Np mrd loader

Showing NP-Card for (3E,5Z,8Z)-Tetradecatrienoyl-CoA (NP0339002)

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Record Information
Version2.0
Created at2024-09-11 19:11:29 UTC
Updated at2024-09-11 19:11:29 UTC
NP-MRD IDNP0339002
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3E,5Z,8Z)-Tetradecatrienoyl-CoA
Description(3E,5Z,8Z)-Tetradecatrienoyl-CoA belongs to the class of organic compounds known as long-chain 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 3-enoyl chain of 13 to 21 carbon atoms (3E,5Z,8Z)-Tetradecatrienoyl-CoA is a strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339002 ((3E,5Z,8Z)-Tetradecatrienoyl-CoA)


  Mrv0541 02251208042D          

 63 65  0  0  1  0            999 V2000
   12.9553  -11.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016  -11.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5341  -11.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7805  -11.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1130  -11.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593  -11.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919  -12.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781  -12.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107  -13.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969  -14.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506  -14.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0368  -15.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905  -15.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8767  -16.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093  -16.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304  -16.7815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2979  -16.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515  -16.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7190  -16.1472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4727  -16.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5589  -17.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9700  -12.9020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7905  -12.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8838  -12.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1301  -11.7460    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4657  -10.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3764  -11.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8220  -10.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1320   -8.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7888   -8.9093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7888   -9.7343    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  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 25 26  2  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
M  CHG  4  35  -1  39  -1  51  -1  52  -1
M  END
Download

3D MOL for NP0339002 ((3E,5Z,8Z)-Tetradecatrienoyl-CoA)

Download
3D SDF for NP0339002 ((3E,5Z,8Z)-Tetradecatrienoyl-CoA)

  Mrv0541 02251208042D          

 63 65  0  0  1  0            999 V2000
   12.9553  -11.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016  -11.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5341  -11.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7805  -11.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1130  -11.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593  -11.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919  -12.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781  -12.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107  -13.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969  -14.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506  -14.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0368  -15.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905  -15.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8767  -16.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093  -16.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304  -16.7815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2979  -16.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515  -16.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7905  -12.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7945  -12.4996    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   14.3764  -11.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2902  -10.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5365  -10.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8220  -10.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2089  -10.1148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5445   -9.3611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0664  -11.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7888   -8.9093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7888   -9.7343    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
 11 12  2  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
 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 57 58  1  0  0  0  0
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 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
M  CHG  4  35  -1  39  -1  51  -1  52  -1
M  END
> <DATABASE_ID>
NP0339002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/C=C/CC(=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/C35H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h8-9,11-14,22-24,28-30,34,45-46H,4-7,10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b9-8-,12-11-,14-13+/t24-,28+,29+,30?,34-/m1/s1

> <INCHI_KEY>
FXHAQFYRGXSRHS-VZIATHHHSA-J

> <FORMULA>
C35H52N7O17P3S

> <MOLECULAR_WEIGHT>
967.81

> <EXACT_MASS>
967.235323499

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
91.40415771012306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3E,5Z,8Z)-tetradeca-3,5,8-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
-2.470184677966355

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.67877117985815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
374.9499999999999

