Hmdb loader

Showing metabocard for (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA (HMDB0060308)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:51:53 UTC
Update Date2022-03-07 03:17:43 UTC
HMDB IDHMDB0060308
Secondary Accession Numbers
  • HMDB60308
Metabolite Identification
Common Name(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA
Description(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA, also known as (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-coenzyme A, 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 (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA is a strong basic compound (based on its pKa).
Structure
Data?1563866041
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060308 ((2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA)


  Mrv0541 05161317512D          

 73 75  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0060308 ((2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA)

HMDB0060308
     RDKit          3D
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA
143145  0  0  0  0  0  0  0  0999 V2000
   20.0767    1.0619    2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    0.9977    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    1.9315    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5092    1.9475    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0180    0.5305   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3083    0.4406   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060308 ((2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA)


  Mrv0541 05161317512D          

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 39 68  1  1  0  0  0
 70 58  1  0  0  0  0
 70 59  1  0  0  0  0
 70 60  2  0  0  0  0
 70 68  1  0  0  0  0
 71 61  1  0  0  0  0
 71 62  2  0  0  0  0
 71 65  1  0  0  0  0
 71 69  1  0  0  0  0
 72 63  1  0  0  0  0
 72 64  2  0  0  0  0
 72 66  1  0  0  0  0
 72 69  1  0  0  0  0
 73 29  1  0  0  0  0
 73 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060308

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1

> <INCHI_KEY>
UYOKHWFEUAJFMG-UIYHDVLFSA-N

> <FORMULA>
C45H70N7O17P3S

> <MOLECULAR_WEIGHT>
1106.06

> <EXACT_MASS>
1105.376174075

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
110.30886349002344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
1.8863559121427393

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9024915107036313

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206451852882912

> <JCHEM_PKA_STRONGEST_BASIC>
4.932844669274376

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
281.1756000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060308 ((2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA)

HMDB0060308
     RDKit          3D
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA
143145  0  0  0  0  0  0  0  0999 V2000
   20.0767    1.0619    2.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    0.9977    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    1.9315    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5092    1.9475    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0180    0.5305   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3083    0.4406   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0619    0.0714   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1906   -0.2988   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    0.5401   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    0.0595   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5432   -1.3936   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941   -1.6926   -2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7852   -2.3608   -2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993   -2.9214   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -2.5855   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -1.7467   -1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   -0.8587   -2.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    0.5638   -2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    1.1716   -3.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.5665   -4.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873    0.6157   -4.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.1589   -3.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -0.2616   -2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8026   -0.7160   -2.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -1.1678    0.2119 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -0.4643    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -0.8116    2.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -0.3388    3.1772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    0.3867    2.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.9566    1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    0.6766    4.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -0.2012    3.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -0.1608    2.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -0.1126    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    0.5412    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -0.6958    1.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5916   -1.6309    0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388    0.3818    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869    1.3507    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    1.1496    3.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9323   -0.2460    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857    0.7496    1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4408    0.1116    1.5640 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.4899    1.1666    1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0934   -1.5456    0.1916 P   0  0  0  0  0  5  0  0  0  0  0  0
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  -14.7686    0.5645   -1.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7747    0.5555   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.5375   -0.2569   -3.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.1235   -0.1584   -2.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8542    0.0663   -2.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8910   -0.1832    0.4033 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.1778   -0.4152    0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9272    0.1476    1.5209 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.5914    0.8225    2.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2650   -1.6830    3.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8340    1.8628    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0721   -0.0746    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5277    1.6001    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6734    2.6699    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2225    2.2667   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5695    0.0336    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9861   -0.0808   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8348    0.6965   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    0.0259   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0096   -1.3361   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    0.0682    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4974   -1.9200   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9800   -1.8337    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   -1.3210   -2.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
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 29 30  2  3
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 48 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 60 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 55 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 70 73  1  0
 68 53  1  0
 65 56  1  0
 65 59  1  0
  1 74  1  0
  1 75  1  0
  1 76  1  0
  2 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  5 83  1  0
  5 84  1  0
  6 85  1  0
  7 86  1  0
  8 87  1  0
  8 88  1  0
  9 89  1  0
 10 90  1  0
 11 91  1  0
 11 92  1  0
 12 93  1  0
 13 94  1  0
 14 95  1  0
 14 96  1  0
 15 97  1  0
 16 98  1  0
 17 99  1  0
 17100  1  0
 18101  1  0
 19102  1  0
 20103  1  0
 20104  1  0
 21105  1  0
 21106  1  0
 22107  1  0
 23108  1  0
 27109  1  0
 27110  1  0
 28111  1  0
 28112  1  0
 31113  1  0
 32114  1  0
 32115  1  0
 33116  1  0
 33117  1  0
 36118  1  0
 37119  1  1
 38120  1  0
 40121  1  0
 40122  1  0
 40123  1  0
 41124  1  0
 41125  1  0
 41126  1  0
 42127  1  0
 42128  1  0
 46129  1  0
 50130  1  0
 52131  1  0
 52132  1  0
 53133  1  1
 55134  1  6
 57135  1  0
 61136  1  0
 61137  1  0
 63138  1  0
 66139  1  6
 67140  1  0
 68141  1  1
 72142  1  0
 73143  1  0
M  END
Download

