MiMeDB: Showing metabocard for (3R)-3-hydroxy-docosanoyl-CoA (MMDBc0047857)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:46:15 UTC

Update Date

2022-09-01 02:00:13 UTC

Metabolite ID

MMDBc0047857

Metabolite Identification

Common Name

(3R)-3-hydroxy-docosanoyl-CoA

Description

(3R)-3-hydroxy-docosanoyl-CoA , also known as (R)-3-hydroxybehenoyl-CoA(4-) or (R)-3-OH-C22:0-CoA(4-), belongs to the class of organic compounds known as very-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 at least 22 carbon atoms (3R)-3-hydroxy-docosanoyl-CoA is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572012221509562D          

 78 80  0  0  0  0            999 V2000
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M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END


  Mrv1572012221509562D          

 78 80  0  0  0  0            999 V2000
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 10  9  1  0  0  0  0
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 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 31 21  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  1  1  0  0  0
 33 22  1  0  0  0  0
 34 26  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 39 35  2  0  0  0  0
 40 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 36  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 28  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 24  1  4  0  0  0
 45 33  2  0  0  0  0
 46 23  1  4  0  0  0
 46 41  2  0  0  0  0
 47 29  2  0  0  0  0
 47 39  1  0  0  0  0
 48 29  1  0  0  0  0
 48 40  2  0  0  0  0
 49 30  2  0  0  0  0
 49 35  1  0  0  0  0
 50 30  1  0  0  0  0
 50 40  1  0  0  0  0
 42 50  1  1  0  0  0
 31 51  1  6  0  0  0
 52 33  1  0  0  0  0
 53 34  2  0  0  0  0
 36 54  1  6  0  0  0
 38 55  1  6  0  0  0
 56 41  1  0  0  0  0
 64 27  1  0  0  0  0
 65 28  1  0  0  0  0
 66 32  1  0  0  0  0
 66 42  1  0  0  0  0
 37 67  1  1  0  0  0
 69 57  1  0  0  0  0
 69 58  1  0  0  0  0
 69 59  2  0  0  0  0
 69 67  1  0  0  0  0
 70 60  1  0  0  0  0
 70 61  2  0  0  0  0
 70 64  1  0  0  0  0
 70 68  1  0  0  0  0
 71 62  1  0  0  0  0
 71 63  2  0  0  0  0
 71 65  1  0  0  0  0
 71 68  1  0  0  0  0
 72 25  1  0  0  0  0
 72 34  1  0  0  0  0
 31 73  1  6  0  0  0
 32 74  1  6  0  0  0
 36 75  1  1  0  0  0
 37 76  1  1  0  0  0
 38 77  1  6  0  0  0
 42 78  1  6  0  0  0
M  CHG  4  52  -1  56  -1  57  -1  58  -1
M  END
> <DATABASE_ID>
MMDBc0047857

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCCCCCCCCCC)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/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31-,32-,36-,37-,38+,42-/m1/s1

> <INCHI_KEY>
VNJQSRVXTRJVAZ-ZUIQSSPPSA-J

> <FORMULA>
C43H74N7O18P3S

> <MOLECULAR_WEIGHT>
1102.08

> <EXACT_MASS>
1101.404585058

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
114.4118104923802

> <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-hydroxydocosanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.630445067520897

