NP-MRD: Showing NP-Card for trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA (NP0087475)

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Record Information

Version

2.0

Created at

2022-05-11 16:50:42 UTC

Updated at

2022-05-11 16:50:42 UTC

NP-MRD ID

NP0087475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA

Description

Trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA 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. Trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921262D          

 78 80  0  0  1  0            999 V2000
    5.8617    9.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5383   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8883   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    9.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    9.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0051    9.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196    9.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   10.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341   10.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341   11.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   11.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   12.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0051   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906   12.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8617   12.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5749   14.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9975   14.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0280    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4643    7.2914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7133   13.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5330    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843   14.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1142    5.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2743    6.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9394    5.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7999    6.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409   15.2959    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   -9.5547   10.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7297    9.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2527   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6027   11.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    9.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6574    7.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963    9.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   10.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832    9.9779    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    9.9334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277   11.1709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  4  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  4  0  0  0
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 12 13  1  4  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  4  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
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 20 19  1  0  0  0  0
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 21 22  1  4  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 34 30  1  6  0  0  0
 35 26  1  0  0  0  0
 25 36  1  4  0  0  0
 39 34  1  0  0  0  0
 39 38  1  0  0  0  0
 41 37  2  0  0  0  0
 42 37  1  0  0  0  0
 43 40  1  0  0  0  0
 44 38  1  0  0  0  0
 45  2  1  0  0  0  0
 45  3  1  0  0  0  0
 45 31  1  0  0  0  0
 45 40  1  0  0  0  0
 46 41  1  0  0  0  0
 47 28  1  4  0  0  0
 47 35  2  0  0  0  0
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 50 42  2  0  0  0  0
 51 33  2  0  0  0  0
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 52 33  1  0  0  0  0
 52 42  1  0  0  0  0
 44 52  1  6  0  0  0
 53 35  1  0  0  0  0
 54 36  2  0  0  0  0
 38 55  1  6  0  0  0
 56 40  1  0  0  0  0
 57 43  1  0  0  0  0
 65 30  1  0  0  0  0
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 67 34  1  0  0  0  0
 67 44  1  0  0  0  0
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 70 58  1  0  0  0  0
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 72 69  1  0  0  0  0
 73 29  1  0  0  0  0
 73 36  1  0  0  0  0
 34 74  1  1  0  0  0
 38 75  1  1  0  0  0
 39 76  1  1  0  0  0
 77 40  1  0  0  0  0
 44 78  1  1  0  0  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END

     RDKit          3D

137139  0  0  0  0  0  0  0  0999 V2000
   18.9790   -1.2133    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1289   -2.6860    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2364   -3.5364   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1718   -2.0771   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6703    0.1891   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1002    1.2356   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9634    0.1199    2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5248    0.3769    2.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7244   -0.8217    2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5328    0.5243   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052    1.7814   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    2.3444   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    2.9968    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    3.7093    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    3.9780   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1306   -1.1268   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -2.2010    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932   -0.6027    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262   -1.5894    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3371   -1.0442    0.2407 P   0  0  2  0  0  5  0  0  0  0  0  0
   -8.9601   -0.8144   -1.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3653    0.4304    1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1708   -2.1738    1.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.0696   -3.2495    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5645   -2.0480    0.8966 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1470    1.2234   -0.7996 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2035    0.3061   -1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7026    2.0334    0.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3822    2.3930    0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2941    4.0938    0.4095 P   0  0  2  0  0  5  0  0  0  0  0  0
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   -9.8420    4.6485    1.0230 O   0  0  0  0  0  1  0  0  0  0  0  0
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   19.7344   -0.7648    1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37115  1  6
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 20101  1  0
 20102  1  0
 19100  1  0
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 12 91  1  0
 11 89  1  0
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 10 88  1  0
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  8 86  1  0
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  6 83  1  0
  5 81  1  0
  5 82  1  0
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  3 79  1  0
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  2 78  1  0
  1 74  1  0
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  1 76  1  0
 40117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
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 46125  1  0
 50126  1  0
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 52128  1  0
 53129  1  1
 55130  1  1
 57131  1  0
 61132  1  0
 61133  1  0
 63134  1  0
 66135  1  6
 67136  1  0
 68137  1  1
M  CHG  4  31  -1  36  -1  72  -1  73  -1
M  END


  Mrv1652305221921262D          

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 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
 34 74  1  1  0  0  0
 38 75  1  1  0  0  0
 39 76  1  1  0  0  0
 77 40  1  0  0  0  0
 44 78  1  1  0  0  0
M  CHG  4  53  -1  57  -1  58  -1  59  -1
M  END
> <DATABASE_ID>
NP0087475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(O)(C([O-])=NCCC([O-])=NCCSC(=O)C=CCCC=CCC=CCC=CCC=CCC=CCC=CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@]1([H])O[C@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H68N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,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)/p-4/t34-,38+,39+,40?,44-/m0/s1