PDB for HMDB0060308 ((2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0     -18.114  20.492   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -29.347  -1.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -30.887   1.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.780  21.262   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.447  20.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.113  21.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.779  20.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.446  21.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.112  20.492   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.112  18.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.778  18.182   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.778  16.642   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.112  15.872   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.112  14.332   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.446  13.562   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.779  14.332   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.779  15.872   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.113  16.642   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.447  15.872   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.780  16.642   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.114  15.872   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.114  14.332   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.448  13.562   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -19.448  12.022   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.781  11.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -26.116   5.092   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -27.450   4.322   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -24.782   8.942   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -23.449   9.712   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -32.784  -8.713   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -31.451  -1.068   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -39.932  -9.588   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -37.133 -13.846   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -33.554 -10.046   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -26.116   6.632   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -20.781   9.712   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -39.291 -12.600   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -34.073 -12.484   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -32.928 -11.453   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -28.783   0.472   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -40.756 -12.125   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -38.147 -11.570   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -28.783   2.012   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -35.406 -11.714   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -30.117  -0.298   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0     -41.900 -13.155   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0     -24.782   7.402   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -27.450   2.782   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -41.076 -10.618   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -38.467 -10.064   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -38.665 -14.007   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -36.813 -12.340   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0     -27.450   7.402   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -19.448   8.942   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -33.912 -14.015   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -27.450  -0.298   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -30.117   2.782   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -32.411 -13.714   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -30.470 -14.703   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -29.481 -12.762   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -31.451  -6.815   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -34.118  -5.275   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -34.118  -4.148   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -33.554  -2.044   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -33.554  -7.379   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -31.451  -2.608   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -35.086 -10.207   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -31.422 -11.773   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -32.014  -4.711   0.000  0.00  0.00           O+0
HETATM   70  P   UNK     0     -30.946 -13.238   0.000  0.00  0.00           P+0
HETATM   71  P   UNK     0     -32.784  -6.045   0.000  0.00  0.00           P+0
HETATM   72  P   UNK     0     -32.784  -3.378   0.000  0.00  0.00           P+0
HETATM   73  S   UNK     0     -22.115   8.942   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   45                                                            
CONECT    3   45                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   36                                                       
CONECT   26   27   35                                                       
CONECT   27   26   48                                                       
CONECT   28   29   47                                                       
CONECT   29   28   73                                                       
CONECT   30   34   65                                                       
CONECT   31   45   66                                                       
CONECT   32   49   50                                                       
CONECT   33   51   52                                                       
CONECT   34   30   39   67                                                  
CONECT   35   26   47   53                                                  
CONECT   36   25   54   73                                                  
CONECT   37   41   42   51                                                  
CONECT   38   39   44   55                                                  
CONECT   39   34   38   68                                                  
CONECT   40   43   45   56                                                  
CONECT   41   37   46   49                                                  
CONECT   42   37   50   52                                                  
CONECT   43   40   48   57                                                  
CONECT   44   38   52   67                                                  
CONECT   45    2    3   31   40                                             
CONECT   46   41                                                            
CONECT   47   28   35                                                       
CONECT   48   27   43                                                       
CONECT   49   32   41                                                       
CONECT   50   32   42                                                       
CONECT   51   33   37                                                       
CONECT   52   33   42   44                                                  
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   38                                                            
CONECT   56   40                                                            
CONECT   57   43                                                            
CONECT   58   70                                                            
CONECT   59   70                                                            
CONECT   60   70                                                            
CONECT   61   71                                                            
CONECT   62   71                                                            
CONECT   63   72                                                            
CONECT   64   72                                                            
CONECT   65   30   71                                                       
CONECT   66   31   72                                                       
CONECT   67   34   44                                                       
CONECT   68   39   70                                                       
CONECT   69   71   72                                                       
CONECT   70   58   59   60   68                                             
CONECT   71   61   62   65   69                                             
CONECT   72   63   64   66   69                                             
CONECT   73   29   36                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END
Download

