  0  0
 40 34  1  0  0  0  0
 41  2  1  0  0  0  0
 41  3  1  0  0  0  0
 41 26  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 22  1  4  0  0  0
 43 31  2  0  0  0  0
 44 21  1  4  0  0  0
 44 39  2  0  0  0  0
 45 27  2  0  0  0  0
 45 37  1  0  0  0  0
 46 27  1  0  0  0  0
 46 38  2  0  0  0  0
 47 28  2  0  0  0  0
 47 33  1  0  0  0  0
 48 28  1  0  0  0  0
 48 38  1  0  0  0  0
 40 48  1  1  0  0  0
 29 49  1  6  0  0  0
 50 31  1  0  0  0  0
 51 32  2  0  0  0  0
 34 52  1  6  0  0  0
 36 53  1  6  0  0  0
 54 39  1  0  0  0  0
 62 25  1  0  0  0  0
 63 26  1  0  0  0  0
 64 30  1  0  0  0  0
 64 40  1  0  0  0  0
 35 65  1  1  0  0  0
 67 55  1  0  0  0  0
 67 56  1  0  0  0  0
 67 57  2  0  0  0  0
 67 65  1  0  0  0  0
 68 58  1  0  0  0  0
 68 59  2  0  0  0  0
 68 62  1  0  0  0  0
 68 66  1  0  0  0  0
 69 60  1  0  0  0  0
 69 61  2  0  0  0  0
 69 63  1  0  0  0  0
 69 66  1  0  0  0  0
 70 23  1  0  0  0  0
 70 32  1  0  0  0  0
 29 71  1  6  0  0  0
 30 72  1  6  0  0  0
 34 73  1  1  0  0  0
 35 74  1  1  0  0  0
 36 75  1  6  0  0  0
 40 76  1  6  0  0  0
M  CHG  4  50  -1  54  -1  55  -1  56  -1
M  END
> <DATABASE_ID>
MMDBc0047855

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCCCCCCCC)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29-,30-,34-,35-,36+,40-/m1/s1

> <INCHI_KEY>
KNSVYMFEJLUJST-AFMYZWIISA-J

> <FORMULA>
C41H70N7O18P3S

> <MOLECULAR_WEIGHT>
1074.03

> <EXACT_MASS>
1073.37328493

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
110.12176343772921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyicosanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
2.7413077375208936

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8950574652345513

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8199628189212955

> <JCHEM_PKA_STRONGEST_BASIC>
4.89466454003085

> <JCHEM_POLAR_SURFACE_AREA>
402.1600000000001

> <JCHEM_REFRACTIVITY>
276.4680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyicosanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-DEC-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-15         0                                  
HETATM    1  C   UNK     0     -25.313  -8.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.904  -6.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.824  -6.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.979  -7.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.645  -8.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.312  -7.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -19.978  -8.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.644  -7.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.310  -8.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.977  -7.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.643  -8.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.309  -7.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.976  -8.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.642  -7.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.308  -8.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.975  -7.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.641  -8.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.307  -7.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.974  -8.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.029  -7.869   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.363  -8.639   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.028  -8.639   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.695  -7.869   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.306  -8.639   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.365   2.141   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.364  -4.789   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.151   6.211   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.222   7.503   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.640  -7.869   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.699   2.911   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.696  -8.639   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.027  -7.869   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.660   8.021   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.136   3.429   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.106   2.284   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.364  -7.869   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.067   8.648   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.499   6.489   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.030  -8.639   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.366   4.762   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.364  -6.329   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      24.228  10.179   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       5.362  -7.869   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      10.697  -7.869   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      25.313   7.742   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      23.745   5.584   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      21.253   8.648   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      20.992   6.169   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      -2.640  -6.329   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.696 -10.179   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0       0.027  -6.329   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      22.668   3.268   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.698  -8.639   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.030 -10.179   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0      18.251   0.892   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0      20.312  -1.397   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      18.137  -1.283   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.801  -1.503   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      15.261   1.164   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.238  -2.479   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      13.158  -2.479   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.365   0.601   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.698  -4.019   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      18.860   4.442   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      20.426   0.778   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      14.698  -0.939   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0      19.281  -0.252   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0      16.031  -0.169   0.000  0.00  0.00           P+0
HETATM   69  P   UNK     0      14.698  -2.479   0.000  0.00  0.00           P+0
HETATM   70  S   UNK     0       1.361  -8.639   0.000  0.00  0.00           S+0
HETATM   71  H   UNK     0      -2.640  -9.409   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      18.779   1.373   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      21.688   1.991   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      19.785   3.791   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.030  -7.099   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      21.904   4.843   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   41                                                            
CONECT    3   41                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   29                                                       
CONECT   20   21   31                                                       
CONECT   21   20   44                                                       
CONECT   22   23   43                                                       
CONECT   23   22   70                                                       
CONECT   24   29   32                                                       
CONECT   25   30   62                                                       
CONECT   26   41   63                                                       
CONECT   27   45   46                                                       
CONECT   28   47   48                                                       
CONECT   29   19   24   49   71                                             
CONECT   30   25   35   64   72                                             
CONECT   31   20   43   50                                                  
CONECT   32   24   51   70                                                  
CONECT   33   37   38   47                                                  
CONECT   34   35   40   52   73                                             
CONECT   35   30   34   65   74                                             
CONECT   36   39   41   53   75                                             
CONECT   37   33   42   45                                                  
CONECT   38   33   46   48                                                  
CONECT   39   36   44   54                                                  
CONECT   40   34   48   64   76                                             
CONECT   41    2    3   26   36                                             
CONECT   42   37                                                            
CONECT   43   22   31                                                       
CONECT   44   21   39                                                       
CONECT   45   27   37                                                       
CONECT   46   27   38                                                       
CONECT   47   28   33                                                       
CONECT   48   28   38   40                                                  
CONECT   49   29                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   34                                                            
CONECT   53   36                                                            
CONECT   54   39                                                            
CONECT   55   67                                                            
CONECT   56   67                                                            
CONECT   57   67                                                            
CONECT   58   68                                                            
CONECT   59   68                                                            
CONECT   60   69                                                            
CONECT   61   69                                                            
CONECT   62   25   68                                                       
CONECT   63   26   69                                                       
CONECT   64   30   40                                                       
CONECT   65   35   67                                                       
CONECT   66   68   69                                                       
CONECT   67   55   56   57   65                                             
CONECT   68   58   59   62   66                                             
CONECT   69   60   61   63   66                                             
CONECT   70   23   32                                                       
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

