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Showing NP-Card for Butyryl-CoA (NP0334081)

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Record Information
Version2.0
Created at2024-09-09 22:05:56 UTC
Updated at2024-09-09 22:05:56 UTC
NP-MRD IDNP0334081
Secondary Accession NumbersNone
Natural Product Identification
Common NameButyryl-CoA
DescriptionButyryl-CoA is an intermediate in the metabolism of Butanoate. It is a substrate for Acyl-coenzyme A oxidase 3 (peroxisomal), 3-ketoacyl-CoA thiolase (mitochondrial), 3-ketoacyl-CoA thiolase (peroxisomal), Acyl-coenzyme A oxidase 1 (peroxisomal), Acyl-CoA dehydrogenase (medium-chain specific, mitochondrial), Acyl-CoA dehydrogenase (long-chain specific, mitochondrial), Acyl-coenzyme A oxidase 2 (peroxisomal), Acetyl-CoA acetyltransferase (mitochondrial), Acetyl-CoA acetyltransferase (cytosolic), Acyl-CoA dehydrogenase (short-chain specific, mitochondrial) and Trifunctional enzyme beta subunit (mitochondrial). [HMDB]
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334081 (Butyryl-CoA)


  Mrv1652305221920522D          

 58 60  0  0  1  0            999 V2000
    0.9074   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   14.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4912   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8096    7.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   11.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9810    5.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3404    4.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5241    7.3859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0939   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6461    4.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8298    7.1084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2778    7.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6662   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3998    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5598    5.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4173    6.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5215   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4860    3.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   13.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   13.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0672    4.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2273    5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8924    4.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7529    5.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   14.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6503    7.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807   13.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518   14.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   12.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2842    8.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3882    9.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5077    9.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827    8.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2057   10.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557   10.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8096    8.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807   11.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6103    6.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4493    8.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807    9.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8362    9.0805    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0952    9.0359    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807   10.2734    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   13.5734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2412    6.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  1  1  0  0  0
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 20 16  2  0  0  0  0
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 29 11  2  0  0  0  0
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 30 21  2  0  0  0  0
 31 12  2  0  0  0  0
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 33 15  1  0  0  0  0
 17 34  1  6  0  0  0
 35 19  1  0  0  0  0
 36 22  1  0  0  0  0
 37 24  2  0  0  0  0
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 46 10  1  0  0  0  0
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 47 23  1  0  0  0  0
 18 48  1  1  0  0  0
 50 38  1  0  0  0  0
 50 39  1  0  0  0  0
 50 40  2  0  0  0  0
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 51 42  2  0  0  0  0
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 52 46  1  0  0  0  0
 52 49  1  0  0  0  0
 53  8  1  0  0  0  0
 53 24  1  0  0  0  0
 14 54  1  6  0  0  0
 17 55  1  1  0  0  0
 18 56  1  1  0  0  0
 57 19  1  0  0  0  0
 23 58  1  6  0  0  0
M  END
Download

3D MOL for NP0334081 (Butyryl-CoA)

Download
3D SDF for NP0334081 (Butyryl-CoA)

  Mrv1652305221920522D          

 58 60  0  0  1  0            999 V2000
    0.9074   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   14.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4912   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8412   12.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8096    7.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6662   11.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9810    5.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3404    4.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5241    7.3859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0939   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6461    4.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8298    7.1084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2778    7.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6662   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3998    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5598    5.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518   13.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5215   13.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2273    5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6503    7.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9518   14.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2842    8.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3882    9.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2231    9.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5077    9.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827    8.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2057   10.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557   10.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8096    8.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807   11.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6103    6.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4493    8.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807    9.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8362    9.0805    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0952    9.0359    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807   10.2734    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   13.5734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5673    8.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1255    7.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1063    6.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518   12.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2412    6.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
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 15  5  1  0  0  0  0
 18 14  1  0  0  0  0
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 20 16  2  0  0  0  0
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 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
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 27  7  1  4  0  0  0
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 29 11  2  0  0  0  0
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 31 12  2  0  0  0  0
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 23 32  1  1  0  0  0
 33 15  1  0  0  0  0
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 37 24  2  0  0  0  0
 45  9  1  0  0  0  0
 46 10  1  0  0  0  0
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 47 23  1  0  0  0  0
 18 48  1  1  0  0  0
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 50 40  2  0  0  0  0
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 51 41  1  0  0  0  0
 51 42  2  0  0  0  0
 51 45  1  0  0  0  0
 51 49  1  0  0  0  0
 52 43  1  0  0  0  0
 52 44  2  0  0  0  0
 52 46  1  0  0  0  0
 52 49  1  0  0  0  0
 53  8  1  0  0  0  0
 53 24  1  0  0  0  0
 14 54  1  6  0  0  0
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 23 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)C(C)C)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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1

> <INCHI_KEY>
AEWHYWSPVRZHCT-NNYIDDMCSA-N

> <FORMULA>
C25H42N7O17P3S

> <MOLECULAR_WEIGHT>
837.624

> <EXACT_MASS>
837.157073179

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.73241334114147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-4.638096987814628

