MiMeDB: Showing metabocard for Eicosanoyl-CoA (MMDBc0047790)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:42:47 UTC

Update Date

2024-04-30 20:30:22 UTC

Metabolite ID

MMDBc0047790

Metabolite Identification

Common Name

Eicosanoyl-CoA

Description

Eicosanoyl-CoA is an intermediate metabolite in the synthesis of phosphatidic acid, a substrate of lysophosphatidic acid acyltransferase with high specificity as an acyl donor. Cells and membranes of mammalian cells synthesize their glycerophospholipids and triglycerides to maintain the cellular integrity and to provide energy for cellular functions. The phospholipids are synthesized de novo in cells through an evolutionary conserved process involving serial acylations of glycerol-3-phosphate. Several isoforms of the enzyme 1-acylglycerol-3-phosphate-O-acyltransferase (EC 2.3.1.51, AGPAT) acylate lysophosphatidic acid at the sn-2 position to produce phosphatidic acid. Bile acid-CoA:amino acid N-acyltransferase (EC 2.3.1.65, BACAT) catalyzes the conjugation of bile acids to glycine and taurine for excretion into bile and can utilize Eicosanoyl-CoA as an acyl donor as well; this may play important roles in protection against toxicity by accumulation of unconjugated bile acids and non-esterified very long-chain fatty acids. (PMID: 17535882 , 12810727 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042000302D          

 69 71  0  0  1  0            999 V2000
   24.0975   -9.6242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199   -9.2929    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042000302D          

 69 71  0  0  1  0            999 V2000
   24.0975   -9.6242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199   -9.2929    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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 57 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 64  1  0  0  0  0
 62 66  1  0  0  0  0
 63 65  1  0  0  0  0
 65 67  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047790

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34?,35+,36+,40-/m1/s1

> <INCHI_KEY>
JYLSVNBJLYCSSW-OPBWFHODSA-N

> <FORMULA>
C41H74N7O17P3S

> <MOLECULAR_WEIGHT>
1062.049

> <EXACT_MASS>
1061.407474203

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
110.55287723586108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.638854746306238

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8864429258961048

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.819156882648989

> <JCHEM_PKA_STRONGEST_BASIC>
6.4312931947409675

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
256.0953000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-(2-{[2-(icosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  S   UNK     0      44.982 -17.965   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      20.197 -17.347   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      25.003 -19.256   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      27.656 -18.982   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      21.099 -21.973   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      19.165 -18.490   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.191 -21.197   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.755 -20.159   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.230 -16.204   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.054 -16.314   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      21.340 -18.379   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      26.250 -18.353   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      25.906 -20.504   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.062 -19.611   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.100 -18.008   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      33.279 -21.497   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      28.285 -17.576   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.027 -20.388   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.210 -17.530   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      46.546 -20.126   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.517 -16.982   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      19.155 -23.911   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      19.155 -26.389   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      16.364 -23.610   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      15.031 -25.920   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      16.364 -28.230   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      35.774 -19.691   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      41.081 -19.143   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      19.638 -19.955   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.731 -21.199   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.102 -20.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.634 -22.447   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.349 -19.530   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.698 -24.380   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.054 -25.150   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.698 -25.920   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.364 -26.690   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.715 -19.336   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.031 -24.380   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      59.654 -17.223   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      58.249 -16.594   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.309 -18.708   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.121 -19.965   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      60.902 -16.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      57.001 -17.497   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      62.308 -16.949   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      55.595 -16.868   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      63.555 -16.045   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      54.348 -17.771   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.344 -17.931   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.086 -20.742   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      64.961 -16.675   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.942 -17.143   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      66.209 -15.771   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      51.695 -18.046   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      67.614 -16.400   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      50.289 -17.417   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      34.369 -19.062   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      68.862 -15.497   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      49.041 -18.320   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      70.268 -16.126   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      47.635 -17.691   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.022 -18.788   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      71.515 -15.223   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      38.428 -19.417   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      46.388 -18.594   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      39.675 -18.514   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      43.735 -18.868   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      42.329 -18.240   0.000  0.00  0.00           C+0
CONECT    1   66   68                                                       
CONECT    2    6    9   10   11                                             
CONECT    3    8   12   13   15                                             
CONECT    4   12   14   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    3    4                                                       
CONECT   13    3                                                            
CONECT   14    4   42                                                       
CONECT   15    3                                                            
CONECT   16   43                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   58                                                            
CONECT   20   66                                                            
CONECT   21   67                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   39                                                       
CONECT   25   37   39                                                       
CONECT   26   37                                                            
CONECT   27   58   63                                                       
CONECT   28   67   69                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   37                                                  
CONECT   37   25   26   36                                                  
CONECT   38   42   43   50   51                                             
CONECT   39   24   25                                                       
CONECT   40   41   44                                                       
CONECT   41   40   45                                                       
CONECT   42   14   38                                                       
CONECT   43   16   38   58                                                  
CONECT   44   40   46                                                       
CONECT   45   41   47                                                       
CONECT   46   44   48                                                       
CONECT   47   45   49                                                       
CONECT   48   46   52                                                       
CONECT   49   47   53                                                       
CONECT   50   38                                                            
CONECT   51   38                                                            
CONECT   52   48   54                                                       
CONECT   53   49   55                                                       
CONECT   54   52   56                                                       
CONECT   55   53   57                                                       
CONECT   56   54   59                                                       
CONECT   57   55   60                                                       
CONECT   58   19   27   43                                                  
CONECT   59   56   61                                                       
CONECT   60   57   62                                                       
CONECT   61   59   64                                                       
CONECT   62   60   66                                                       
CONECT   63   27   65                                                       
CONECT   64   61                                                            
CONECT   65   63   67                                                       
CONECT   66    1   20   62                                                  
CONECT   67   21   28   65                                                  
CONECT   68    1   69                                                       
CONECT   69   28   68                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

