NP-MRD: Showing NP-Card for trans-3-Decenoyl-CoA (NP0086880)

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Record Information

Version

2.0

Created at

2022-05-11 16:33:36 UTC

Updated at

2022-05-11 16:33:36 UTC

NP-MRD ID

NP0086880

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-3-Decenoyl-CoA

Description

Trans-3-Decenoyl-CoA, also known as (e)-S-3-decenoate or S-(3E)-3-decenoic acid, belongs to the class of organic compounds known as 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain. Thus, trans-3-decenoyl-CoA is considered to be a fatty ester lipid molecule. An unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dec-3-enoic acid. Trans-3-Decenoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Trans-3-Decenoyl-CoA exists in all living organisms, ranging from bacteria to humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219232D          

 59 61  0  0  1  0            999 V2000
   25.9758   -8.4145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6986   -8.0832    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.2730   -9.1059    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.6943   -8.9591    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.1818  -10.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   -8.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0880  -10.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6046   -9.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2517   -7.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0864   -7.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9412   -8.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3107   -8.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4475   -9.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567   -9.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7892   -8.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7068  -10.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0312   -8.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3574   -9.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2054   -8.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0482   -7.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8138   -9.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1405  -11.5995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1405  -12.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453  -11.4383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9308  -12.6759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453  -13.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0434   -9.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8861   -9.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3990   -9.4803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9130  -10.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1832   -9.7367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3967  -10.8153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8515   -9.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3598  -11.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6219  -12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3598  -12.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8688   -9.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453  -13.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6219   -9.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1157   -8.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2057   -8.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5319   -9.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9308  -11.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -9.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7116   -8.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4647   -9.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1330   -8.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9931   -8.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6614   -7.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2400   -7.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4145   -8.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5717   -8.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5544   -8.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0828   -7.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3075   -8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8186   -8.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1503   -8.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3972   -8.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7289   -8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 55  1  0  0  0  0
  1 59  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 29  6  1  6  0  0  0
 30  7  1  6  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 39 16  1  6  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 59  2  0  0  0  0
 32 22  1  1  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  1  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 56  1  0  0  0  0
 53 55  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
   16.2079    1.8694   -2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4372    1.0308   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0649    1.2984   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4131    0.5304    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9515    0.9246    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2579    0.1821    2.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8328    0.6160    2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8642   -0.2610    2.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    0.1036    2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671   -0.2820    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    0.3964   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -1.6976    0.6766 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -2.3738    2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180   -1.5713    2.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9848   -1.4625    2.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -0.8398    0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370   -0.2555    0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -0.8948    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -0.1647   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.1636   -1.4483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.3973   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.9269    0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.4443   -1.3303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3211    1.2621   -0.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -0.9184   -1.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4196   -1.8203   -2.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6257   -0.0521   -3.6381 P   0  0  1  0  0  5  0  0  0  0  0  0
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   -7.9509   -0.4302   -2.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8690    0.1361   -1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1065   -0.2837   -0.6534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1630    0.2023    0.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4277   -0.2237    1.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9095    0.5743    2.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3703    1.6581    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1485    2.0945    3.7053 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2159    1.2821    3.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4373    0.6711    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8457    2.0054    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4109   -2.3038   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -1.3620   -3.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -2.6882   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -1.2007    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763   -2.5462    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.9903    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672   -0.0056   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -0.2100   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240   -2.1835   -4.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3317   -1.6236   -5.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -0.1698   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0086880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](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=C(N)N=CN=C12

> <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/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
CQGVNMQHZQJNII-ZJZQAHHTSA-N

> <FORMULA>
C31H52N7O17P3S

> <MOLECULAR_WEIGHT>
919.768

> <EXACT_MASS>
919.235323499

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
85.92367670532549

> <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)-2-({[({[(3R)-3-{[2-({2-[(3E)-dec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-3.5246160246330205