> <INCHI_KEY>
NVOWZIBKQIWTDG-XMLSFASZSA-J

> <FORMULA>
C45H64N7O17P3S

> <MOLECULAR_WEIGHT>
1100.013

> <EXACT_MASS>
1099.329223883

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
107.9542621939047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2S,3S,4R,5S)-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-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanecarboximidate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
2.4767051697518534

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8862691027916263

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191405760532433

> <JCHEM_PKA_STRONGEST_BASIC>
6.418199443411635

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
301.1493999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[(2S,3S,4R,5S)-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-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      10.942  17.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.938  24.702   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.858  24.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.276  17.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.609  17.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.943  17.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.277  17.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.277  19.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.610  20.082   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.610  21.622   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.277  22.392   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.277  23.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.943  24.702   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.609  23.932   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.276  24.702   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.942  23.932   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.608  24.702   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.608  26.242   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.274  27.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.941  26.242   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.607  27.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.273  26.242   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.940  27.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.606  26.242   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.272  27.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.063  26.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.397  27.012   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.062  27.012   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.729  26.242   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.399  16.232   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.398  23.162   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.186  12.162   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.256  10.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.733  15.462   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.730  27.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.061  26.242   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -23.694  10.352   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -22.170  14.944   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -21.140  16.089   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.398  26.242   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -25.101   9.726   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -23.533  11.883   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.064  27.012   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -21.400  13.611   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.398  24.702   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0     -25.262   8.194   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -6.396  26.242   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -11.731  26.242   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -26.347  10.631   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -24.779  12.789   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -22.287   9.726   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -22.026  12.204   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0      -7.730  28.552   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0      -1.061  24.702   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -23.702  15.105   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -15.732  27.012   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -13.064  28.552   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0     -19.285  17.481   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0     -21.346  19.770   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0     -19.171  19.656   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -17.835  19.876   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -16.295  17.209   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -17.272  20.852   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -14.192  20.852   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -18.399  17.772   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -15.732  22.392   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -19.894  13.931   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -21.460  17.595   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -15.732  19.312   0.000  0.00  0.00           O+0
HETATM   70  P   UNK     0     -20.315  18.625   0.000  0.00  0.00           P+0
HETATM   71  P   UNK     0     -17.065  18.542   0.000  0.00  0.00           P+0
HETATM   72  P   UNK     0     -15.732  20.852   0.000  0.00  0.00           P+0
HETATM   73  S   UNK     0      -2.395  27.012   0.000  0.00  0.00           S+0
HETATM   74  H   UNK     0     -19.813  17.000   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0     -22.722  16.382   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0     -20.819  14.582   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -13.064  25.472   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0     -22.938  13.530   0.000  0.00  0.00           H+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   74                                             
CONECT   35   26   47   53                                                  
CONECT   36   25   54   73                                                  
CONECT   37   41   42   51                                                  
CONECT   38   39   44   55   75                                             
CONECT   39   34   38   68   76                                             
CONECT   40   43   45   56   77                                             
CONECT   41   37   46   49                                                  
CONECT   42   37   50   52                                                  
CONECT   43   40   48   57                                                  
CONECT   44   38   52   67   78                                             
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                                                       
CONECT   74   34                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   44                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₄N₇O₁₇P₃S

Average Mass

1100.0130 Da

Monoisotopic Mass

1099.32922 Da

IUPAC Name

4-({[({[(2S,3S,4R,5S)-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-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanecarboximidate

Traditional Name

4-[({[(2S,3S,4R,5S)-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-(tetracosa-2,6,9,12,15,18,21-heptaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]C(O)(C([O-])=NCCC([O-])=NCCSC(=O)C=CCCC=CCC=CCC=CCC=CCC=CCC=CCC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@]1([H])O[C@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C45H68N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,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)/p-4/t34-,38+,39+,40?,44-/m0/s1

InChI Key

NVOWZIBKQIWTDG-XMLSFASZSA-J

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Very long-chain 2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.12	ALOGPS
logP	2.48	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	381.93 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	301.15 m³·mol⁻¹	ChemAxon
Polarizability	107.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023865

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA (NP0087475)

MOL for NP0087475 (trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA)

3D MOL for NP0087475 (trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA)

3D SDF for NP0087475 (trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA)

3D-SDF for NP0087475 (trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA)

PDB for NP0087475 (trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA)

3D PDB for NP0087475 (trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA)

SMILES for NP0087475 (trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA)

INCHI for NP0087475 (trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA)

Structure for NP0087475 (trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA)

3D Structure for NP0087475 (trans-2-all-cis-6,9,12,15,18,21-Tetracosaheptaenoyl-CoA)