Synonyms

Value	Source
Arachidinoyl-CoA	HMDB
Arachidinoyl-coenzyme A	HMDB
Arachidoyl coenzyme A	HMDB
Arachidoyl-CoA	HMDB
Arachidoyl-coenzyme A	HMDB
Arachidyl CoA	HMDB
Arachidyl coenzyme A	HMDB
Eicosanethioate	HMDB
Eicosanethioic acid	HMDB
Eicosanethioic acid S-ester with coenzyme A	HMDB
Eicosanoyl coenzyme A	HMDB
Eicosyl-coenzyme A	HMDB
Icosanoyl-CoA	HMDB
S-Eicosanoate	HMDB
S-Eicosanoate CoA	HMDB
S-Eicosanoate coenzyme A	HMDB
S-Eicosanoic acid	HMDB

Molecular Formula

C₄₁H₇₄N₇O₁₇P₃S

Average Mass

1062.049

Monoisotopic Mass

1061.407474203

IUPAC Name

(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid

Traditional Name

(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-(2-{[2-(icosanoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34?,35+,36+,40-/m1/s1

InChI Key

JYLSVNBJLYCSSW-OPBWFHODSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 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 fatty acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	3.37	ALOGPS
logP	2.64	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	256.1 m³·mol⁻¹	ChemAxon
Polarizability	110.55 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
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-01p9-0006009000-6e1a793d809085ba3686	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-05n1-0009600000-e13e270a6f88f6a5a3ff	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-03di-0029002100-08cbd6ea757ed07a6da0	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-0a4i-0259300000-61c2eb22cd5e2a3f2cf2	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-03e9-0002108900-47877dcbff98f191ea53	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-001j-0001009000-89d4b9c78187c317d546	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 110V, negative	splash10-0a4i-4010900100-0aa4b3051c977f77985a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 131V, negative	splash10-0ab9-4553901100-818b511dd6840453cb35	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 165V, negative	splash10-05di-8944200000-5fd4b285d9afcabf241b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 197V, negative	splash10-056r-9612000000-87cd59c13fc96eb6eb95	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 242V, negative	splash10-004i-9510000000-b517c25068f9c1982e8f	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 286V, negative	splash10-004i-9400000000-a4234a53ca0e7646c30c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-0bt9-0000304809-6c90b79308cfb7a85633	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-00di-0290000000-b25cca751af0dd2badcb	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-000i-0009000000-6ef6afc6fe6085ff5e73	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-0a4l-0591000000-a05636d3cefb5ba9bd1a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-014i-0019100000-038393513fe0be3e4ae6	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-001i-0001009700-ace2df889878b9cbcf3d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 74V, negative	splash10-001i-0000009100-01c2f8eafda393f29223	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-4906510200-33a73d163e145dfbbae4	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-1916320000-56005ad0a13bdbef157c	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-2903100000-7f72125411656ae21e0b	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01sl-9631331400-1cb65302d061f1beb679	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4910210100-f84d357466fe668f4379	2016-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-8900100000-836e8e4b990877787e04	2016-09-14	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-24:0/20:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/10:0/20:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/12:0/20:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/13:0/20:0)
De Novo Triacylglycerol Biosynthesis TG(a-25:0/14:0/20:0)

