NP-MRD: Showing NP-Card for trans-Œî2-decenoyl-CoA (NP0334386)

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Record Information

Version

2.0

Created at

2024-09-09 23:26:46 UTC

Updated at

2024-09-09 23:26:46 UTC

NP-MRD ID

NP0334386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-Œî2-decenoyl-CoA

Description

Trans-Œî2-decenoyl-coa, also known as trans-dec-2-enoyl-coa tetraanion or (2e)-decenoyl-coa, is a member of the class of compounds known as medium-chain 2-enoyl coas. Medium-chain 2-enoyl coas are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Trans-Œî2-decenoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Trans-Œî2-decenoyl-coa can be found in a number of food items such as sago palm, macadamia nut, pot marjoram, and pomes, which makes trans-Œî2-decenoyl-coa a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301592D          

 66 68  0  0  1  0            999 V2000
   18.7024   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1175    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2925    4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4169   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1313   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8458   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5603   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2747   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9892   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7037   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4181   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5616    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2760    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8471   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326   -2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5629    7.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4194    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3654   12.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2853   10.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5629    8.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5616   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4181   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8728   11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1504    9.5797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   32.2053   11.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9905    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9754    9.5797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.7050    3.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4540   12.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8471   -0.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2760    1.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0329   12.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4517   11.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5402   11.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4603   10.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2760   -0.7648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7037   -2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6654   10.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2760    3.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7050    1.7102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   30.0497    9.7053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.9457    8.4791    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.8846    9.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6734    6.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0234    6.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5464    4.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7214    5.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8484    7.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4194    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2303    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1108    8.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8484    5.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4977    9.0922    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.8484    6.2477    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1339    5.0102    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326   -2.8273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.7037   -5.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326   -4.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.2979    7.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.5249   10.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7050    2.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7902    9.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 60  1  0  0  0  0
 10 11  2  0  0  0  0
 11 61  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 59  1  0  0  0  0
 20 16  1  6  0  0  0
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 29 34  2  0  0  0  0
 29 43  1  0  0  0  0
 30 66  1  1  0  0  0
 30 38  1  6  0  0  0
 30 53  1  0  0  0  0
 44 56  1  0  0  0  0
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 46 56  2  0  0  0  0
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 52 58  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END


  Mrv2104 05252301592D          

 66 68  0  0  1  0            999 V2000
   18.7024   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1175    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2925    4.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4169   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1313   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8458   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5603   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2747   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9892   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7037   -4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4181   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5616    0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2760    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4181   -3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2053   11.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9905    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9754    9.5797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.7050    3.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4540   12.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8471   -0.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2760    1.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0329   12.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4517   11.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5402   11.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4603   10.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7037   -2.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6654   10.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2760    3.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7050    1.7102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   30.0497    9.7053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.9457    8.4791    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.8846    9.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6734    6.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0234    6.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5464    4.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7214    5.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8484    7.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4194    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2303    8.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1108    8.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8484    5.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4977    9.0922    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.8484    6.2477    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.1339    5.0102    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326   -2.8273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.7037   -5.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326   -4.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.2979    7.9356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.5249   10.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.7664    7.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.7050    2.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7902    9.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 17 31  1  0  0  0  0
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 29 34  2  0  0  0  0
 29 43  1  0  0  0  0
 30 66  1  1  0  0  0
 30 38  1  6  0  0  0
 30 53  1  0  0  0  0
 44 56  1  0  0  0  0
 45 56  1  0  0  0  0
 46 56  2  0  0  0  0
 47 57  1  0  0  0  0
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 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
M  CHG  4  39  -1  43  -1  44  -1  45  -1
M  END
> <DATABASE_ID>
NP0334386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCC)=C(/[H])C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10-/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
MGNBGCRQQFMNBM-MFNDGRFYSA-J

> <FORMULA>
C31H48N7O17P3S

> <MOLECULAR_WEIGHT>
915.74

> <EXACT_MASS>
915.206219601

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
86.21479013508238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2R)-4-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(Z)-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate

