NP-MRD: Showing NP-Card for Pentanoyl-CoA (NP0339160)

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Record Information

Version

2.0

Created at

2024-09-11 19:58:44 UTC

Updated at

2024-09-11 19:58:44 UTC

NP-MRD ID

NP0339160

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pentanoyl-CoA

Description

Pentanoyl-CoA belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Pentanoyl-CoA is a strong basic compound (based on its pKa). Pentanoyl-CoA can be biosynthesized from 3-hydroxyvalproic acid CoA; which is catalyzed by the enzyme trifunctional enzyme, mitochondrial. In humans, pentanoyl-CoA is involved in valproic acid metabolism pathway. This is then used in the citric acid cycle to start a chain of reactions, eventually forming many adenosine triphosphates. Pentanoyl CoA is an acyl-CoA with the C-5 Acyl chain. The second step, transfer of the acyl group to CoA (the same molecule that carries acetyl groups as acetyl-CoA), conserves free energy in the formation of a thioester bond. Because there is no transport protein for CoA adducts, acyl groups must enter the mitochondria via a shuttle system involving the small molecule carnitine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303262014172D          

 54 56  0  0  1  0            999 V2000
    5.7697   -6.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902   -6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752   -6.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956   -6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805   -7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011   -7.4009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -8.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4697   -6.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6412   -7.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0217   -5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6092   -4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3949   -7.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3086   -8.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8022   -5.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160   -5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0892   -7.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5017   -8.3684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0217   -4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8467   -5.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9217   -8.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8467   -4.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1661   -9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2592   -4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3456   -9.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1094   -6.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6092   -3.4774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7502   -9.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9432   -9.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5572   -9.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5787  -10.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100   -9.9621    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6745  -10.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7638  -10.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2564   -9.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8540  -10.8020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0335  -10.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9403  -11.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7678   -9.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860   -8.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5064   -7.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9914   -8.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119   -8.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2968   -9.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1173   -9.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6022   -9.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4227   -9.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9076  -10.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7281  -10.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5486  -10.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6419   -9.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8143  -11.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5720  -11.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7583   -8.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1474   -7.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  1  0  0  0
 10  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 16  9  1  0  0  0  0
 11 10  2  0  0  0  0
 19 10  1  0  0  0  0
 18 11  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 12 25  1  6  0  0  0
 13 20  1  6  0  0  0
 17 13  1  0  0  0  0
 15 14  2  0  0  0  0
 17 16  1  0  0  0  0
 17 22  1  1  0  0  0
 26 18  1  0  0  0  0
 21 18  2  0  0  0  0
 23 19  2  0  0  0  0
 27 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 31 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 38 35  1  0  0  0  0
 49 36  1  0  0  0  0
 40 39  1  0  0  0  0
  6 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 54 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 53 46  2  0  0  0  0
 48 47  1  0  0  0  0
 52 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
 51 48  1  0  0  0  0
M  END


  Mrv1652303262014172D          

 54 56  0  0  1  0            999 V2000
    5.7697   -6.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902   -6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752   -6.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956   -6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805   -7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011   -7.4009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -8.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4697   -6.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6412   -7.0408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0217   -5.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6092   -4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3949   -7.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3086   -8.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8022   -5.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160   -5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0892   -7.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5017   -8.3684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0217   -4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8467   -5.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9217   -8.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8467   -4.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1661   -9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2592   -4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3456   -9.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1094   -6.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6092   -3.4774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7502   -9.5559    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9432   -9.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5572   -9.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5787  -10.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0100   -9.9621    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6745  -10.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7638  -10.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2564   -9.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8540  -10.8020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0335  -10.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9403  -11.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7678   -9.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860   -8.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5064   -7.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9914   -8.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119   -8.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2968   -9.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1173   -9.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6022   -9.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4227   -9.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9076  -10.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7281  -10.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5486  -10.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6419   -9.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8143  -11.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5720  -11.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7583   -8.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1474   -7.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  1  0  0  0
 10  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 16  9  1  0  0  0  0
 11 10  2  0  0  0  0
 19 10  1  0  0  0  0
 18 11  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  1  0  0  0  0
 12 25  1  6  0  0  0
 13 20  1  6  0  0  0
 17 13  1  0  0  0  0
 15 14  2  0  0  0  0
 17 16  1  0  0  0  0
 17 22  1  1  0  0  0
 26 18  1  0  0  0  0
 21 18  2  0  0  0  0
 23 19  2  0  0  0  0
 27 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 31 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  2  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 38 35  1  0  0  0  0
 49 36  1  0  0  0  0
 40 39  1  0  0  0  0
  6 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 54 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 53 46  2  0  0  0  0
 48 47  1  0  0  0  0
 52 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
 51 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1