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000322	Eicosanoyl-CoA	Eicosanoylcarnitine	carnitine palmitoyltransferase 1A (liver)	VMH	30371894
MMDBr0000323	Eicosanoylcarnitine	Eicosanoyl-CoA	carnitine palmitoyltransferase 2	VMH	30371894
MMDBr0001113	Arachidic acid	Eicosanoyl-CoA	Not Available	VMH	15292367
MMDBr0001167	Eicosanoyl-CoA	Stearoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001168	Eicosanoyl-CoA	Hydrogen peroxide	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0001183	Tetracosanoyl-CoA	Eicosanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0003845	(2E)-eicosenoyl-CoA	Eicosanoyl-CoA	ribosomal protein L14	VMH	10479480
MMDBr0003846	Eicosanoyl-CoA	3-oxodocosanoyl-CoA	ELOVL fatty acid elongase 2	VMH	10479480
MMDBr0003847	Eicosanoyl-CoA	3-oxodocosanoyl-CoA	lysyl oxidase-like 2	VMH	10479480
MMDBr0003855	Eicosanoyl-CoA	Arachidic acid	Not Available	VMH	10092594 10578051 16103133 16940157 9153233
MMDBr0003856	Eicosanoyl-CoA	Arachidic acid	acyl-CoA thioesterase 2	VMH	10092594 10578051 16103133 16940157 9153233
MMDBr0003857	Eicosanoyl-CoA	Arachidic acid	acyl-CoA thioesterase 4	VMH	10092594 10578051 16103133 16940157 9153233
MMDBr0005283	Docosanoyl-CoA	Eicosanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	11124748
MMDBr0009329	Eicosanoyl-CoA	1-Eicosanoyl-Glycero-3-Phosphate	1-acylglycerol-3-phosphate O-acyltransferase 6	VMH	30371894
MMDBr0009977	Arachidic acid	Eicosanoyl-CoA	Not Available	VMH	30371894
MMDBr0010022	3-oxodocosanoyl-CoA	Eicosanoyl-CoA	acetyl-CoA acyltransferase 1	VMH	30371894
MMDBr0010023	Eicosanoyl-CoA	(2E)-eicosenoyl-CoA	acyl-CoA oxidase 1, palmitoyl	VMH	30371894
MMDBr0010043	3-oxodocosanoyl-CoA	Eicosanoyl-CoA	acetyl-CoA acyltransferase 2	VMH	30371894
MMDBr0010044	Eicosanoyl-CoA	(2E)-eicosenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894
MMDBr0010228	Eicosanoyl-CoA	Cholest-5-En-3Beta-Yl Eicosanoate	sterol O-acyltransferase 1	VMH; KEGG	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
Bacteria	Proteobacteria	7	Human feces; Human sputum	Metabolic reconstruction
Bacteria	Bacteroidetes	14	Human feces; Human stool	Metabolic reconstruction
Bacteria	Firmicutes	8	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	3	Human feces; Human	Metabolic reconstruction

Exposure Sources

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

HMDB0004258

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023354

KNApSAcK ID

Not Available

Chemspider ID

17220830

KEGG Compound ID

C02041

BioCyc ID

ICOSANOYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061151

PDB ID

Not Available

ChEBI ID

15527

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

O'Byrne J, Hunt MC, Rai DK, Saeki M, Alexson SE: The human bile acid-CoA:amino acid N-acyltransferase functions in the conjugation of fatty acids to glycine. J Biol Chem. 2003 Sep 5;278(36):34237-44. doi: 10.1074/jbc.M300987200. Epub 2003 Jun 16. [PubMed:12810727 ]
Agarwal AK, Sukumaran S, Bartz R, Barnes RI, Garg A: Functional characterization of human 1-acylglycerol-3-phosphate-O-acyltransferase isoform 9: cloning, tissue distribution, gene structure, and enzymatic activity. J Endocrinol. 2007 Jun;193(3):445-57. doi: 10.1677/JOE-07-0027. [PubMed:17535882 ]

Showing metabocard for Eicosanoyl-CoA (MMDBc0047790)

MOL for #<Metabolite:0x00007fdb402625a0>

3D MOL for #<Metabolite:0x00007fdb402625a0>

3D SDF for #<Metabolite:0x00007fdb402625a0>

3D-SDF for #<Metabolite:0x00007fdb402625a0>

PDB for #<Metabolite:0x00007fdb402625a0>

3D PDB for #<Metabolite:0x00007fdb402625a0>

SMILES for #<Metabolite:0x00007fdb402625a0>

INCHI for #<Metabolite:0x00007fdb402625a0>

Structure for #<Metabolite:0x00007fdb402625a0>

3D Structure for #<Metabolite:0x00007fdb402625a0>