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Showing metabocard for (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA (HMDB0060311)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:52:16 UTC
Update Date2022-03-07 03:17:43 UTC
HMDB IDHMDB0060311
Secondary Accession Numbers
  • HMDB60311
Metabolite Identification
Common Name(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA
Description(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA, also known as all-cis-5,8,11,14,17-eicosapentaenoyl-CoA or 20:5(N-3), 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. Thus, (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA is considered to be a fatty ester lipid molecule (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060311 ((5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA)

      
  Mrv1652309151720242D          

 69 71  0  0  1  0            999 V2000
   13.6872  -10.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4017  -10.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1162  -10.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8307  -10.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5450  -10.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5450   -9.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2596   -9.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2596   -8.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5451   -7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5451   -7.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8307   -6.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1162   -7.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5439   -9.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8295   -7.8259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   -8.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8255   -2.5475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1581   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5706   -3.3320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 30 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060311 ((5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA)

HMDB0060311
     RDKit          3D
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA
133135  0  0  0  0  0  0  0  0999 V2000
   -4.7710    9.7976    2.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630    8.8910    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960    9.2020    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762    8.4064   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    6.9953   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    6.0802   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    5.1556   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    4.9335   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    5.0766   -3.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    4.0778   -4.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    2.7342   -3.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2072   -3.3360   -5.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -4.4661   -4.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -5.3147   -4.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -5.3336   -5.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -6.3025   -2.8204 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2680   -0.8393    2.5981 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0358    1.2771    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.8460   -1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3903    2.5276   -2.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    1.2686   -0.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6095    0.6169   -1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -0.9892   -1.0489 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9218   -1.2961   -0.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -2.0830   -2.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -1.3181    0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   10.8698    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    9.7212    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    9.5275    3.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4663    4.0014   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    5.7013   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    6.0343   -3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    4.2611   -5.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    2.6174   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5978    2.8697   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4481    0.6363   -6.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -1.5505   -7.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1281   -8.2997   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3351   -5.5172    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3105   -6.5274    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -6.6976    3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0174   -3.7382    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -6.5246    5.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -5.2387    6.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -5.1657    5.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -5.8514    3.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2738    2.8921   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
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 69133  1  0
M  END
Download

3D SDF for HMDB0060311 ((5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA)

      
  Mrv1652309151720242D          

 69 71  0  0  1  0            999 V2000
   13.6872  -10.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4017  -10.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1162  -10.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8307  -10.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5450  -10.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5450   -9.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2596   -9.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2596   -8.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5451   -7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5451   -7.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8307   -6.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8226   -7.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653   -7.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -6.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -7.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -5.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -5.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -4.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6792   -4.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9811   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792   -3.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9647   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8226   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4726   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1226   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6476   -2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6476   -3.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2976   -2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2976   -3.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6476   -2.8759    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2976   -2.8759    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.7060   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2606   -3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4356   -4.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0856   -4.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2606   -4.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.2606   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6101   -2.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2233   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9457   -1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9377   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2233   -3.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7661   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6522   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9378   -4.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6522   -3.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3664   -2.4320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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 66 63  1  0  0  0  0
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 68 66  2  0  0  0  0
 69 66  1  0  0  0  0
 68 67  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060311

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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/C41H64N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1

> <INCHI_KEY>
JWZLRYCDDXHXDL-LCMHIRPZSA-N

> <FORMULA>
C41H64N7O17P3S

> <MOLECULAR_WEIGHT>
1051.97

> <EXACT_MASS>
1051.329223883

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
103.58305853167462

> <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)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
0.5669757555187075

> <ALOGPS_LOGS>
-3.39

> <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>
260.63490000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060311 ((5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA)