> <JCHEM_LOGP>
-0.38632577573899

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9129262124626385

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196851819108508

> <JCHEM_PKA_STRONGEST_BASIC>
4.853932340226083

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
230.03580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(Z)-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      34.911  -7.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      54.353   4.939   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.813   7.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.245  -8.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.578  -7.588   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.912  -8.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.246  -7.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.580  -8.358   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.913  -7.588   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.247  -8.358   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.581  -7.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      49.582   0.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.915   1.652   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.248  -2.968   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.914  -3.738   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.917  13.972   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.916   7.042   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      58.549  22.751   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      62.133  19.128   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      58.917  15.512   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.582  -0.658   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.581  -6.048   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      61.363  21.498   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.147  17.882   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      57.671  16.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      52.249   5.502   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      61.202  23.029   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      60.117  20.593   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      52.249   3.962   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      59.687  17.882   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.583   6.272   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      62.447  23.935   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      48.248  -1.428   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      50.915   3.192   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      59.795  23.656   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      58.710  21.219   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      62.608  20.593   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      60.593  19.128   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      50.915  -1.428   0.000  0.00  0.00           O-1
HETATM   40  O   UNK     0      44.247  -5.278   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      57.242  19.128   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      50.915   6.272   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      53.583   3.192   0.000  0.00  0.00           O-1
HETATM   44  O   UNK     0      56.093  18.117   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      54.032  15.828   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      53.918  18.003   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      59.124  11.662   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      56.044  11.662   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      57.020   8.019   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      55.480  10.686   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      57.584  13.202   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      54.916   8.582   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      60.163  16.418   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      56.207  15.942   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      57.584  10.122   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0      55.062  16.972   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0      57.584  11.662   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0      56.250   9.352   0.000  0.00  0.00           P+0
HETATM   59  S   UNK     0      46.914  -5.278   0.000  0.00  0.00           S+0
HETATM   60  H   UNK     0      44.247  -9.898   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      46.914  -8.358   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      60.289  14.813   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      58.846  19.254   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      57.431  14.896   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      53.583   4.732   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      61.208  17.641   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   31                                                            
CONECT    3   31                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   60   11                                                  
CONECT   11   10   61   22                                                  
CONECT   12   13   21                                                       
CONECT   13   12   34                                                       
CONECT   14   15   33                                                       
CONECT   15   14   59                                                       
CONECT   16   20   51                                                       
CONECT   17   31   52                                                       
CONECT   18   35   36                                                       
CONECT   19   37   38                                                       
CONECT   20   16   62   25   53                                             
CONECT   21   12   33   39                                                  
CONECT   22   11   40   59                                                  
CONECT   23   27   28   37                                                  
CONECT   24   63   25   30   41                                             
CONECT   25   20   24   64   54                                             
CONECT   26   65   29   31   42                                             
CONECT   27   23   32   35                                                  
CONECT   28   23   36   38                                                  
CONECT   29   26   34   43                                                  
CONECT   30   24   66   38   53                                             
CONECT   31    2    3   17   26                                             
CONECT   32   27                                                            
CONECT   33   14   21                                                       
CONECT   34   13   29                                                       
CONECT   35   18   27                                                       
CONECT   36   18   28                                                       
CONECT   37   19   23                                                       
CONECT   38   19   28   30                                                  
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   24                                                            
CONECT   42   26                                                            
CONECT   43   29                                                            
CONECT   44   56                                                            
CONECT   45   56                                                            
CONECT   46   56                                                            
CONECT   47   57                                                            
CONECT   48   57                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   16   57                                                       
CONECT   52   17   58                                                       
CONECT   53   20   30                                                       
CONECT   54   25   56                                                       
CONECT   55   57   58                                                       
CONECT   56   44   45   46   54                                             
CONECT   57   47   48   51   55                                             
CONECT   58   49   50   52   55                                             
CONECT   59   15   22                                                       
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   20                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   30                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈N₇O₁₇P₃S

Average Mass

915.7400 Da

Monoisotopic Mass

915.20622 Da

IUPAC Name

(Z,2R)-4-({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(Z)-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate

Traditional Name

(Z,2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(Z)-{2-[(2Z)-dec-2-enoylsulfanyl]ethyl}carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanimidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCC)=C(/[H])C(=O)SCC\N=C(/[O-])CC\N=C(/[O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10-/t20-,24-,25-,26+,30-/m1/s1

InChI Key

MGNBGCRQQFMNBM-MFNDGRFYSA-J

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 acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Organic pyrophosphate
Imidazopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
2-imidazoline
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Formamidine
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Carboximidamide
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Organic anion
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	-0.39	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.85	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	381.93 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	230.04 m³·mol⁻¹	ChemAxon
Polarizability	86.21 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

Not Available

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 trans-Œî2-decenoyl-CoA (NP0334386)

MOL for NP0334386 (trans-Œî2-decenoyl-CoA)

3D MOL for NP0334386 (trans-Œî2-decenoyl-CoA)

3D SDF for NP0334386 (trans-Œî2-decenoyl-CoA)

3D-SDF for NP0334386 (trans-Œî2-decenoyl-CoA)

PDB for NP0334386 (trans-Œî2-decenoyl-CoA)

3D PDB for NP0334386 (trans-Œî2-decenoyl-CoA)

SMILES for NP0334386 (trans-Œî2-decenoyl-CoA)

INCHI for NP0334386 (trans-Œî2-decenoyl-CoA)

Structure for NP0334386 (trans-Œî2-decenoyl-CoA)

3D Structure for NP0334386 (trans-Œî2-decenoyl-CoA)