3D PDB for HMDB0060308 ((2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA)

COMPND    HMDB0060308
HETATM    1  C1  UNL     1      20.077   1.062   2.819  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.399   0.998   1.448  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.231   1.931   1.463  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.509   1.947   0.140  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.018   0.531  -0.141  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.308   0.441  -1.427  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.062   0.071  -1.547  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.191  -0.299  -0.424  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.944   0.540  -0.407  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.736   0.059  -0.561  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.543  -1.394  -0.771  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.894  -1.693  -2.071  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.785  -2.361  -2.229  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.999  -2.921  -1.170  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.605  -2.586  -0.964  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.813  -1.747  -1.575  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.168  -0.859  -2.693  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.764   0.564  -2.378  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.925   1.172  -3.194  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.359   0.566  -4.370  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.887   0.616  -4.505  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.966   0.159  -3.516  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.113  -0.262  -2.287  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.969  -0.687  -1.492  1.00  0.00           C  
HETATM   25  O1  UNL     1       0.803  -0.716  -2.031  1.00  0.00           O  
HETATM   26  S1  UNL     1       2.049  -1.168   0.212  1.00  0.00           S  
HETATM   27  C25 UNL     1       3.521  -0.464   0.969  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.595  -0.812   2.424  1.00  0.00           C  
HETATM   29  N1  UNL     1       2.520  -0.339   3.177  1.00  0.00           N  
HETATM   30  C27 UNL     1       1.545   0.387   2.947  1.00  0.00           C  
HETATM   31  O2  UNL     1       1.286   0.957   1.722  1.00  0.00           O  
HETATM   32  C28 UNL     1       0.577   0.677   4.043  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.666  -0.201   3.973  1.00  0.00           C  
HETATM   34  N2  UNL     1      -1.450  -0.161   2.891  1.00  0.00           N  
HETATM   35  C30 UNL     1      -2.134  -0.113   1.911  1.00  0.00           C  
HETATM   36  O3  UNL     1      -1.650   0.541   0.743  1.00  0.00           O  
HETATM   37  C31 UNL     1      -3.514  -0.696   1.767  1.00  0.00           C  
HETATM   38  O4  UNL     1      -3.592  -1.631   0.765  1.00  0.00           O  
HETATM   39  C32 UNL     1      -4.539   0.382   1.729  1.00  0.00           C  
HETATM   40  C33 UNL     1      -4.387   1.351   0.594  1.00  0.00           C  
HETATM   41  C34 UNL     1      -4.433   1.150   3.050  1.00  0.00           C  
