NP-MRD: Showing NP-Card for Valproyl-CoA (NP0339188)

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Record Information

Version

2.0

Created at

2024-09-11 20:16:56 UTC

Updated at

2024-09-11 20:16:56 UTC

NP-MRD ID

NP0339188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Valproyl-CoA

Description

Valproyl-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. Thus, valproyl-CoA is considered to be a fatty ester lipid molecule. Valproyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251208172D          

 57 59  0  0  1  0            999 V2000
   10.0653  -11.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298  -12.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147  -13.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792  -13.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587  -13.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231  -14.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026  -14.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641  -14.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285  -15.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1845  -14.4128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4532  -13.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6248  -14.0527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0053  -12.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5927  -11.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3784  -14.3882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2922  -15.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7858  -12.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6995  -12.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0727  -14.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4852  -15.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0053  -11.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8303  -12.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9053  -15.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8303  -11.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1497  -16.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2428  -11.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3292  -16.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0929  -13.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5927  -10.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337  -16.5678    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9268  -16.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5408  -16.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5622  -17.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9936  -16.9739    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6581  -17.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7473  -17.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399  -16.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8375  -17.8138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0170  -17.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238  -18.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7513  -16.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695  -15.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4900  -14.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749  -15.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7954  -15.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2803  -16.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1008  -16.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5857  -16.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4062  -16.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912  -17.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7117  -17.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321  -17.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6254  -16.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7979  -18.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5556  -18.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7418  -15.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309  -14.8215    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 11  1  0  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19 12  1  0  0  0  0
 14 13  2  0  0  0  0
 22 13  1  0  0  0  0
 21 14  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 15 28  1  6  0  0  0
 16 23  1  6  0  0  0
 20 16  1  0  0  0  0
 18 17  2  0  0  0  0
 20 19  1  0  0  0  0
 20 25  1  1  0  0  0
 29 21  1  0  0  0  0
 24 21  2  0  0  0  0
 26 22  2  0  0  0  0
 30 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 34 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  2  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 38  1  0  0  0  0
 52 39  1  0  0  0  0
 43 42  1  0  0  0  0
 10 42  1  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
 57 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 56 49  2  0  0  0  0
 51 50  1  0  0  0  0
 55 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 51  1  0  0  0  0
 54 51  1  0  0  0  0
M  END


  Mrv0541 02251208172D          

 57 59  0  0  1  0            999 V2000
   10.0653  -11.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298  -12.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2147  -13.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792  -13.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587  -13.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7231  -14.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026  -14.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641  -14.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0285  -15.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1845  -14.4128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4532  -13.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6248  -14.0527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0053  -12.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5927  -11.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3784  -14.3882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2922  -15.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7858  -12.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6995  -12.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0727  -14.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4852  -15.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0053  -11.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8303  -12.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9053  -15.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8303  -11.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1497  -16.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2428  -11.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3292  -16.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0929  -13.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5927  -10.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337  -16.5678    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9268  -16.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5408  -16.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5622  -17.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9936  -16.9739    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6581  -17.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7473  -17.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399  -16.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8375  -17.8138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0170  -17.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9238  -18.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7513  -16.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6695  -15.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4900  -14.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749  -15.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7954  -15.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2803  -16.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1008  -16.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5857  -16.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4062  -16.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912  -17.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7117  -17.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321  -17.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6254  -16.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7979  -18.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5556  -18.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7418  -15.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309  -14.8215    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 11  1  0  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19 12  1  0  0  0  0
 14 13  2  0  0  0  0
 22 13  1  0  0  0  0
 21 14  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 15 28  1  6  0  0  0
 16 23  1  6  0  0  0
 20 16  1  0  0  0  0
 18 17  2  0  0  0  0
 20 19  1  0  0  0  0
 20 25  1  1  0  0  0
 29 21  1  0  0  0  0
 24 21  2  0  0  0  0
 26 22  2  0  0  0  0
 30 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 34 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  2  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 38  1  0  0  0  0
 52 39  1  0  0  0  0
 43 42  1  0  0  0  0
 10 42  1  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
 57 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 56 49  2  0  0  0  0
 51 50  1  0  0  0  0
 55 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 51  1  0  0  0  0
 54 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(CCC)C(=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/C29H50N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,38-39H,5-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1