> <JCHEM_REFRACTIVITY>
226.3089

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3E,5Z,8Z)-tetradeca-3,5,8-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339002 ((3E,5Z,8Z)-Tetradecatrienoyl-CoA)
Download
PDB for NP0339002 ((3E,5Z,8Z)-Tetradecatrienoyl-CoA)
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      24.183 -21.578   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.776 -20.952   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.530 -21.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.124 -21.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.878 -22.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.471 -21.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.225 -22.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.386 -23.946   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.140 -24.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.301 -26.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.708 -27.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.869 -28.541   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.276 -29.167   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.437 -30.699   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.191 -31.604   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0      19.843 -31.325   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      21.089 -30.420   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.496 -31.047   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      23.742 -30.141   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      25.149 -30.768   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.310 -32.299   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.395 -29.863   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.802 -30.489   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      29.048 -29.584   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      30.455 -30.210   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      30.616 -31.742   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      31.700 -29.305   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      33.107 -29.931   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      31.539 -27.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.008 -27.934   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.071 -27.612   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.378 -26.242   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      29.972 -25.615   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      29.811 -24.084   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      28.279 -24.245   0.000  0.00  0.00           O-1
HETATM   36  O   UNK     0      31.342 -23.923   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      29.650 -22.552   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      28.243 -21.926   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      27.616 -23.333   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0      28.869 -20.519   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      26.836 -21.299   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      26.675 -19.768   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.268 -19.142   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      23.934 -19.912   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      22.790 -18.881   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.416 -17.474   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      22.646 -16.141   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      24.948 -17.635   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      25.978 -16.491   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0      27.485 -16.811   0.000  0.00  0.00           P+0
HETATM   51  O   UNK     0      27.164 -18.317   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      27.805 -15.304   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      28.991 -17.131   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      21.284 -19.201   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      20.657 -20.608   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      19.126 -20.447   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      18.806 -18.941   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.472 -18.171   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      16.138 -18.941   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      17.472 -16.631   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      18.806 -15.861   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      20.139 -16.631   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      20.139 -18.171   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   43   46   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54   45   55   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   63                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   54   57   62                                                  
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

Download
3D PDB for NP0339002 ((3E,5Z,8Z)-Tetradecatrienoyl-CoA)
Download
SMILES for NP0339002 ((3E,5Z,8Z)-Tetradecatrienoyl-CoA)
CCCCC\C=C/C\C=C/C=C/CC(=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
Download
INCHI for NP0339002 ((3E,5Z,8Z)-Tetradecatrienoyl-CoA)
InChI=1S/C35H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h8-9,11-14,22-24,28-30,34,45-46H,4-7,10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b9-8-,12-11-,14-13+/t24-,28+,29+,30?,34-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
3EZZTT-CoAHMDB
3EZZTT-coenzyme AHMDB
trans-3-cis,cis-5,8-Tetradecatrienoyl-CoAHMDB
trans-3-cis,cis-5,8-Tetradecatrienoyl-coenzyme AHMDB
trans-3-cis-5,8-Tetradecatrienoyl-CoAHMDB
trans-3-cis-5,8-Tetradecatrienoyl-coenzyme AHMDB
Chemical FormulaC35H52N7O17P3S
Average Mass967.8100 Da
Monoisotopic Mass967.23532 Da
IUPAC Name3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3E,5Z,8Z)-tetradeca-3,5,8-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
Traditional Name3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3E,5Z,8Z)-tetradeca-3,5,8-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C=C/CC(=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/C35H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h8-9,11-14,22-24,28-30,34,45-46H,4-7,10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-4/b9-8-,12-11-,14-13+/t24-,28+,29+,30?,34-/m1/s1
InChI KeyFXHAQFYRGXSRHS-VZIATHHHSA-J
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 long-chain 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 3-enoyl chain of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct ParentLong-chain 3-enoyl CoAs  
Alternative Parents
Substituents
  • Coenzyme a or derivatives
    • 

  • Purine ribonucleoside 3',5'-bisphosphate
    • 

  • Purine ribonucleoside bisphosphate
    • 

  • Purine ribonucleoside diphosphate
    • 

  • Pentose phosphate
    • 

  • Pentose-5-phosphate
    • 

  • Ribonucleoside 3'-phosphate
    • 

  • Beta amino acid or derivatives
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • 6-aminopurine
    • 

  • Monosaccharide phosphate
    • 

  • Organic pyrophosphate
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Aminopyrimidine
    • 

  • N-substituted imidazole
    • 

  • Alkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • N-acyl-amine
    • 

  • Monosaccharide
    • 

  • Pyrimidine
    • 

  • Fatty amide
    • 

  • Phosphoric acid ester
    • 

  • Imidolactam
    • 

  • Tetrahydrofuran
    • 

  • Imidazole
    • 

  • Heteroaromatic compound
    • 

  • Azole
    • 

  • Thiocarboxylic acid ester
    • 

  • Carbothioic s-ester
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Primary amine
    • 

  • Organic oxide
    • 

  • Amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic anion
    • 

  • 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
logP2.68ALOGPS
logP-2.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area374.95 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity226.31 m³·mol⁻¹ChemAxon
Polarizability91.4 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 IDFDB029082  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481421  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available