NP-MRD: Showing NP-Card for Arachidonyl-CoA (NP0087536)

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Record Information

Version

2.0

Created at

2022-05-11 16:52:25 UTC

Updated at

2022-05-11 16:52:25 UTC

NP-MRD ID

NP0087536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arachidonyl-CoA

Description

5Z,8Z,11Z,14Z-Eicosatetraenonyl-CoA 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. 5Z,8Z,11Z,14Z-Eicosatetraenonyl-CoA is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921022D          

 74 76  0  0  1  0            999 V2000
   -5.9226   11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2081   11.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7792   11.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   11.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   11.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   12.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   12.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   13.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   14.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   15.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   15.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   16.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   16.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   23.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668   19.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6815   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0410   26.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   23.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7945   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3467   26.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   23.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9784   23.3416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3668   17.9021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1003   26.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2604   25.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179   24.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7678   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279   25.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930   26.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   25.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3509   23.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   17.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848   22.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888   21.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   21.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   21.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3832   22.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   22.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   19.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3109   24.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499   22.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   21.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   21.9826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   22.0271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   20.7896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   17.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2679   22.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   23.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068   24.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   18.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   24.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  4  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 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
 18 19  1  4  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 30 26  1  1  0  0  0
 31 22  1  0  0  0  0
 32 21  1  0  0  0  0
 35 30  1  0  0  0  0
 35 34  1  0  0  0  0
 37 33  2  0  0  0  0
 38 33  1  0  0  0  0
 39 36  1  0  0  0  0
 40 34  1  0  0  0  0
 41  2  1  0  0  0  0
 41  3  1  0  0  0  0
 41 27  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 24  1  4  0  0  0
 43 31  2  0  0  0  0
 44 23  1  4  0  0  0
 44 39  2  0  0  0  0
 45 28  2  0  0  0  0
 45 37  1  0  0  0  0
 46 28  1  0  0  0  0
 46 38  2  0  0  0  0
 47 29  2  0  0  0  0
 47 33  1  0  0  0  0
 48 29  1  0  0  0  0
 48 38  1  0  0  0  0
 40 48  1  1  0  0  0
 49 31  1  0  0  0  0
 50 32  2  0  0  0  0
 51 34  1  0  0  0  0
 36 52  1  6  0  0  0
 53 39  1  0  0  0  0
 61 26  1  0  0  0  0
 62 27  1  0  0  0  0
 63 30  1  0  0  0  0
 63 40  1  0  0  0  0
 35 64  1  6  0  0  0
 66 54  1  0  0  0  0
 66 55  1  0  0  0  0
 66 56  2  0  0  0  0
 66 64  1  0  0  0  0
 67 57  1  0  0  0  0
 67 58  2  0  0  0  0
 67 61  1  0  0  0  0
 67 65  1  0  0  0  0
 68 59  1  0  0  0  0
 68 60  2  0  0  0  0
 68 62  1  0  0  0  0
 68 65  1  0  0  0  0
 69 25  1  0  0  0  0
 69 32  1  0  0  0  0
 30 70  1  6  0  0  0
 71 34  1  0  0  0  0
 35 72  1  6  0  0  0
 36 73  1  6  0  0  0
 40 74  1  6  0  0  0
M  END

     RDKit          3D

135137  0  0  0  0  0  0  0  0999 V2000
    0.4711   -1.9628    1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -1.7809    0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -1.6673    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813   -2.9192    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -2.8649    2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -2.7131    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878   -3.5431    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7473   -4.8176    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585   -5.9813    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524   -6.7993    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886   -7.9724   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9937   -7.9182   -1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432   -7.8095   -2.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -7.7544   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762   -6.4352   -3.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -5.5247   -3.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -4.2379   -3.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -3.9545   -4.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -3.8919   -3.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -3.5859   -3.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -4.4551   -3.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449   -1.8613   -3.4929 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982   -1.6331   -3.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -2.1060   -2.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -1.3869   -1.4696 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -0.7607   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -0.7555   -1.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2262    5.3262   -3.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0965    5.3392   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9620    4.6149    1.7475 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3975   -1.6139    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886   -3.7804    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7521   -1.9159    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4248   -1.7734    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7917   -4.8376    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305221921022D          

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M  END
> <DATABASE_ID>
NP0087536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CCCC=CCC=CCC=CCC=CCCCCC)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/C41H66N7O17P3S/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/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,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)/t30-,34?,35+,36+,40-/m1/s1

> <INCHI_KEY>
JDEPVTUUCBFJIW-OPBWFHODSA-N

> <FORMULA>
C41H66N7O17P3S

> <MOLECULAR_WEIGHT>
1053.986

> <EXACT_MASS>
1053.344873947

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
103.5397350287537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosa-5,8,11,14-tetraenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
1.1916170901657026

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8865227230395245

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191643695579547

> <JCHEM_PKA_STRONGEST_BASIC>
6.42245524396497

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
260.56170000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-(2-{[2-(icosa-5,8,11,14-tetraenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid