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
181.40940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334081 (Butyryl-CoA)
Download
PDB for NP0334081 (Butyryl-CoA)
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       1.694  24.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.360  26.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.850  23.027   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.770  23.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.976  24.567   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.309  25.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.975  25.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.641  24.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.311  14.557   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.310  21.487   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -26.098  10.487   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -21.169   9.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.360  25.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.645  13.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.642  25.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -23.606   8.677   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -22.082  13.269   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.052  14.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.310  24.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -25.013   8.050   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -23.445  10.208   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.977  25.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.312  11.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.973  24.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.310  23.027   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -25.174   6.519   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -6.308  24.567   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0     -11.643  24.567   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0     -26.259   8.956   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0     -24.691  11.113   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0     -22.199   8.050   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -21.939  10.528   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      -7.642  26.877   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -23.614  13.430   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -15.644  25.337   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -12.977  26.877   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.973  23.027   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -19.197  15.806   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -21.258  18.095   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -19.083  17.981   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -17.748  18.201   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -16.208  15.533   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -17.184  19.177   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -14.104  19.177   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -18.311  16.097   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -15.644  20.717   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -19.806  12.256   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -21.372  15.920   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -15.644  17.637   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0     -20.228  16.950   0.000  0.00  0.00           P+0
HETATM   51  P   UNK     0     -16.978  16.867   0.000  0.00  0.00           P+0
HETATM   52  P   UNK     0     -15.644  19.177   0.000  0.00  0.00           P+0
HETATM   53  S   UNK     0      -2.307  25.337   0.000  0.00  0.00           S+0
HETATM   54  H   UNK     0     -19.726  15.325   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -22.634  14.707   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0     -20.732  12.907   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -12.977  23.797   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0     -22.850  11.855   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5    6   15                                                       
CONECT    6    5   28                                                       
CONECT    7    8   27                                                       
CONECT    8    7   53                                                       
CONECT    9   14   45                                                       
CONECT   10   25   46                                                       
CONECT   11   29   30                                                       
CONECT   12   31   32                                                       
CONECT   13    1    2   24                                                  
CONECT   14    9   18   47   54                                             
CONECT   15    5   27   33                                                  
CONECT   16   20   21   31                                                  
CONECT   17   18   23   34   55                                             
CONECT   18   14   17   48   56                                             
CONECT   19   22   25   35   57                                             
CONECT   20   16   26   29                                                  
CONECT   21   16   30   32                                                  
CONECT   22   19   28   36                                                  
CONECT   23   17   32   47   58                                             
CONECT   24   13   37   53                                                  
CONECT   25    3    4   10   19                                             
CONECT   26   20                                                            
CONECT   27    7   15                                                       
CONECT   28    6   22                                                       
CONECT   29   11   20                                                       
CONECT   30   11   21                                                       
CONECT   31   12   16                                                       
CONECT   32   12   21   23                                                  
CONECT   33   15                                                            
CONECT   34   17                                                            
CONECT   35   19                                                            
CONECT   36   22                                                            
CONECT   37   24                                                            
CONECT   38   50                                                            
CONECT   39   50                                                            
CONECT   40   50                                                            
CONECT   41   51                                                            
CONECT   42   51                                                            
CONECT   43   52                                                            
CONECT   44   52                                                            
CONECT   45    9   51                                                       
CONECT   46   10   52                                                       
CONECT   47   14   23                                                       
CONECT   48   18   50                                                       
CONECT   49   51   52                                                       
CONECT   50   38   39   40   48                                             
CONECT   51   41   42   45   49                                             
CONECT   52   43   44   46   49                                             
CONECT   53    8   24                                                       
CONECT   54   14                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   23                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

Download
3D PDB for NP0334081 (Butyryl-CoA)
Download
SMILES for NP0334081 (Butyryl-CoA)
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)C(C)C)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
Download
INCHI for NP0334081 (Butyryl-CoA)
InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H42N7O17P3S
Average Mass837.6240 Da
Monoisotopic Mass837.15707 Da
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)C(C)C)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/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1
InChI KeyAEWHYWSPVRZHCT-NNYIDDMCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct ParentAcyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Beta amino acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Pentose monosaccharide
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Monoalkyl phosphate
    • 

  • Aminopyrimidine
    • 

  • Imidolactam
    • 

  • N-acyl-amine
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Monosaccharide
    • 

  • Pyrimidine
    • 

  • Alkyl phosphate
    • 

  • Fatty amide
    • 

  • Phosphoric acid ester
    • 

  • Tetrahydrofuran
    • 

  • Imidazole
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Carbothioic s-ester
    • 

  • Secondary alcohol
    • 

  • Thiocarboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organosulfur compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Amine
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.12ALOGPS
logP-4.6ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity181.41 m³·mol⁻¹ChemAxon
Polarizability74.73 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022419  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00630  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButyryl-CoA  
METLIN IDNot Available
PubChem Compound439277  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available