HMDB0060311
     RDKit          3D
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA
133135  0  0  0  0  0  0  0  0999 V2000
   -4.7710    9.7976    2.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6630    8.8910    1.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960    9.2020    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762    8.4064   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7063    6.9953   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    6.0802   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    5.1556   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    4.9335   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    5.0766   -3.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    4.0778   -4.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    2.7342   -3.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690    2.2396   -3.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    1.0921   -3.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.1572   -4.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.1433   -6.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.4141   -6.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -2.5867   -5.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -3.3360   -5.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -4.4661   -4.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -5.3147   -4.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -5.3336   -5.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319   -6.3025   -2.8204 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -7.3963   -2.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -7.8954   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -6.7779   -0.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -6.8413    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949   -7.8967    1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -5.5988    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -5.6655    3.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -5.8331    3.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -4.9045    2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.8884    2.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -5.1066    2.7889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6841   -4.2461    1.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -4.6669    4.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -5.4605    5.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -4.9060    4.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -3.1711    4.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -2.5200    3.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -0.8514    3.3338 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.0462   -0.2250    3.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -0.3152    4.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203   -0.3912    1.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.2001    1.8682 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1377    1.6770    3.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894    2.1395    1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.4422    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    2.3387    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524    2.5585   -0.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    3.4535    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    2.8885   -0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4400    2.4364    1.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456    3.1966    2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.5249    3.3092 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4064    1.3171    2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375    0.2231    3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389    0.2343    4.7292 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680   -0.8393    2.5981 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935   -0.8651    1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765    0.2071    0.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.2771    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.8460   -1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3903    2.5276   -2.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    1.2686   -0.5545 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6095    0.6169   -1.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -0.9892   -1.0489 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9218   -1.2961   -0.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -2.0830   -2.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -1.3181    0.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652   10.8698    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232    9.7212    2.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    9.5275    3.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    7.8784    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7129    9.2829    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662   10.2404    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9771    8.6976   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    6.8671   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015    6.7921    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578    6.2015   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9709    4.5406   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663    4.0014   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    5.7013   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435    6.0343   -3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    4.2611   -5.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    2.6174   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    2.0450   -4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    2.8697   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    0.8260   -3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -0.8067   -4.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    0.3385   -4.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    0.6363   -6.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -1.5505   -7.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -3.3834   -6.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -2.4489   -4.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -2.6352   -5.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -3.7391   -6.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -4.0619   -3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -5.0901   -4.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -8.2997   -3.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -6.8834   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -8.6279   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738   -8.4213   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -5.8356   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -4.6762    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -5.5172    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -4.7277    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -6.5274    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -6.6976    3.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -6.1346    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9746   -6.5246    5.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2055   -5.1657    5.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5601   -4.1029    3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2014    3.3284    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1357    2.9995   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0060311 ((5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA)