Synonyms

Value	Source
(3R)-Hydroxyeicosanoyl-CoA	ChEBI
(R)-3-Hydroxyeicosanoyl-CoA	ChEBI
(R)-3-Hydroxyeicosanoyl-coenzyme A(4-)	ChEBI
(R)-3-Hydroxyicosanoyl-coenzyme A(4-)	ChEBI
(R)-3-OH-C20:0-CoA(4-)	ChEBI
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxyicosanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acid	Generator
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxyicosanoyl]sulphanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate	Generator
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxyicosanoyl]sulphanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acid	Generator

Molecular Formula

C₄₁H₇₀N₇O₁₈P₃S

Average Mass

1074.03

Monoisotopic Mass

1073.37328493

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyicosanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3R)-3-hydroxyicosanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCCCCCCCC)CC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/t29-,30-,34-,35-,36+,40-/m1/s1

InChI Key

KNSVYMFEJLUJST-AFMYZWIISA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain (3r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative, to which the acyl chain carries between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain (3R)-3-hydroxyacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
N-acyl-amine
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Imidolactam
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

(R)-3-hydroxyacyl-CoA(4-) (CHEBI:76373 )
3-hydroxy fatty acyl-CoA(4-) (CHEBI:76373 )
11,12-saturated fatty acyl-CoA(4-) (CHEBI:76373 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	3.87	ALOGPS
logP	2.74	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	402.16 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	276.47 m³·mol⁻¹	ChemAxon
Polarizability	110.12 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00e9-9001000100-e020fba8d2e0291262f8	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9012010000-efc40237d68d2695c566	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-9637600500-779b9ad96bfd42c944aa	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-9031000000-89058d468b1aec2183ef	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00w9-9083000010-d1befb4fbb0454081878	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01rt-9401000000-1468b4b8733e394cc370	2016-09-14	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0015671	3-oxoicosanoyl-CoA	(3R)-3-hydroxy-arachidoyl-CoA	Very-long-chain 3-oxoacyl-CoA reductase	Reduction	RHEA	34755880
MMDBr0015672	3-oxoicosanoyl-CoA	(3R)-3-hydroxy-arachidoyl-CoA	Very-long-chain 3-oxoacyl-CoA reductase	Reduction	RHEA	34755880
MMDBr0015673	(3R)-3-hydroxy-arachidoyl-CoA	(2E)-eicosenoyl-CoA	Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase PHS1	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0015674	(3R)-3-hydroxy-arachidoyl-CoA	(2E)-eicosenoyl-CoA	Very-long-chain (3R)-3-hydroxyacyl-CoA dehydratase PHS1	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0019520	Hydrogen Ion	NADP	3-oxoacyl-[acyl-carrier-protein] reductase	Reduction	PathBank	31602464
MMDBr0019521	(3R)-3-hydroxy-arachidoyl-CoA	Water	Peroxisomal hydratase-dehydrogenase-epimerase	Dehydrogenation	PathBank	31602464
MMDBr0019540	Hydrogen Ion	NADP	3-oxoacyl-[acyl-carrier-protein] reductase	Reduction	PathBank	31602464
MMDBr0038817	(3R)-3-hydroxy-arachidoyl-CoA	(3R)‐3‐Hydroxyicosanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown
Bacteria	Actinobacteria	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

76373

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (3R)-3-hydroxy-arachidoyl-CoA (MMDBc0047855)

MOL for #<Metabolite:0x000055c79c6d3f30>

3D MOL for #<Metabolite:0x000055c79c6d3f30>

3D SDF for #<Metabolite:0x000055c79c6d3f30>

3D-SDF for #<Metabolite:0x000055c79c6d3f30>

PDB for #<Metabolite:0x000055c79c6d3f30>

3D PDB for #<Metabolite:0x000055c79c6d3f30>

SMILES for #<Metabolite:0x000055c79c6d3f30>

INCHI for #<Metabolite:0x000055c79c6d3f30>

Structure for #<Metabolite:0x000055c79c6d3f30>

3D Structure for #<Metabolite:0x000055c79c6d3f30>