NP-MRD: Showing NP-Card for 3-trans,5-cis-Octadienoyl-CoA (NP0086899)

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Record Information

Version

2.0

Created at

2022-05-11 16:34:07 UTC

Updated at

2022-05-11 16:34:07 UTC

NP-MRD ID

NP0086899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-trans,5-cis-Octadienoyl-CoA

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920572D          

 66 68  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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   -8.3359    3.0166   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8282   -1.4438   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424   -3.9473    0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9602   -3.8430   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3867   -3.6805   -1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6426   -1.7973   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
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  8  9  2  0
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 21 23  1  0
 23 24  1  1
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 44 45  1  0
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 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 56  1  1
 54 57  1  0
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 49 40  1  0
 49 43  1  0
  4 65  1  0
  3 63  1  0
  3 64  1  0
  2 61  1  0
  2 62  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  5 66  1  0
  6 67  1  0
  7 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 20 78  1  0
 21 79  1  6
 22 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 25 86  1  0
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 34 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  1
 39 94  1  1
 41 95  1  0
 45 96  1  0
 45 97  1  0
 47 98  1  0
 50 99  1  6
 51100  1  0
 52101  1  6
 53102  1  0
 53103  1  0
 56104  1  0
 57105  1  0
M  END


  Mrv1652305221920572D          

 66 68  0  0  1  0            999 V2000
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  -21.5345    9.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9874   13.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1624   11.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7334   13.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5584   11.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2894   12.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4315   12.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4720   12.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8604   12.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.5749   12.5838    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8578   12.1713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2855   10.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9999   12.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7144   10.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289   12.9963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -23.3197   12.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
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  6  5  1  0  0  0  0
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  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 19 15  1  1  0  0  0
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 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 24 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 23  1  0  0  0  0
 28 25  1  0  0  0  0
 29 24  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30 16  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 12  1  4  0  0  0
 32 21  2  0  0  0  0
 33 11  1  4  0  0  0
 33 28  2  0  0  0  0
 34 17  2  0  0  0  0
 34 26  1  0  0  0  0
 35 17  1  0  0  0  0
 35 27  2  0  0  0  0
 36 18  2  0  0  0  0
 36 23  1  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 37 29  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  2  0  0  0  0
 24 40  1  1  0  0  0
 41 25  1  0  0  0  0
 42 28  1  0  0  0  0
 50 14  1  0  0  0  0
 51 16  1  0  0  0  0
 52 20  1  0  0  0  0
 52 29  1  0  0  0  0
 54 15  1  0  0  0  0
 54 43  1  0  0  0  0
 54 44  1  0  0  0  0
 54 45  2  0  0  0  0
 55 46  1  0  0  0  0
 55 47  2  0  0  0  0
 55 50  1  0  0  0  0
 55 53  1  0  0  0  0
 56 48  1  0  0  0  0
 56 49  2  0  0  0  0
 56 51  1  0  0  0  0
 56 53  1  0  0  0  0
 57 13  1  0  0  0  0
 57 22  1  0  0  0  0
 58  6  1  0  0  0  0
  7 59  1  4  0  0  0
 60  8  1  0  0  0  0
 61  9  1  0  0  0  0
 19 62  1  6  0  0  0
 20 63  1  1  0  0  0
 24 64  1  6  0  0  0
 65 25  1  0  0  0  0
 66 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(CCC)=C([H])C(\[H])=C(/[H])C(=O)SCCN=C(O)CCN=C(O)C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])OC([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6?,9-8+/t19-,20-,24-,25?,29?/m1/s1

> <INCHI_KEY>
YHRBHCTXYJGORE-QOBMWCJHSA-N

> <FORMULA>
C30H48N7O16P3S

> <MOLECULAR_WEIGHT>
887.726

> <EXACT_MASS>
887.209108749

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
83.60254468488577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-1.5577591041382906