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  C   UNK     0      25.549 -19.228   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.883 -19.998   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.217 -19.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.551 -19.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.884 -19.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.884 -17.688   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.218 -16.918   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.218 -15.378   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.884 -14.608   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.884 -13.068   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.551 -12.299   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.217 -13.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.883 -12.299   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.549 -13.068   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.549 -14.608   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.216 -15.378   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.882 -14.608   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.549 -17.688   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.216 -16.918   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.549 -16.918   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      20.215 -14.608   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      21.549 -15.378   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.408  -4.755   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      30.162  -3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      30.932  -6.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.916  -4.755   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.392  -6.220   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      31.837  -7.466   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.816 -12.298   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.202 -13.068   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      17.482 -13.068   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      16.148 -12.298   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.815 -13.068   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.535  -9.988   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.148 -10.758   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      17.535  -8.448   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      14.868  -8.448   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.201  -7.678   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.869  -6.138   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.765  -4.035   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.535  -5.368   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.305  -4.035   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.201  -6.138   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.867  -5.368   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      20.202  -5.368   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      23.282  -5.368   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      26.362  -5.368   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.742  -3.828   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      21.742  -6.908   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      24.822  -3.828   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.822  -6.908   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0      21.742  -5.368   0.000  0.00  0.00           P+0
HETATM   53  P   UNK     0      24.822  -5.368   0.000  0.00  0.00           P+0
HETATM   54  C   UNK     0      27.451  -4.279   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      28.486  -7.466   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      26.946  -9.006   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      30.026  -9.006   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0      28.486  -9.006   0.000  0.00  0.00           P+0
HETATM   59  O   UNK     0      28.486 -10.546   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      32.872  -4.279   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      34.017  -5.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.499  -2.873   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      35.350  -4.540   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      34.017  -6.850   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      35.030  -3.033   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      36.684  -5.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      35.351  -7.620   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      36.684  -6.850   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      38.017  -4.540   0.000  0.00  0.00           N+0
CONECT    1   18    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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   22                                                       
CONECT   18    1   19                                                       
CONECT   19   18                                                            
CONECT   20   22                                                            
CONECT   21   22   30                                                       
CONECT   22   17   20   21                                                  
CONECT   23   60   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23   27   28                                                  
CONECT   26   24   54   27                                                  
CONECT   27   25   26   55                                                  
CONECT   28   25                                                            
CONECT   29   31   30                                                       
CONECT   30   29   21                                                       
CONECT   31   32   29                                                       
CONECT   32   35   31   33                                                  
CONECT   33   32                                                            
CONECT   34   36   35                                                       
CONECT   35   32   34                                                       
CONECT   36   34   38                                                       
CONECT   37   38                                                            
CONECT   38   36   37   43                                                  
CONECT   39   41   45                                                       
CONECT   40   41                                                            
CONECT   41   43   39   40   42                                             
CONECT   42   41                                                            
CONECT   43   38   41   44                                                  
CONECT   44   43                                                            
CONECT   45   39   52                                                       
CONECT   46   52   53                                                       
CONECT   47   53   54                                                       
CONECT   48   52                                                            
CONECT   49   52                                                            
CONECT   50   53                                                            
CONECT   51   53                                                            
CONECT   52   45   46   48   49                                             
CONECT   53   46   47   50   51                                             
CONECT   54   26   47                                                       
CONECT   55   27   58                                                       
CONECT   56   58                                                            
CONECT   57   58                                                            
CONECT   58   55   56   57   59                                             
CONECT   59   58                                                            
CONECT   60   23   61   62                                                  
CONECT   61   60   63   64                                                  
CONECT   62   60   65                                                       
CONECT   63   61   66   65                                                  
CONECT   64   61   67                                                       
CONECT   65   62   63                                                       
CONECT   66   63   68   69                                                  
CONECT   67   64   68                                                       
CONECT   68   66   67                                                       
CONECT   69   66                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END
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3D PDB for HMDB0060311 ((5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA)