HETATM   42  C35 UNL     1      -5.932  -0.246   1.650  1.00  0.00           C  
HETATM   43  O5  UNL     1      -6.886   0.750   1.623  1.00  0.00           O  
HETATM   44  P1  UNL     1      -8.441   0.112   1.564  1.00  0.00           P  
HETATM   45  O6  UNL     1      -9.490   1.167   1.820  1.00  0.00           O  
HETATM   46  O7  UNL     1      -8.572  -1.039   2.806  1.00  0.00           O  
HETATM   47  O8  UNL     1      -8.647  -0.669   0.081  1.00  0.00           O  
HETATM   48  P2  UNL     1     -10.093  -1.546   0.192  1.00  0.00           P  
HETATM   49  O9  UNL     1      -9.790  -2.792   0.990  1.00  0.00           O  
HETATM   50  O10 UNL     1     -10.719  -1.913  -1.335  1.00  0.00           O  
HETATM   51  O11 UNL     1     -11.181  -0.562   1.076  1.00  0.00           O  
HETATM   52  C36 UNL     1     -11.923   0.138   0.136  1.00  0.00           C  
HETATM   53  C37 UNL     1     -12.944   1.048   0.786  1.00  0.00           C  
HETATM   54  O12 UNL     1     -13.675   1.730  -0.151  1.00  0.00           O  
HETATM   55  C38 UNL     1     -14.779   1.003  -0.503  1.00  0.00           C  
HETATM   56  N3  UNL     1     -14.769   0.565  -1.885  1.00  0.00           N  
HETATM   57  C39 UNL     1     -13.775   0.556  -2.782  1.00  0.00           C  
HETATM   58  N4  UNL     1     -14.248   0.054  -3.947  1.00  0.00           N  
HETATM   59  C40 UNL     1     -15.537  -0.257  -3.797  1.00  0.00           C  
HETATM   60  C41 UNL     1     -16.464  -0.794  -4.681  1.00  0.00           C  
HETATM   61  N5  UNL     1     -16.168  -1.134  -6.016  1.00  0.00           N  
HETATM   62  N6  UNL     1     -17.701  -0.981  -4.193  1.00  0.00           N  
HETATM   63  C42 UNL     1     -18.057  -0.680  -2.939  1.00  0.00           C  
HETATM   64  N7  UNL     1     -17.123  -0.158  -2.110  1.00  0.00           N  
HETATM   65  C43 UNL     1     -15.854   0.066  -2.504  1.00  0.00           C  
HETATM   66  C44 UNL     1     -14.891  -0.183   0.403  1.00  0.00           C  
HETATM   67  O13 UNL     1     -16.178  -0.415   0.837  1.00  0.00           O  
HETATM   68  C45 UNL     1     -13.927   0.148   1.521  1.00  0.00           C  
HETATM   69  O14 UNL     1     -14.591   0.823   2.522  1.00  0.00           O  
HETATM   70  P3  UNL     1     -14.386  -0.005   3.972  1.00  0.00           P  
HETATM   71  O15 UNL     1     -13.094   0.469   4.583  1.00  0.00           O  
HETATM   72  O16 UNL     1     -15.668   0.322   5.025  1.00  0.00           O  
HETATM   73  O17 UNL     1     -14.265  -1.683   3.702  1.00  0.00           O  
HETATM   74  H1  UNL     1      20.653   0.121   3.017  1.00  0.00           H  
HETATM   75  H2  UNL     1      20.834   1.863   2.767  1.00  0.00           H  
HETATM   76  H3  UNL     1      19.347   1.209   3.622  1.00  0.00           H  
HETATM   77  H4  UNL     1      19.072  -0.075   1.341  1.00  0.00           H  
HETATM   78  H5  UNL     1      20.140   1.262   0.683  1.00  0.00           H  
HETATM   79  H6  UNL     1      17.528   1.600   2.274  1.00  0.00           H  
HETATM   80  H7  UNL     1      18.635   2.949   1.723  1.00  0.00           H  
HETATM   81  H8  UNL     1      16.673   2.670   0.150  1.00  0.00           H  
HETATM   82  H9  UNL     1      18.222   2.267  -0.632  1.00  0.00           H  