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.106026782161988

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5258847525756365

> <JCHEM_PKA_STRONGEST_BASIC>
4.169181679643759

> <JCHEM_POLAR_SURFACE_AREA>
361.38000000000005

> <JCHEM_REFRACTIVITY>
206.14800000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      -5.865  22.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -29.101  24.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -30.641  21.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.199  21.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.533  22.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.866  21.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.200  22.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.534  21.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.867  22.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -23.203  21.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -24.537  22.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.202  22.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.868  21.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -39.207  23.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -39.557  20.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -31.205  23.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -45.834  26.305   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -45.540  21.218   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -40.702  21.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -40.541  22.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -21.869  22.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.201  21.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -46.786  23.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -42.208  20.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -28.538  21.950   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -47.817  24.521   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -45.280  23.696   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -27.204  22.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -42.978  22.202   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -29.871  22.720   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0     -49.323  24.200   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0     -20.536  21.950   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0     -25.870  21.950   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0     -47.341  25.985   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -44.804  25.161   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0     -46.947  21.845   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0     -44.510  22.363   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0     -21.869  24.260   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -15.201  20.410   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -42.835  19.461   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -28.538  20.410   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -27.204  24.260   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -41.384  18.972   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -38.371  18.331   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -40.198  17.145   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -37.310  24.823   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -35.770  22.156   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -33.102  24.823   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -34.642  22.156   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -37.873  22.720   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -32.539  22.720   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -41.948  23.346   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -35.206  24.260   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0     -39.878  18.651   0.000  0.00  0.00           P+0
HETATM   55  P   UNK     0     -36.540  23.490   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0     -33.872  23.490   0.000  0.00  0.00           P+0
HETATM   57  S   UNK     0     -16.535  22.720   0.000  0.00  0.00           S+0
HETATM   58  H   UNK     0      -9.866  20.410   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0     -11.200  24.260   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0     -12.534  20.410   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0     -13.867  24.260   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0     -39.264  21.740   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -40.621  24.258   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0     -43.746  20.787   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0     -28.538  23.490   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0     -43.530  23.639   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   58                                                  
CONECT    7    6    8   59                                                  
CONECT    8    7    9   60                                                  
CONECT    9    8   22   61                                                  
CONECT   10   11   21                                                       
CONECT   11   10   33                                                       
CONECT   12   13   32                                                       
CONECT   13   12   57                                                       
CONECT   14   20   50                                                       
CONECT   15   19   54                                                       
CONECT   16   30   51                                                       
CONECT   17   34   35                                                       
CONECT   18   36   37                                                       
CONECT   19   15   20   24   62                                             
CONECT   20   14   19   52   63                                             
CONECT   21   10   32   38                                                  
CONECT   22    9   39   57                                                  
CONECT   23   26   27   36                                                  
CONECT   24   19   29   40   64                                             
CONECT   25   28   30   41   65                                             
CONECT   26   23   31   34                                                  
CONECT   27   23   35   37                                                  
CONECT   28   25   33   42                                                  
CONECT   29   24   37   52   66                                             
CONECT   30    2    3   16   25                                             
CONECT   31   26                                                            
CONECT   32   12   21                                                       
CONECT   33   11   28                                                       
CONECT   34   17   26                                                       
CONECT   35   17   27                                                       
CONECT   36   18   23                                                       
CONECT   37   18   27   29                                                  
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
CONECT   42   28                                                            
CONECT   43   54                                                            
CONECT   44   54                                                            
CONECT   45   54                                                            
CONECT   46   55                                                            
CONECT   47   55                                                            
CONECT   48   56                                                            
CONECT   49   56                                                            
CONECT   50   14   55                                                       
CONECT   51   16   56                                                       
CONECT   52   20   29                                                       
CONECT   53   55   56                                                       
CONECT   54   15   43   44   45                                             
CONECT   55   46   47   50   53                                             
CONECT   56   48   49   51   53                                             
CONECT   57   13   22                                                       
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   29                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈N₇O₁₆P₃S

Average Mass

887.7260 Da

Monoisotopic Mass

887.20911 Da

IUPAC Name

4-({[({[(2S,3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

4-[({[(2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonomethyl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(CCC)=C([H])C(\[H])=C(/[H])C(=O)SCCN=C(O)CCN=C(O)C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])OC([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])CP(O)(O)=O

InChI Identifier

InChI=1S/C30H48N7O16P3S/c1-4-5-6-7-8-9-22(39)57-13-12-32-21(38)10-11-33-28(42)25(41)30(2,3)16-51-56(48,49)53-55(46,47)50-14-20-19(15-54(43,44)45)24(40)29(52-20)37-18-36-23-26(31)34-17-35-27(23)37/h6-9,17-20,24-25,29,40-41H,4-5,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b7-6?,9-8+/t19-,20-,24-,25?,29?/m1/s1

InChI Key

YHRBHCTXYJGORE-QOBMWCJHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 3'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 3'-deoxyribonucleoside diphosphates

Alternative Parents

Substituents

Purine 3'-deoxyribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Fatty acyl thioester
Monoalkyl phosphate
Fatty acyl
Imidolactam
Fatty amide
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidazole
Organophosphonic acid
Organophosphonic acid derivative
Azole
Tetrahydrofuran
Heteroaromatic compound
Thiocarboxylic acid ester
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Carbothioic s-ester
Carboxamide group
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Sulfenyl compound
Organoheterocyclic compound
Oxacycle
Azacycle
Primary amine
Organic nitrogen compound
Organopnictogen compound
Amine
Alcohol
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organophosphorus compound
Organosulfur compound
Hydrocarbon derivative
Organic oxygen compound
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	0.68	ALOGPS
logP	-1.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	4.17	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	361.38 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	206.15 m³·mol⁻¹	ChemAxon
Polarizability	83.6 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022893

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-trans,5-cis-Octadienoyl-CoA (NP0086899)

MOL for NP0086899 (3-trans,5-cis-Octadienoyl-CoA)

3D MOL for NP0086899 (3-trans,5-cis-Octadienoyl-CoA)

3D SDF for NP0086899 (3-trans,5-cis-Octadienoyl-CoA)

3D-SDF for NP0086899 (3-trans,5-cis-Octadienoyl-CoA)

PDB for NP0086899 (3-trans,5-cis-Octadienoyl-CoA)

3D PDB for NP0086899 (3-trans,5-cis-Octadienoyl-CoA)

SMILES for NP0086899 (3-trans,5-cis-Octadienoyl-CoA)

INCHI for NP0086899 (3-trans,5-cis-Octadienoyl-CoA)

Structure for NP0086899 (3-trans,5-cis-Octadienoyl-CoA)

3D Structure for NP0086899 (3-trans,5-cis-Octadienoyl-CoA)