> <ALOGPS_LOGS>
-3.91

> <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>
285.67

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-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-hydroxydocosanoyl]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     -26.646  -8.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.238  -6.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.158  -6.329   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.313  -7.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.979  -8.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.645  -7.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.312  -8.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.978  -7.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.644  -8.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.310  -7.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.977  -8.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.643  -7.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.309  -8.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.976  -7.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.642  -8.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.308  -7.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.975  -8.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.641  -7.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.307  -8.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.974  -7.869   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.640  -8.639   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.363  -7.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.697  -8.639   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.362  -8.639   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.028  -7.869   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.027  -8.639   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.699   2.141   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.698  -4.789   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.485   6.211   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.556   7.503   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.306  -7.869   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.032   2.911   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.029  -8.639   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.361  -7.869   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.993   8.021   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.470   3.429   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.439   2.284   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.698  -7.869   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.400   8.648   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.832   6.489   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.364  -8.639   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.700   4.762   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.698  -6.329   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      25.561  10.179   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       6.696  -7.869   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      12.030  -7.869   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      26.646   7.742   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      25.078   5.584   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      22.586   8.648   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      22.326   6.169   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      -1.306  -6.329   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.029 -10.179   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0       1.361  -6.329   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      24.001   3.268   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.031  -8.639   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.364 -10.179   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      19.585   0.892   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0      21.645  -1.397   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0      19.471  -1.283   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      18.135  -1.503   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.595   1.164   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      17.571  -2.479   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.491  -2.479   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      18.699   0.601   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.031  -4.019   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      20.193   4.442   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      21.760   0.778   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      16.031  -0.939   0.000  0.00  0.00           O+0
HETATM   69  P   UNK     0      20.615  -0.252   0.000  0.00  0.00           P+0
HETATM   70  P   UNK     0      17.365  -0.169   0.000  0.00  0.00           P+0
HETATM   71  P   UNK     0      16.031  -2.479   0.000  0.00  0.00           P+0
HETATM   72  S   UNK     0       2.695  -8.639   0.000  0.00  0.00           S+0
HETATM   73  H   UNK     0      -1.306  -9.409   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      20.113   1.373   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      23.022   1.991   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      21.119   3.791   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      13.364  -7.099   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      23.238   4.843   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
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   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   31                                                       
CONECT   22   23   33                                                       
CONECT   23   22   46                                                       
CONECT   24   25   45                                                       
CONECT   25   24   72                                                       
CONECT   26   31   34                                                       
CONECT   27   32   64                                                       
CONECT   28   43   65                                                       
CONECT   29   47   48                                                       
CONECT   30   49   50                                                       
CONECT   31   21   26   51   73                                             
CONECT   32   27   37   66   74                                             
CONECT   33   22   45   52                                                  
CONECT   34   26   53   72                                                  
CONECT   35   39   40   49                                                  
CONECT   36   37   42   54   75                                             
CONECT   37   32   36   67   76                                             
CONECT   38   41   43   55   77                                             
CONECT   39   35   44   47                                                  
CONECT   40   35   48   50                                                  
CONECT   41   38   46   56                                                  
CONECT   42   36   50   66   78                                             
CONECT   43    2    3   28   38                                             
CONECT   44   39                                                            
CONECT   45   24   33                                                       
CONECT   46   23   41                                                       
CONECT   47   29   39                                                       
CONECT   48   29   40                                                       
CONECT   49   30   35                                                       
CONECT   50   30   40   42                                                  
CONECT   51   31                                                            
CONECT   52   33                                                            
CONECT   53   34                                                            
CONECT   54   36                                                            
CONECT   55   38                                                            
CONECT   56   41                                                            
CONECT   57   69                                                            
CONECT   58   69                                                            
CONECT   59   69                                                            
CONECT   60   70                                                            
CONECT   61   70                                                            
CONECT   62   71                                                            
CONECT   63   71                                                            
CONECT   64   27   70                                                       
CONECT   65   28   71                                                       
CONECT   66   32   42                                                       
CONECT   67   37   69                                                       
CONECT   68   70   71                                                       
CONECT   69   57   58   59   67                                             
CONECT   70   60   61   64   68                                             
CONECT   71   62   63   65   68                                             
CONECT   72   25   34                                                       
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   42                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

Synonyms

Value	Source
(3R)-Hydroxydocosanoyl-CoA	ChEBI
(R)-3-Hydroxybehenoyl-CoA(4-)	ChEBI
(R)-3-Hydroxybehenoyl-coenzyme A(4-)	ChEBI
(R)-3-Hydroxydocosanoyl-coenzyme A(4-)	ChEBI
(R)-3-OH-C22:0-CoA(4-)	ChEBI
(R)-3-Hydroxydocosanoyl-CoA(4-)	ChEBI
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxydocosanoyl]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-hydroxydocosanoyl]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-hydroxydocosanoyl]sulphanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acid	Generator

Molecular Formula

C₄₃H₇₄N₇O₁₈P₃S

Average Mass

1102.08

Monoisotopic Mass

1101.404585058

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-hydroxydocosanoyl]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-hydroxydocosanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCCCCCCCCCC)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/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t31-,32-,36-,37-,38+,42-/m1/s1

InChI Key

VNJQSRVXTRJVAZ-ZUIQSSPPSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very-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 at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Very-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:76375 )
3-hydroxy fatty acyl-CoA(4-) (CHEBI:76375 )
11,12-saturated fatty acyl-CoA(4-) (CHEBI:76375 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	4.3	ALOGPS
logP	3.63	ChemAxon
logS	-3.9	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	40	ChemAxon
Refractivity	285.67 m³·mol⁻¹	ChemAxon
Polarizability	114.41 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	splash10-0zfr-0900000010-e43351c4357e734999f1	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9512110000-5bf65726cd7df1bc91dd	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-7531900020-e5180c2c51a456c4d7a8	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0914000000-94143dd23a52460deb05	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0r00-0947000010-b6680bda8fd66b37ae2d	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01rt-9401000000-74ee35a388be44f44cd8	2016-09-14	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0009721	(11Z,14Z)-Icosadienoyl Coenzyme A	(3R)-3-hydroxy-docosanoyl-CoA	ELOVL fatty acid elongase 1		VMH	30371894

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

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
Human Feces	Detected but not Quantified									HMDB

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

CPD-14276

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72193817

PDB ID

Not Available

ChEBI ID

76375

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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-docosanoyl-CoA (MMDBc0047857)

MOL for #<Metabolite:0x00005634c2cc9640>

3D MOL for #<Metabolite:0x00005634c2cc9640>

3D SDF for #<Metabolite:0x00005634c2cc9640>

3D-SDF for #<Metabolite:0x00005634c2cc9640>

PDB for #<Metabolite:0x00005634c2cc9640>

3D PDB for #<Metabolite:0x00005634c2cc9640>

SMILES for #<Metabolite:0x00005634c2cc9640>

INCHI for #<Metabolite:0x00005634c2cc9640>

Structure for #<Metabolite:0x00005634c2cc9640>

3D Structure for #<Metabolite:0x00005634c2cc9640>