HETATM   83  H10 UNL     1      16.569   0.034   0.701  1.00  0.00           H  
HETATM   84  H11 UNL     1      17.986  -0.081  -0.328  1.00  0.00           H  
HETATM   85  H12 UNL     1      16.835   0.696  -2.380  1.00  0.00           H  
HETATM   86  H13 UNL     1      14.599   0.026  -2.562  1.00  0.00           H  
HETATM   87  H14 UNL     1      14.010  -1.336  -0.256  1.00  0.00           H  
HETATM   88  H15 UNL     1      14.748   0.068   0.516  1.00  0.00           H  
HETATM   89  H16 UNL     1      13.027   1.620  -0.256  1.00  0.00           H  
HETATM   90  H17 UNL     1      10.856   0.722  -0.538  1.00  0.00           H  
HETATM   91  H18 UNL     1      12.497  -1.920  -0.767  1.00  0.00           H  
HETATM   92  H19 UNL     1      10.980  -1.834   0.103  1.00  0.00           H  
HETATM   93  H20 UNL     1      11.381  -1.321  -2.996  1.00  0.00           H  
HETATM   94  H21 UNL     1       9.429  -2.547  -3.278  1.00  0.00           H  
HETATM   95  H22 UNL     1       8.976  -4.079  -1.398  1.00  0.00           H  
HETATM   96  H23 UNL     1       9.508  -2.881  -0.153  1.00  0.00           H  
HETATM   97  H24 UNL     1       7.082  -3.147  -0.115  1.00  0.00           H  
HETATM   98  H25 UNL     1       5.752  -1.716  -1.214  1.00  0.00           H  
HETATM   99  H26 UNL     1       6.961  -1.213  -3.679  1.00  0.00           H  
HETATM  100  H27 UNL     1       8.315  -0.723  -2.682  1.00  0.00           H  
HETATM  101  H28 UNL     1       7.157   1.057  -1.513  1.00  0.00           H  
HETATM  102  H29 UNL     1       5.673   2.217  -2.912  1.00  0.00           H  
HETATM  103  H30 UNL     1       5.645  -0.501  -4.574  1.00  0.00           H  
HETATM  104  H31 UNL     1       5.757   1.162  -5.279  1.00  0.00           H  
HETATM  105  H32 UNL     1       3.592   0.214  -5.558  1.00  0.00           H  
HETATM  106  H33 UNL     1       3.654   1.744  -4.674  1.00  0.00           H  
HETATM  107  H34 UNL     1       1.881   0.154  -3.859  1.00  0.00           H  
HETATM  108  H35 UNL     1       4.082  -0.279  -1.863  1.00  0.00           H  
HETATM  109  H36 UNL     1       4.446  -0.753   0.431  1.00  0.00           H  
HETATM  110  H37 UNL     1       3.463   0.663   0.911  1.00  0.00           H  
HETATM  111  H38 UNL     1       4.605  -0.475   2.826  1.00  0.00           H  
HETATM  112  H39 UNL     1       3.630  -1.934   2.533  1.00  0.00           H  
HETATM  113  H40 UNL     1       0.679   1.754   1.558  1.00  0.00           H  
HETATM  114  H41 UNL     1       0.293   1.751   4.022  1.00  0.00           H  
HETATM  115  H42 UNL     1       1.080   0.500   5.001  1.00  0.00           H  
HETATM  116  H43 UNL     1      -1.174  -0.028   4.981  1.00  0.00           H  
HETATM  117  H44 UNL     1      -0.256  -1.258   4.131  1.00  0.00           H  
HETATM  118  H45 UNL     1      -1.595   1.545   0.726  1.00  0.00           H  
HETATM  119  H46 UNL     1      -3.686  -1.260   2.732  1.00  0.00           H  
HETATM  120  H47 UNL     1      -4.178  -1.419   0.011  1.00  0.00           H  
HETATM  121  H48 UNL     1      -3.885   0.917  -0.290  1.00  0.00           H  
HETATM  122  H49 UNL     1      -3.876   2.302   0.880  1.00  0.00           H  