> <INCHI_KEY>
RXUATCUKICAIOA-TVCSPYKZSA-N

> <FORMULA>
C26H44N7O17P3S

> <MOLECULAR_WEIGHT>
851.651

> <EXACT_MASS>
851.172723243

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
76.5000099167154

> <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-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-4.29194593614796

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
186.03690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+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-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  C   UNK     0      10.770 -11.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.302 -11.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.207 -12.891   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.738 -12.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.644 -13.976   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      17.175 -13.815   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0      15.017 -15.383   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      38.210 -11.637   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      38.530 -13.143   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.241 -10.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.471  -9.158   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.937 -13.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.776 -15.301   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      36.964  -9.479   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      36.803 -11.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      37.500 -14.287   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      38.270 -15.621   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.241  -7.825   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      40.781 -10.492   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      40.921 -16.331   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      40.781  -7.825   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      37.643 -17.028   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.551  -9.158   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      36.112 -17.189   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      41.271 -12.999   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      38.471  -6.491   0.000  0.00  0.00           N+0
HETATM   27  P   UNK     0      40.600 -17.838   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      39.094 -17.518   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      42.107 -18.158   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      40.280 -19.344   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      35.485 -18.596   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      34.859 -20.003   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      36.892 -19.222   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      34.079 -17.969   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      33.327 -20.164   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      31.796 -20.325   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      33.489 -21.695   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      33.167 -18.632   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.081 -15.061   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.612 -14.900   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      20.517 -16.146   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      22.049 -15.985   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.954 -17.231   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.486 -17.070   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      25.391 -18.316   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      26.922 -18.155   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.828 -19.401   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.359 -19.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.891 -19.079   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.198 -17.708   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.520 -20.771   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      27.201 -20.808   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      27.549 -16.748   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.675 -14.578   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   39                                                       
CONECT    7    5                                                            
CONECT    8    9   10   15                                                  
CONECT    9    8   12   16                                                  
CONECT   10    8   11   19                                                  
CONECT   11   10   18   14                                                  
CONECT   12    9   13   25                                                  
CONECT   13   12   20   17                                                  
CONECT   14   11   15                                                       
CONECT   15    8   14                                                       
CONECT   16    9   17                                                       
CONECT   17   13   16   22                                                  
CONECT   18   11   26   21                                                  
CONECT   19   10   23                                                       
CONECT   20   13   27                                                       
CONECT   21   18   23                                                       
CONECT   22   17   24                                                       
CONECT   23   19   21                                                       
CONECT   24   22   31                                                       
CONECT   25   12                                                            
CONECT   26   18                                                            
CONECT   27   20   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   24   32   33   34                                             
CONECT   32   31   35                                                       
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   32   36   37   38                                             
CONECT   36   35   49                                                       
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   40    6                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   54                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50   51                                             
CONECT   49   36   48                                                       
CONECT   50   48                                                            
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   42                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Value	Source
Pentanoyl-coenzyme A	HMDB

Chemical Formula

C₂₆H₄₄N₇O₁₇P₃S

Average Mass

851.6510 Da

Monoisotopic Mass

851.17272 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-(pentanoylsulfanyl)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-(pentanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1

InChI Key

RXUATCUKICAIOA-TVCSPYKZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.

Kingdom

Inorganic compounds

Super Class

Homogeneous metal compounds

Class

Homogeneous transition metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous transition metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous transition metal

Molecular Framework

Not Available

External Descriptors

iron cation (CHEBI:29034 )
monoatomic trication (CHEBI:29034 )
a cation (FE+3 )

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	-0.09	ALOGPS
logP	-4.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	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	23	ChemAxon
Refractivity	186.04 m³·mol⁻¹	ChemAxon
Polarizability	76.5 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