COMPND    HMDB0060311
HETATM    1  C1  UNL     1      -4.771   9.798   2.862  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.663   8.891   1.993  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.496   9.202   0.577  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.076   8.406  -0.361  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.706   6.995  -0.004  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.571   6.080  -0.760  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.190   5.156  -1.610  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.774   4.934  -1.906  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.414   5.077  -3.333  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.932   4.078  -4.053  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.734   2.734  -3.438  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.369   2.240  -3.423  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.017   1.092  -3.957  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.959   0.157  -4.640  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.589  -0.143  -6.027  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.405  -1.414  -6.439  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.559  -2.587  -5.574  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.207  -3.336  -5.496  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.358  -4.466  -4.534  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.829  -5.315  -4.306  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.729  -5.334  -5.121  1.00  0.00           O  
HETATM   22  S1  UNL     1       0.932  -6.302  -2.820  1.00  0.00           S  
HETATM   23  C21 UNL     1       2.372  -7.396  -2.800  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.509  -7.895  -1.336  1.00  0.00           C  
HETATM   25  N1  UNL     1       2.781  -6.778  -0.495  1.00  0.00           N  
HETATM   26  C23 UNL     1       2.870  -6.841   0.911  1.00  0.00           C  
HETATM   27  O2  UNL     1       2.695  -7.897   1.569  1.00  0.00           O  
HETATM   28  C24 UNL     1       3.189  -5.599   1.698  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.773  -5.665   3.124  1.00  0.00           C  
HETATM   30  N2  UNL     1       1.337  -5.833   3.213  1.00  0.00           N  
HETATM   31  C26 UNL     1       0.427  -4.905   2.665  1.00  0.00           C  
HETATM   32  O3  UNL     1       0.907  -3.888   2.058  1.00  0.00           O  
HETATM   33  C27 UNL     1      -1.019  -5.107   2.789  1.00  0.00           C  
HETATM   34  O4  UNL     1      -1.684  -4.246   1.887  1.00  0.00           O  
HETATM   35  C28 UNL     1      -1.529  -4.667   4.159  1.00  0.00           C  
HETATM   36  C29 UNL     1      -0.857  -5.460   5.235  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.009  -4.906   4.202  1.00  0.00           C  
HETATM   38  C31 UNL     1      -1.214  -3.171   4.349  1.00  0.00           C  
HETATM   39  O5  UNL     1      -1.876  -2.520   3.316  1.00  0.00           O  
HETATM   40  P1  UNL     1      -1.650  -0.851   3.334  1.00  0.00           P  
HETATM   41  O6  UNL     1      -3.046  -0.225   3.359  1.00  0.00           O  
HETATM   42  O7  UNL     1      -0.865  -0.315   4.713  1.00  0.00           O  
HETATM   43  O8  UNL     1      -0.920  -0.391   1.905  1.00  0.00           O  
HETATM   44  P2  UNL     1      -0.419   1.200   1.868  1.00  0.00           P  
HETATM   45  O9  UNL     1       0.138   1.677   3.185  1.00  0.00           O  
HETATM   46  O10 UNL     1      -1.789   2.139   1.447  1.00  0.00           O  
HETATM   47  O11 UNL     1       0.700   1.442   0.604  1.00  0.00           O  
HETATM   48  C32 UNL     1       1.660   2.339   1.001  1.00  0.00           C  
HETATM   49  C33 UNL     1       2.652   2.559  -0.120  1.00  0.00           C  
HETATM   50  O12 UNL     1       3.639   3.453   0.227  1.00  0.00           O  
HETATM   51  C34 UNL     1       4.882   2.889  -0.052  1.00  0.00           C  
HETATM   52  N3  UNL     1       5.440   2.436   1.181  1.00  0.00           N  