> <ALOGPS_LOGS>
-2.52

> <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>
363.6299999999999

> <JCHEM_REFRACTIVITY>
210.1585000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-trans-decenoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM    2  P   UNK     0      23.704 -15.089   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      28.510 -16.998   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      31.163 -16.724   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      24.606 -19.715   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      22.672 -16.231   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.698 -18.938   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      27.262 -17.901   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      24.737 -13.946   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.561 -14.056   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      29.757 -16.095   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.847 -16.121   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      32.569 -17.352   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.413 -18.245   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      27.607 -15.750   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      36.786 -19.239   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      31.792 -15.318   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.534 -18.129   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      37.717 -15.272   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      43.023 -14.724   0.000  0.00  0.00           O+0
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HETATM   29  C   UNK     0      23.145 -17.697   0.000  0.00  0.00           C+0
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HETATM   32  C   UNK     0      23.141 -20.189   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.856 -17.272   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.205 -22.122   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.561 -22.892   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.205 -23.662   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.222 -17.078   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.871 -24.432   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.628 -17.707   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.816 -16.449   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.851 -15.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.593 -18.484   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.537 -22.122   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.875 -16.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.528 -16.530   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.934 -17.159   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      43.182 -16.255   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      57.854 -15.513   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      59.101 -14.610   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      56.448 -14.884   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      60.507 -15.239   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      55.201 -15.788   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      45.835 -15.981   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      61.755 -14.336   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      47.241 -16.610   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      53.795 -15.158   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      52.547 -16.062   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      51.141 -15.433   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      49.894 -16.336   0.000  0.00  0.00           C+0
CONECT    1   55   59                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   47                                                            
CONECT   21   59                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   38   43                                                       
CONECT   26   38                                                            
CONECT   27   44   45                                                       
CONECT   28   47   53                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   41   42                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   39                                                  
CONECT   45   27   46                                                       
CONECT   46   45   47                                                       
CONECT   47   20   28   46                                                  
CONECT   48   49   50                                                       
CONECT   49   48   51                                                       
CONECT   50   48   52                                                       
CONECT   51   49   54                                                       
CONECT   52   50   56                                                       
CONECT   53   28   55                                                       
CONECT   54   51                                                            
CONECT   55    1   53                                                       
CONECT   56   52   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59    1   21   58                                                  
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

View in JSmol

Synonyms

Value	Source
3-trans-Decenoyl-CoA	ChEBI
3-trans-Decenoyl-coenzyme A	ChEBI
trans-3-Decenoyl-coenzyme A	ChEBI
trans-Dec-3-enoyl-coenzyme A	ChEBI
(e)-S-3-Decenoate	HMDB
(e)-S-3-Decenoate CoA	HMDB
(e)-S-3-Decenoate coenzyme A	HMDB
(e)-S-3-Decenoic acid	HMDB
S-(3E)-3-Decenoate	HMDB
S-(3E)-3-DecenoateCoA	HMDB
S-(3E)-3-Decenoatecoenzyme A	HMDB
S-(3E)-3-Decenoic acid	HMDB

Chemical Formula

C₃₁H₅₂N₇O₁₇P₃S

Average Mass

919.7680 Da

Monoisotopic Mass

919.23532 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(3E)-dec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

3-trans-decenoyl-coa

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](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=C(N)N=CN=C12

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/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1

InChI Key

CQGVNMQHZQJNII-ZJZQAHHTSA-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 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

3-enoyl 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

medium-chain fatty acyl-CoA (CHEBI:29126 )
trans-3-enoyl-CoA (CHEBI:29126 )

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	0.99	ALOGPS
logP	-3.5	ChemAxon
logS	-2.5	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	27	ChemAxon
Refractivity	210.16 m³·mol⁻¹	ChemAxon
Polarizability	85.92 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

HMDB0002137

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022862

KNApSAcK ID

Not Available

Chemspider ID

13148715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6504

PubChem Compound

16019966

PDB ID

Not Available

ChEBI ID

29126

Good Scents ID

Not Available

References

General References

Showing NP-Card for trans-3-Decenoyl-CoA (NP0086880)

MOL for NP0086880 (trans-3-Decenoyl-CoA)

3D MOL for NP0086880 (trans-3-Decenoyl-CoA)

3D SDF for NP0086880 (trans-3-Decenoyl-CoA)

3D-SDF for NP0086880 (trans-3-Decenoyl-CoA)

PDB for NP0086880 (trans-3-Decenoyl-CoA)

3D PDB for NP0086880 (trans-3-Decenoyl-CoA)

SMILES for NP0086880 (trans-3-Decenoyl-CoA)

INCHI for NP0086880 (trans-3-Decenoyl-CoA)

Structure for NP0086880 (trans-3-Decenoyl-CoA)

3D Structure for NP0086880 (trans-3-Decenoyl-CoA)