NP-MRD: Showing NP-Card for 4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid (NP0200774)

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Record Information

Version

2.0

Created at

2022-09-04 19:41:16 UTC

Updated at

2022-09-04 19:41:16 UTC

NP-MRD ID

NP0200774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

Description

Butyryl-CoA, also known as butanoyl-CoA, belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated. Butyryl-CoA is a strong basic compound (based on its pKa). Butyryl-CoA exists in all eukaryotes, ranging from yeast to humans. 4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid is found in Streptomyces cinnamonensis. 4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid was first documented in 2003 (PMID: 14707514). In humans, butyryl-CoA is involved in the metabolic disorder called the 2-methyl-3-hydroxybutyryl-coa dehydrogenase deficiency pathway.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231218552D          

 53 55  0  0  0  0            999 V2000
  -17.0401    4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3007    4.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6141    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6669    3.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8747    4.4554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1881    3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4487    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7621    3.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0227    4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9699    5.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3361    3.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5967    4.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9101    3.7236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1707    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1178    4.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4841    3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8398    4.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6106    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0406    3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9261    1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1163    3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1876    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9123    5.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9109    4.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    4.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7267    4.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 39 42  2  0  0  0  0
 34 43  1  0  0  0  0
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 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
  1 53  1  0  0  0  0
M  END

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
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    0.3016    0.7624    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 93  1  6
 52 94  1  0
 53 95  1  0
 37 87  1  0
 43 90  1  0
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 41 89  1  0
M  END


  Mrv0541 02231218552D          

 53 55  0  0  0  0            999 V2000
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  -15.6669    3.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3186    3.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2133    3.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    5.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    4.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    4.1810    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    4.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    3.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.6008    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    3.3675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    3.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222    4.7910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    5.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    5.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    4.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    4.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7267    4.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
  1 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)

> <INCHI_KEY>
CRFNGMNYKDXRTN-UHFFFAOYSA-N

> <FORMULA>
C25H42N7O17P3S

> <MOLECULAR_WEIGHT>
837.624

> <EXACT_MASS>
837.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
75.82269026173606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-5.830106357966354

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617852

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
181.43590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyryl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0     -31.808   7.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -30.428   8.488   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -29.146   7.634   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -29.245   6.097   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0     -27.766   8.317   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0     -26.484   7.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -25.104   8.146   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -23.823   7.292   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -22.442   7.975   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -22.344   9.512   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -21.161   7.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.781   7.805   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -18.499   6.951   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -17.119   7.634   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -17.020   9.171   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -15.837   6.780   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -15.936   5.243   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -14.457   7.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.774   6.083   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.140   8.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.076   8.146   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.795   7.292   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0     -10.415   7.975   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -9.731   6.595   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -11.098   9.356   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.034   8.658   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      -7.753   7.805   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      -8.606   6.523   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.899   9.086   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.471   6.951   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.091   7.634   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.809   6.780   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.365   7.315   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.410   6.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.264   4.825   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.729   3.381   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.747   5.241   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.955   4.286   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0      -6.386   4.855   0.000  0.00  0.00           P+0
HETATM   40  O   UNK     0      -5.817   6.286   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.954   3.424   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.817   5.423   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       0.129   6.170   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       1.084   4.961   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       2.528   5.496   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.465   7.035   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.983   7.451   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       0.601   8.943   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       1.703  10.019   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       3.186   9.603   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       3.567   8.111   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       5.050   7.695   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0     -33.090   8.658   0.000  0.00  0.00           C+0
CONECT    1    2   53                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   34   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   43   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46   52                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
Butanoyl-CoA	HMDB
Butanoyl-coenzyme A	HMDB
Butyryl-coenzyme A	HMDB

Chemical Formula

C₂₅H₄₂N₇O₁₇P₃S

Average Mass

837.6240 Da

Monoisotopic Mass

837.15707 Da

IUPAC Name

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

Traditional Name

butyryl-coa

CAS Registry Number

Not Available

SMILES

CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)

InChI Key

CRFNGMNYKDXRTN-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Streptomyces cinnamonensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leukotrienes. These are eicosanoids containing a hydroxyl group attached to the aliphatic chain of an arachidonic acid. Leukotrienes have four double bonds, three (and only three) of which are conjugated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Leukotrienes

Alternative Parents

Substituents

Leukotriene
Hydroxyeicosatetraenoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:63981 )
leukotriene (CHEBI:63981 )
dihydroxy monocarboxylic acid (CHEBI:63981 )
polyunsaturated fatty acid (CHEBI:63981 )
hydroxy fatty acid (CHEBI:63981 )
Leukotrienes (LMFA03020013 )

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	-0.22	ALOGPS
logP	-5.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	181.44 m³·mol⁻¹	ChemAxon
Polarizability	75.82 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

HMDB0001088

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022419

KNApSAcK ID

Not Available

Chemspider ID

260

KEGG Compound ID

C00136

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

57371

Good Scents ID

Not Available

References

General References

Gargus JJ, Boyle K, Bocian M, Roe DS, Vianey-Saban C, Roe CR: Respiratory complex II defect in siblings associated with a symptomatic secondary block in fatty acid oxidation. J Inherit Metab Dis. 2003;26(7):659-70. doi: 10.1023/b:boli.0000005659.52200.c1. [PubMed:14707514 ]
LOTUS database [Link]

Showing NP-Card for 4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid (NP0200774)

MOL for NP0200774 (4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D MOL for NP0200774 (4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D SDF for NP0200774 (4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D-SDF for NP0200774 (4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

PDB for NP0200774 (4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D PDB for NP0200774 (4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

SMILES for NP0200774 (4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

INCHI for NP0200774 (4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

Structure for NP0200774 (4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D Structure for NP0200774 (4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(butanoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)