HETATM   53  C35 UNL     1       5.446   3.197   2.308  1.00  0.00           C  
HETATM   54  N4  UNL     1       6.028   2.525   3.309  1.00  0.00           N  
HETATM   55  C36 UNL     1       6.406   1.317   2.834  1.00  0.00           C  
HETATM   56  C37 UNL     1       7.037   0.223   3.374  1.00  0.00           C  
HETATM   57  N5  UNL     1       7.439   0.234   4.729  1.00  0.00           N  
HETATM   58  N6  UNL     1       7.268  -0.839   2.598  1.00  0.00           N  
HETATM   59  C38 UNL     1       6.894  -0.865   1.287  1.00  0.00           C  
HETATM   60  N7  UNL     1       6.276   0.207   0.763  1.00  0.00           N  
HETATM   61  C39 UNL     1       6.036   1.277   1.514  1.00  0.00           C  
HETATM   62  C40 UNL     1       4.627   1.846  -1.080  1.00  0.00           C  
HETATM   63  O13 UNL     1       4.390   2.528  -2.291  1.00  0.00           O  
HETATM   64  C41 UNL     1       3.308   1.269  -0.555  1.00  0.00           C  
HETATM   65  O14 UNL     1       2.609   0.617  -1.551  1.00  0.00           O  
HETATM   66  P3  UNL     1       2.384  -0.989  -1.049  1.00  0.00           P  
HETATM   67  O15 UNL     1       0.922  -1.296  -0.831  1.00  0.00           O  
HETATM   68  O16 UNL     1       2.950  -2.083  -2.209  1.00  0.00           O  
HETATM   69  O17 UNL     1       3.240  -1.318   0.383  1.00  0.00           O  
HETATM   70  H1  UNL     1      -5.065  10.870   2.739  1.00  0.00           H  
HETATM   71  H2  UNL     1      -3.723   9.721   2.491  1.00  0.00           H  
HETATM   72  H3  UNL     1      -4.812   9.528   3.917  1.00  0.00           H  
HETATM   73  H4  UNL     1      -5.670   7.878   2.333  1.00  0.00           H  
HETATM   74  H5  UNL     1      -6.713   9.283   2.257  1.00  0.00           H  
HETATM   75  H6  UNL     1      -5.766  10.240   0.275  1.00  0.00           H  
HETATM   76  H7  UNL     1      -4.977   8.698  -1.383  1.00  0.00           H  
HETATM   77  H8  UNL     1      -3.637   6.867  -0.110  1.00  0.00           H  
HETATM   78  H9  UNL     1      -4.902   6.792   1.088  1.00  0.00           H  
HETATM   79  H10 UNL     1      -6.658   6.201  -0.575  1.00  0.00           H  
HETATM   80  H11 UNL     1      -5.971   4.541  -2.103  1.00  0.00           H  
HETATM   81  H12 UNL     1      -3.466   4.001  -1.423  1.00  0.00           H  
HETATM   82  H13 UNL     1      -3.120   5.701  -1.356  1.00  0.00           H  
HETATM   83  H14 UNL     1      -3.544   6.034  -3.819  1.00  0.00           H  
HETATM   84  H15 UNL     1      -2.687   4.261  -5.087  1.00  0.00           H  
HETATM   85  H16 UNL     1      -3.264   2.617  -2.488  1.00  0.00           H  
HETATM   86  H17 UNL     1      -3.328   2.045  -4.131  1.00  0.00           H  
HETATM   87  H18 UNL     1      -0.598   2.870  -2.934  1.00  0.00           H  
HETATM   88  H19 UNL     1       0.036   0.826  -3.883  1.00  0.00           H  
HETATM   89  H20 UNL     1      -1.788  -0.807  -4.037  1.00  0.00           H  
HETATM   90  H21 UNL     1      -3.023   0.338  -4.487  1.00  0.00           H  
HETATM   91  H22 UNL     1      -1.448   0.636  -6.768  1.00  0.00           H  
HETATM   92  H23 UNL     1      -1.118  -1.551  -7.501  1.00  0.00           H  
HETATM   93  H24 UNL     1      -2.202  -3.383  -6.132  1.00  0.00           H  
HETATM   94  H25 UNL     1      -1.953  -2.449  -4.591  1.00  0.00           H  
HETATM   95  H26 UNL     1       0.598  -2.635  -5.199  1.00  0.00           H  
HETATM   96  H27 UNL     1       0.057  -3.739  -6.491  1.00  0.00           H  
HETATM   97  H28 UNL     1      -0.720  -4.062  -3.541  1.00  0.00           H  
HETATM   98  H29 UNL     1      -1.229  -5.090  -4.883  1.00  0.00           H  
HETATM   99  H30 UNL     1       2.128  -8.300  -3.387  1.00  0.00           H  
HETATM  100  H31 UNL     1       3.293  -6.883  -3.076  1.00  0.00           H  
HETATM  101  H32 UNL     1       3.329  -8.628  -1.353  1.00  0.00           H  
HETATM  102  H33 UNL     1       1.574  -8.421  -1.073  1.00  0.00           H  