> <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     -11.056  21.097   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.158  34.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.078  34.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.722  21.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.388  21.097   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.055  21.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.721  21.097   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.387  21.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.053  21.097   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.720  21.867   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.720  23.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.386  24.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.386  25.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.720  26.487   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.720  28.027   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.053  28.797   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.053  30.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.720  31.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.720  32.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.386  33.417   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.948  32.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.283  33.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.617  32.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.282  32.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.949  33.417   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.619  43.427   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.618  36.497   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.406  47.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.476  48.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.953  44.197   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.950  32.647   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.281  33.417   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.914  49.308   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.390  44.715   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.360  43.571   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.618  33.417   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.321  49.934   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.753  47.776   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.284  32.647   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.620  46.049   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.618  34.957   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      26.482  51.466   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       7.616  33.417   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      12.951  33.417   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      27.567  49.029   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      25.999  46.871   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      23.507  49.934   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      23.246  47.456   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0       8.950  31.107   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.281  34.957   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.922  44.554   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.952  32.647   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.284  31.107   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.505  42.179   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      22.566  39.890   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      20.391  40.004   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      19.055  39.784   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      17.515  42.451   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      18.492  38.807   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      15.412  38.807   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.619  41.887   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      16.952  37.267   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      21.114  45.729   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      22.680  42.065   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.952  40.347   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0      21.535  41.034   0.000  0.00  0.00           P+0
HETATM   67  P   UNK     0      18.285  41.117   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0      16.952  38.807   0.000  0.00  0.00           P+0
HETATM   69  S   UNK     0       3.615  32.647   0.000  0.00  0.00           S+0
HETATM   70  H   UNK     0      21.033  42.659   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      23.942  43.278   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      22.039  45.077   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      14.284  34.187   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      24.158  46.130   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   41                                                            
CONECT    3   41                                                            
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   32                                                       
CONECT   22   23   31                                                       
CONECT   23   22   44                                                       
CONECT   24   25   43                                                       
CONECT   25   24   69                                                       
CONECT   26   30   61                                                       
CONECT   27   41   62                                                       
CONECT   28   45   46                                                       
CONECT   29   47   48                                                       
CONECT   30   26   35   63   70                                             
CONECT   31   22   43   49                                                  
CONECT   32   21   50   69                                                  
CONECT   33   37   38   47                                                  
CONECT   34   35   40   51   71                                             
CONECT   35   30   34   64   72                                             
CONECT   36   39   41   52   73                                             
CONECT   37   33   42   45                                                  
CONECT   38   33   46   48                                                  
CONECT   39   36   44   53                                                  
CONECT   40   34   48   63   74                                             
CONECT   41    2    3   27   36                                             
CONECT   42   37                                                            
CONECT   43   24   31                                                       
CONECT   44   23   39                                                       
CONECT   45   28   37                                                       
CONECT   46   28   38                                                       
CONECT   47   29   33                                                       
CONECT   48   29   38   40                                                  
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   34                                                            
CONECT   52   36                                                            
CONECT   53   39                                                            
CONECT   54   66                                                            
CONECT   55   66                                                            
CONECT   56   66                                                            
CONECT   57   67                                                            
CONECT   58   67                                                            
CONECT   59   68                                                            
CONECT   60   68                                                            
CONECT   61   26   67                                                       
CONECT   62   27   68                                                       
CONECT   63   30   40                                                       
CONECT   64   35   66                                                       
CONECT   65   67   68                                                       
CONECT   66   54   55   56   64                                             
CONECT   67   57   58   61   65                                             
CONECT   68   59   60   62   65                                             
CONECT   69   25   32                                                       
CONECT   70   30                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₆N₇O₁₇P₃S

Average Mass

1053.9860 Da

Monoisotopic Mass

1053.34487 Da

IUPAC Name

(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icosa-5,8,11,14-tetraenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid

Traditional Name

(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-(2-{[2-(icosa-5,8,11,14-tetraenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(O)=NCCC(O)=NCCSC(=O)CCCC=CCC=CCC=CCC=CCCCCC)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/C41H66N7O17P3S/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/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,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)/t30-,34?,35+,36+,40-/m1/s1

InChI Key

JDEPVTUUCBFJIW-OPBWFHODSA-N

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 long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 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
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
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
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	3.64	ALOGPS
logP	1.19	ChemAxon
logS	-3.9	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	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	260.56 m³·mol⁻¹	ChemAxon
Polarizability	103.54 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

FDB023270

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 Arachidonyl-CoA (NP0087536)

MOL for NP0087536 (Arachidonyl-CoA)

3D MOL for NP0087536 (Arachidonyl-CoA)

3D SDF for NP0087536 (Arachidonyl-CoA)

3D-SDF for NP0087536 (Arachidonyl-CoA)

PDB for NP0087536 (Arachidonyl-CoA)

3D PDB for NP0087536 (Arachidonyl-CoA)

SMILES for NP0087536 (Arachidonyl-CoA)

INCHI for NP0087536 (Arachidonyl-CoA)

Structure for NP0087536 (Arachidonyl-CoA)

3D Structure for NP0087536 (Arachidonyl-CoA)