HETATM  123  H50 UNL     1      -5.396   1.690   0.211  1.00  0.00           H  
HETATM  124  H51 UNL     1      -4.046   2.170   2.917  1.00  0.00           H  
HETATM  125  H52 UNL     1      -5.436   1.214   3.535  1.00  0.00           H  
HETATM  126  H53 UNL     1      -3.788   0.632   3.784  1.00  0.00           H  
HETATM  127  H54 UNL     1      -6.043  -0.844   0.730  1.00  0.00           H  
HETATM  128  H55 UNL     1      -6.060  -0.948   2.499  1.00  0.00           H  
HETATM  129  H56 UNL     1      -9.062  -0.687   3.580  1.00  0.00           H  
HETATM  130  H57 UNL     1     -10.760  -2.894  -1.473  1.00  0.00           H  
HETATM  131  H58 UNL     1     -12.371  -0.605  -0.533  1.00  0.00           H  
HETATM  132  H59 UNL     1     -11.269   0.816  -0.470  1.00  0.00           H  
HETATM  133  H60 UNL     1     -12.468   1.742   1.475  1.00  0.00           H  
HETATM  134  H61 UNL     1     -15.701   1.634  -0.377  1.00  0.00           H  
HETATM  135  H62 UNL     1     -12.777   0.904  -2.549  1.00  0.00           H  
HETATM  136  H63 UNL     1     -16.350  -0.464  -6.774  1.00  0.00           H  
HETATM  137  H64 UNL     1     -15.763  -2.057  -6.272  1.00  0.00           H  
HETATM  138  H65 UNL     1     -19.049  -0.827  -2.543  1.00  0.00           H  
HETATM  139  H66 UNL     1     -14.511  -1.107  -0.098  1.00  0.00           H  
HETATM  140  H67 UNL     1     -16.636   0.442   1.031  1.00  0.00           H  
HETATM  141  H68 UNL     1     -13.459  -0.752   1.916  1.00  0.00           H  
HETATM  142  H69 UNL     1     -16.504   0.121   4.518  1.00  0.00           H  
HETATM  143  H70 UNL     1     -15.179  -2.069   3.530  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7    7   85
CONECT    7    8   86
CONECT    8    9   87   88
CONECT    9   10   10   89
CONECT   10   11   90
CONECT   11   12   91   92
CONECT   12   13   13   93
CONECT   13   14   94
CONECT   14   15   95   96
CONECT   15   16   16   97
CONECT   16   17   98
CONECT   17   18   99  100
CONECT   18   19   19  101
CONECT   19   20  102
CONECT   20   21  103  104
CONECT   21   22  105  106
CONECT   22   23   23  107
CONECT   23   24  108
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  109  110
CONECT   28   29  111  112
CONECT   29   30   30
CONECT   30   31   32
CONECT   31  113
CONECT   32   33  114  115
CONECT   33   34  116  117
CONECT   34   35   35
CONECT   35   36   37
CONECT   36  118
CONECT   37   38   39  119
CONECT   38  120
CONECT   39   40   41   42
CONECT   40  121  122  123
CONECT   41  124  125  126
CONECT   42   43  127  128
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  129
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  130
CONECT   51   52
CONECT   52   53  131  132
CONECT   53   54   68  133
CONECT   54   55
CONECT   55   56   66  134
CONECT   56   57   65
CONECT   57   58   58  135
CONECT   58   59
CONECT   59   60   60   65
CONECT   60   61   62
CONECT   61  136  137
CONECT   62   63   63
CONECT   63   64  138
CONECT   64   65   65
CONECT   66   67   68  139
CONECT   67  140
CONECT   68   69  141
CONECT   69   70
CONECT   70   71   71   72   73
CONECT   72  142
CONECT   73  143
END
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SMILES for HMDB0060308 ((2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA)

CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12
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INCHI for HMDB0060308 ((2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA)

InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexaenoyl-coenzyme AChEBI
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosa-2,6,9,12,15,18-hexaenoyl-CoAKegg
Chemical FormulaC45H70N7O17P3S
Average Molecular Weight1106.06
Monoisotopic Molecular Weight1105.376174075
IUPAC Name(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C(O)CCN=C(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=C(N)N=CN=C12
InChI Identifier
InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1
InChI KeyUYOKHWFEUAJFMG-UIYHDVLFSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentVery 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
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 Solubility0.045 g/LALOGPS
logP4.51ALOGPS
logP1.89ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area370.61 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity281.18 m³·mol⁻¹ChemAxon
Polarizability110.31 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-2H]-327.16530932474
DeepCCS[M+Na]+301.34830932474
AllCCS[M+H]+316.432859911
AllCCS[M+H-H2O]+316.832859911
AllCCS[M+NH4]+316.032859911
AllCCS[M+Na]+315.832859911
AllCCS[M-H]-331.832859911
AllCCS[M+Na-2H]-337.932859911
AllCCS[M+HCOO]-344.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.4.55 minutes32390414
Predicted by Siyang on May 30, 202220.7959 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.55 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3731.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid149.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid224.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid298.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid936.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid729.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)627.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1729.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid933.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1331.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid621.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid468.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate361.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA88.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA 10V, Positive-QTOFsplash10-000i-3901810200-3c37786f8ee1a4742c602017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA 20V, Positive-QTOFsplash10-000i-2901820000-cc49f87b8c3abcc7a8b32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA 40V, Positive-QTOFsplash10-000i-2900400000-28be101d915bef57a7bb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA 10V, Negative-QTOFsplash10-0019-5904241500-3be36049f333e2a29ea22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA 20V, Negative-QTOFsplash10-001r-4902120100-56e7e4a6d78a6d11c8662017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA 40V, Negative-QTOFsplash10-057i-5900100000-e1f3880e1bb45e43867d2017-10-06Wishart 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 IDC16387
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71448921
PDB IDNot Available
ChEBI ID76447
Food Biomarker OntologyNot Available
VMH IDNot Available
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 ]
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Enzymes

Enzyme Details
1. Peroxisomal acyl-coenzyme A oxidase 1
General function:
Involved in acyl-CoA dehydrogenase activity
Specific function:
Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:
ACOX1
Uniprot ID:
Q15067
Molecular weight:
70135.205
Reactions
Tetracosapentaenoyl coenzyme A, n-6 + FAD → (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA + FADHdetails
Enzyme Details
2. Peroxisomal acyl-coenzyme A oxidase 3
General function:
Involved in oxidoreductase activity, acting on the CH-CH group of donors
Specific function:
Oxidizes the CoA-esters of 2-methyl-branched fatty acids (By similarity).
Gene Name:
ACOX3
Uniprot ID:
O15254
Molecular weight:
69574.075
Reactions
Tetracosapentaenoyl coenzyme A, n-6 + FAD → (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA + FADHdetails
Enzyme Details
3. Trifunctional enzyme subunit alpha, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Bifunctional subunit.
Gene Name:
HADHA
Uniprot ID:
P40939
Molecular weight:
82998.97
Reactions
(6Z,9Z,12Z,15Z,18Z)-3-Hydroxytetracosapenta-6,9,12,15,18-enoyl-CoA → (2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexa-2,6,9,12,15,18-enoyl-CoA + Waterdetails