HETATM  103  H34 UNL     1       2.929  -5.836  -0.946  1.00  0.00           H  
HETATM  104  H35 UNL     1       2.840  -4.676   1.201  1.00  0.00           H  
HETATM  105  H36 UNL     1       4.335  -5.517   1.682  1.00  0.00           H  
HETATM  106  H37 UNL     1       3.107  -4.728   3.616  1.00  0.00           H  
HETATM  107  H38 UNL     1       3.311  -6.527   3.596  1.00  0.00           H  
HETATM  108  H39 UNL     1       0.997  -6.698   3.713  1.00  0.00           H  
HETATM  109  H40 UNL     1      -1.321  -6.135   2.619  1.00  0.00           H  
HETATM  110  H41 UNL     1      -1.017  -3.738   1.372  1.00  0.00           H  
HETATM  111  H42 UNL     1      -0.975  -6.525   5.033  1.00  0.00           H  
HETATM  112  H43 UNL     1      -1.416  -5.239   6.189  1.00  0.00           H  
HETATM  113  H44 UNL     1       0.206  -5.166   5.344  1.00  0.00           H  
HETATM  114  H45 UNL     1      -3.288  -5.851   3.691  1.00  0.00           H  
HETATM  115  H46 UNL     1      -3.560  -4.103   3.645  1.00  0.00           H  
HETATM  116  H47 UNL     1      -3.402  -4.858   5.253  1.00  0.00           H  
HETATM  117  H48 UNL     1      -1.517  -2.832   5.342  1.00  0.00           H  
HETATM  118  H49 UNL     1      -0.136  -2.987   4.201  1.00  0.00           H  
HETATM  119  H50 UNL     1      -1.165   0.617   4.885  1.00  0.00           H  
HETATM  120  H51 UNL     1      -1.617   3.054   1.726  1.00  0.00           H  
HETATM  121  H52 UNL     1       1.201   3.328   1.216  1.00  0.00           H  
HETATM  122  H53 UNL     1       2.208   1.977   1.892  1.00  0.00           H  
HETATM  123  H54 UNL     1       2.136   2.999  -1.024  1.00  0.00           H  
HETATM  124  H55 UNL     1       5.507   3.732  -0.460  1.00  0.00           H  
HETATM  125  H56 UNL     1       5.041   4.206   2.399  1.00  0.00           H  
HETATM  126  H57 UNL     1       8.146   0.837   5.158  1.00  0.00           H  
HETATM  127  H58 UNL     1       6.945  -0.461   5.361  1.00  0.00           H  
HETATM  128  H59 UNL     1       7.127  -1.774   0.751  1.00  0.00           H  
HETATM  129  H60 UNL     1       5.398   1.107  -1.237  1.00  0.00           H  
HETATM  130  H61 UNL     1       5.274   2.892  -2.562  1.00  0.00           H  
HETATM  131  H62 UNL     1       3.559   0.666   0.324  1.00  0.00           H  
HETATM  132  H63 UNL     1       2.241  -2.648  -2.594  1.00  0.00           H  
HETATM  133  H64 UNL     1       2.650  -1.524   1.132  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4    4   75
CONECT    4    5   76
CONECT    5    6   77   78
CONECT    6    7    7   79
CONECT    7    8   80
CONECT    8    9   81   82
CONECT    9   10   10   83
CONECT   10   11   84
CONECT   11   12   85   86
CONECT   12   13   13   87
CONECT   13   14   88
CONECT   14   15   89   90
CONECT   15   16   16   91
CONECT   16   17   92
CONECT   17   18   93   94
CONECT   18   19   95   96
CONECT   19   20   97   98
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   99  100
CONECT   24   25  101  102
CONECT   25   26  103
CONECT   26   27   27   28
CONECT   28   29  104  105
CONECT   29   30  106  107
CONECT   30   31  108
CONECT   31   32   32   33
CONECT   33   34   35  109
CONECT   34  110
CONECT   35   36   37   38
CONECT   36  111  112  113
CONECT   37  114  115  116
CONECT   38   39  117  118
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  119
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  120
CONECT   47   48
CONECT   48   49  121  122
CONECT   49   50   64  123
CONECT   50   51
CONECT   51   52   62  124
CONECT   52   53   61
CONECT   53   54   54  125
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  126  127
CONECT   58   59   59
CONECT   59   60  128
CONECT   60   61   61
CONECT   62   63   64  129
CONECT   63  130
CONECT   64   65  131
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  132
CONECT   69  133
END
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SMILES for HMDB0060311 ((5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA)

CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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
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INCHI for HMDB0060311 ((5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA)

InChI=1S/C41H64N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoyl-CoAChEBI
20:5(N-3)ChEBI
5Z,8Z,11Z,14Z,17Z-Eicosapentaenoyl-CoAChEBI
all-cis-5,8,11,14,17-Eicosapentaenoyl-CoAChEBI
all-cis-5,8,11,14,17-Icosapentaenoyl-CoAChEBI
CoA(20:5(5Z,8Z,11Z,14Z,17Z))ChEBI
(5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoyl-CoAKegg
(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoyl-coenzyme AHMDB
Eicosapentaenoyl-coenzyme AHMDB
Icosapentaenoyl-CoAHMDB
Icosapentaenoyl-coenzyme AHMDB
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-coenzyme AHMDB
(5Z,8Z,11Z,14Z,17Z)-Icosa-5,8,11,14,17-pentaenoyl-coenzyme AHMDB
Eicosapentaenoyl-CoAHMDB
(5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoASMPDB
Chemical FormulaC41H64N7O17P3S
Average Molecular Weight1051.97
Monoisotopic Molecular Weight1051.329223883
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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/C41H64N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1
InChI KeyJWZLRYCDDXHXDL-LCMHIRPZSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentLong-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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.35ALOGPS
logP0.57ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity260.63 m³·mol⁻¹ChemAxon
Polarizability103.58 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+261.35830932474
DeepCCS[M-H]-259.63430932474
DeepCCS[M-2H]-293.97830932474
DeepCCS[M+Na]+268.20930932474
AllCCS[M+H]+304.732859911
AllCCS[M+H-H2O]+305.232859911
AllCCS[M+NH4]+304.232859911
AllCCS[M+Na]+304.132859911
AllCCS[M-H]-316.932859911
AllCCS[M+Na-2H]-323.232859911
AllCCS[M+HCOO]-330.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA 10V, Positive-QTOFsplash10-0019-4905410200-220c4269e3da0ef606832017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA 20V, Positive-QTOFsplash10-01p9-2916320000-681571fd125e452368732017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA 40V, Positive-QTOFsplash10-000i-1902200000-a477fb8b962d5b71c6fd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA 10V, Negative-QTOFsplash10-001i-9741331500-7c0f80514d6387d3d2e22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA 20V, Negative-QTOFsplash10-001i-4910210100-a6a279db83e897a5bcad2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA 40V, Negative-QTOFsplash10-057i-5900000000-6ac7333a3006422e489a2017-10-06Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16165
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56927904
PDB IDNot Available
ChEBI ID63539
Food Biomarker OntologyNot Available
VMH IDTMNDNCCOA
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Cytosolic acyl coenzyme A thioester hydrolase
General function:
Lipid transport and metabolism
Specific function:
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH. May play an important physiological function in brain. May play a regulatory role by modulating the cellular levels of fatty acyl-CoA ligands for certain transcription factors as well as the substrates for fatty acid metabolizing enzymes, contributing to lipid homeostasis. Has broad specificity, active towards fatty acyl-CoAs with chain-lengths of C8-C18. Has a maximal activity toward palmitoyl-CoA.
Gene Name:
ACOT7
Uniprot ID:
O00154
Molecular weight:
40454.945
Reactions
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA + Water → Coenzyme A + Eicosapentaenoic aciddetails
Enzyme Details
2. Acyl-coenzyme A thioesterase 2, mitochondrial
General function:
Involved in thiolester hydrolase activity
Specific function:
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH. Displays high levels of activity on medium- and long chain acyl CoAs.
Gene Name:
ACOT2
Uniprot ID:
P49753
Molecular weight:
53218.02
Reactions
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA + Water → Coenzyme A + Eicosapentaenoic aciddetails
Enzyme Details
3. Acyl-coenzyme A thioesterase 4
General function:
Involved in thiolester hydrolase activity
Specific function:
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH (By similarity). Succinyl-CoA thioesterase that also hydrolyzes long chain saturated and unsaturated monocarboxylic acyl-CoAs.
Gene Name:
ACOT4
Uniprot ID:
Q8N9L9
Molecular weight:
46326.09
Reactions
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA + Water → Coenzyme A + Eicosapentaenoic aciddetails
Enzyme Details
4. Acyl-coenzyme A thioesterase 1
General function:
Involved in thiolester hydrolase activity
Specific function:
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of acyl-CoAs, free fatty acids and CoASH. Active towards fatty acyl-CoA with chain-lengths of C12-C16 (By similarity).
Gene Name:
ACOT1
Uniprot ID:
Q86TX2
Molecular weight:
46276.96
Reactions
(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoyl-CoA + Water → Coenzyme A + Eicosapentaenoic aciddetails