MiMeDB: Showing metabocard for trans-hexacos-2-enoyl-CoA (MMDBc0032994)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:30:21 UTC

Update Date

2022-08-31 21:55:15 UTC

Metabolite ID

MMDBc0032994

Metabolite Identification

Common Name

trans-hexacos-2-enoyl-CoA

Description

trans-Hexacos-2-enoyl-CoA is a coenzyme A derivative of trans-hexacos-2-enoate. Fatty acids must be activated with CoA before any chemical modification can be applied. Also fatty acid metabolic intermediates will also exists as CoA derivatives until the CoA is enzymatically cleaved. The fatty acid group is linked to the terminal thoil moiety of CoA.

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv1652303052022592D          

 75 77  0  0  0  0            999 V2000
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M  END

Structure #1
  Mrv1652303052022592D          

 75 77  0  0  0  0            999 V2000
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 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 60 66  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 61  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 68  1  0  0  0  0
 65 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032994

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/m1/s1

> <INCHI_KEY>
GGUUXBBWTGIIGE-KESUDTCVSA-N

> <FORMULA>
C47H84N7O17P3S

> <MOLECULAR_WEIGHT>
1144.193

> <EXACT_MASS>
1143.485724523

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
122.33410985987254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(2E)-hexacos-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.275152851852041

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
283.7512

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-hexacosenoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAR-20         0                                  
HETATM    1  C   UNK     0      -8.970  23.046   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.216  23.951   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.446  21.581   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.462  23.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.986  21.581   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.541  20.335   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -21.562  15.503   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.175  14.733   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -22.896  14.733   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -24.229  15.503   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -25.563  14.733   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -22.843  17.813   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -24.229  17.043   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -22.843  19.353   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0     -25.510  19.353   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -24.177  20.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.509  21.663   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -23.613  23.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -22.843  22.433   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -22.073  23.767   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -24.177  21.663   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -25.510  22.433   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -20.175  22.433   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -17.095  22.433   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -14.015  22.433   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -18.635  23.973   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -18.635  20.893   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -15.555  23.973   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -15.555  20.893   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0     -18.635  22.433   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0     -15.555  22.433   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0     -12.926  23.522   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -11.891  20.335   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -13.431  18.795   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -10.351  18.795   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0     -11.891  18.795   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0     -11.891  17.255   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      -7.505  23.522   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -6.361  22.491   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.879  24.929   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.027  23.261   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -6.361  20.951   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      -5.347  24.768   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.694  22.491   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.027  20.182   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -3.694  20.952   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -2.360  23.262   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0     -18.842  15.503   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0     -17.508  13.193   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -17.508  14.733   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -16.174  15.503   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.841  14.733   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.507  15.503   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.173  14.733   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.840  15.503   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.506  14.733   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.172  15.503   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.839  14.733   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.505  15.503   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.171  14.733   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.171  13.193   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.505  12.423   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.839  13.193   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.172  12.423   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -9.506  13.193   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.838  15.503   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.504  14.733   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.504  13.193   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.838  12.423   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.170  15.503   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.163  14.733   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.163  13.193   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.170  12.423   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -10.840  12.423   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -12.173  13.193   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   66                                                       
CONECT   61   62   69                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   74                                                       
CONECT   66   60   67                                                       
CONECT   67   66   70                                                       
CONECT   68   69   73                                                       
CONECT   69   68   61                                                       
CONECT   70   67   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   68                                                       
CONECT   74   65   75                                                       
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

Synonyms

Value	Source
(2E)-Hexacos-2-enoyl-CoA	ChEBI
(e)-2-Hexacosenoyl-CoA	ChEBI
(e)-Hexacos-2-enoyl-CoA	ChEBI
trans-2-Hexacosenoyl-coenzyme A	ChEBI
trans-Hexacos-2-enoyl-coenzyme A	ChEBI
trans-Hexacos-2-enoyl-CoA	ChEBI

Molecular Formula

C₄₇H₈₄N₇O₁₇P₃S

Average Mass

1144.193

Monoisotopic Mass

1143.485724523

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(2E)-hexacos-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

(E)-2-hexacosenoyl-coa

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/m1/s1

InChI Key

GGUUXBBWTGIIGE-KESUDTCVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 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 2-enoyl 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

very long-chain fatty acyl-CoA (CHEBI:52975 )
2,3-trans-enoyl CoA (CHEBI:52975 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	4.9	ALOGPS
logP	5.28	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	283.75 m³·mol⁻¹	ChemAxon
Polarizability	122.33 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	splash10-000i-1901430200-09ddcf0c70b382693a53	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-1901622000-af9c9753a2386a14f126	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900310000-b21aa528bd246e96aa12	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-2902131300-3094b23b28ba4a4fa52f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-2902110100-5fb0e13f4d148f17e30c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-7900000000-8b5943106d4c15762521	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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	Data Source	Reference
MMDBr0009674	(S)-3-hydroxyhexacosanoyl-CoA	trans-hexacos-2-enoyl-CoA	3-hydroxyacyl-CoA dehydratase 1	VMH	30371894
MMDBr0009675	trans-hexacos-2-enoyl-CoA	hexacosanoyl-CoA	trans-2,3-enoyl-CoA reductase	VMH	30371894
MMDBr0010012	hexacosanoyl-CoA	Hydrogen peroxide	acyl-CoA oxidase 1, palmitoyl	VMH	30371894
MMDBr0010013	trans-hexacos-2-enoyl-CoA	(S)-3-hydroxyhexacosanoyl-CoA	enoyl-CoA, hydratase/3-hydroxyacyl CoA dehydrogenase	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	1	Human feces; Human saliva	Unknown

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23107094

KEGG Compound ID

Not Available

BioCyc ID

CPD-14283

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

52975

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 ]

Showing metabocard for trans-hexacos-2-enoyl-CoA (MMDBc0032994)

MOL for #<Metabolite:0x00007fdb4d761120>

3D MOL for #<Metabolite:0x00007fdb4d761120>

3D SDF for #<Metabolite:0x00007fdb4d761120>

3D-SDF for #<Metabolite:0x00007fdb4d761120>

PDB for #<Metabolite:0x00007fdb4d761120>

3D PDB for #<Metabolite:0x00007fdb4d761120>

SMILES for #<Metabolite:0x00007fdb4d761120>

INCHI for #<Metabolite:0x00007fdb4d761120>

Structure for #<Metabolite:0x00007fdb4d761120>

3D Structure for #<Metabolite:0x00007fdb4d761120>