> <INCHI_KEY>
UCIOSJWVYJWBEO-XJJJFWNASA-N

> <FORMULA>
C29H50N7O17P3S

> <MOLECULAR_WEIGHT>
893.73

> <EXACT_MASS>
893.219673435

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
82.70265219207911

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

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-3.95341408463302

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404517617844

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
199.8134000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e+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-propylpentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      18.789 -21.759   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.162 -23.166   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.067 -24.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.441 -25.819   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.910 -25.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.283 -27.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.752 -27.548   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.346 -27.065   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.720 -28.472   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      20.878 -26.904   0.000  0.00  0.00           S+0
HETATM   11  N   UNK     0      41.913 -24.725   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      42.233 -26.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.943 -23.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.173 -22.247   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.640 -26.858   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      43.479 -28.390   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      40.667 -22.567   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      40.506 -24.099   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      41.202 -27.376   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      41.972 -28.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.943 -20.913   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      44.483 -23.581   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      44.623 -29.420   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      44.483 -20.913   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      41.346 -30.117   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.253 -22.247   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      39.815 -30.278   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      44.973 -26.088   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      42.173 -19.580   0.000  0.00  0.00           N+0
HETATM   30  P   UNK     0      44.303 -30.927   0.000  0.00  0.00           P+0
HETATM   31  O   UNK     0      42.797 -30.606   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      45.809 -31.247   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      43.983 -32.433   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      39.188 -31.685   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      38.562 -33.091   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      40.595 -32.311   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      37.781 -31.058   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      37.030 -33.252   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      35.498 -33.414   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      37.191 -34.784   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      36.869 -31.721   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      21.783 -28.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.315 -27.989   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      24.220 -29.235   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      25.751 -29.074   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.657 -30.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.188 -30.159   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      29.093 -31.405   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      30.625 -31.244   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.530 -32.489   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.062 -32.328   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.593 -32.168   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.901 -30.797   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.223 -33.860   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      30.904 -33.896   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      31.251 -29.837   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      26.378 -27.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   42                                                       
CONECT   11   12   13   18                                                  
CONECT   12   11   15   19                                                  
CONECT   13   11   14   22                                                  
CONECT   14   13   21   17                                                  
CONECT   15   12   16   28                                                  
CONECT   16   15   23   20                                                  
CONECT   17   14   18                                                       
CONECT   18   11   17                                                       
CONECT   19   12   20                                                       
CONECT   20   16   19   25                                                  
CONECT   21   14   29   24                                                  
CONECT   22   13   26                                                       
CONECT   23   16   30                                                       
CONECT   24   21   26                                                       
CONECT   25   20   27                                                       
CONECT   26   22   24                                                       
CONECT   27   25   34                                                       
CONECT   28   15                                                            
CONECT   29   21                                                            
CONECT   30   23   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   27   35   36   37                                             
CONECT   35   34   38                                                       
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38   52                                                       
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   43   10                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   57                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   53   54                                             
CONECT   52   39   51                                                       
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   50                                                            
CONECT   56   49                                                            
CONECT   57   45                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
2-Propylpentanoyl CoA	HMDB
2-Propylpentanoyl coenzyme A	HMDB
Valproyl-coenzyme A	HMDB

Chemical Formula

C₂₉H₅₀N₇O₁₇P₃S

Average Mass

893.7300 Da

Monoisotopic Mass

893.21967 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-propylpentanoyl)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-propylpentanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCC(CCC)C(=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/C29H50N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,38-39H,5-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1

InChI Key

UCIOSJWVYJWBEO-XJJJFWNASA-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 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 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 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	0.48	ALOGPS
logP	-4	ChemAxon
logS	-2.4	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	25	ChemAxon
Refractivity	199.81 m³·mol⁻¹	ChemAxon
Polarizability	82.7 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

HMDB0013115

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029291

KNApSAcK ID

Not Available

Chemspider ID

8638852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10463441

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Valproyl-CoA (NP0339188)

MOL for NP0339188 (Valproyl-CoA)

3D MOL for NP0339188 (Valproyl-CoA)

3D SDF for NP0339188 (Valproyl-CoA)

3D-SDF for NP0339188 (Valproyl-CoA)

PDB for NP0339188 (Valproyl-CoA)

3D PDB for NP0339188 (Valproyl-CoA)

SMILES for NP0339188 (Valproyl-CoA)

INCHI for NP0339188 (Valproyl-CoA)

Structure for NP0339188 (Valproyl-CoA)

3D Structure for NP0339188 (Valproyl-CoA)