MiMeDB: Showing metabocard for (3E)-Decenoyl-CoA (MMDBc0057150)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-09 19:16:31 UTC

Update Date

2024-04-20 06:11:28 UTC

Metabolite ID

MMDBc0057150

Metabolite Identification

Common Name

(3E)-Decenoyl-CoA

Description

trans-dec-3-enoyl-CoA(4-), also known as (3E)-decenoyl-CoA, 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. Based on a literature review very few articles have been published on trans-dec-3-enoyl-CoA(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200072D          

107109  0  0  1  0            999 V2000
   11.2743    2.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5598    1.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2743   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4013    1.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1335    1.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2769    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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103104  1  0  0  0  0
104105  1  0  0  0  0
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104107  2  0  0  0  0
M  CHG  4  68  -1  72  -1 105  -1 106  -1
M  END


  Mrv1652304302200072D          

107109  0  0  1  0            999 V2000
   11.2743    2.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5598    1.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5598    0.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.0761   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4203    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7906    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0501    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1348    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7223   -0.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8493   -0.0363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5473    1.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8454    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4329    1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473    1.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    1.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7184    0.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2579   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434   -0.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6704   -1.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3557   -0.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7020   -0.0363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    0.6781    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    6.2730   -0.0363    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    0.6781    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8605   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -0.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143   -0.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    0.3762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8215    0.8255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    0.6537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3746    1.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034    0.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -0.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    1.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    2.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564    3.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    2.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    1.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096    0.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.3682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7556    2.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    2.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    1.1966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4303    0.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411    1.4937    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    0.7091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6960    2.2783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2257    1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 54 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 78 75  1  1  0  0  0
 78 79  1  6  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  6  0  0  0
 81 83  1  1  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 86 87  1  0  0  0  0
 87 88  2  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
 92 93  2  0  0  0  0
 83 93  1  0  0  0  0
 87 93  1  0  0  0  0
 88 94  1  0  0  0  0
 94 95  1  0  0  0  0
 94 96  1  0  0  0  0
 81 97  1  0  0  0  0
 97 98  1  1  0  0  0
 97 99  1  6  0  0  0
 99100  1  0  0  0  0
 97101  1  0  0  0  0
 78101  1  0  0  0  0
101102  1  1  0  0  0
101103  1  1  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
104106  1  0  0  0  0
104107  2  0  0  0  0
M  CHG  4  68  -1  72  -1 105  -1 106  -1
M  END
> <DATABASE_ID>
MMDBc0057150

> <DATABASE_NAME>
MIME

> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[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/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)/p-4/b10-9+/t20-,24-,25-,26+,30-/m1/s1

> <INCHI_KEY>
CQGVNMQHZQJNII-ZJZQAHHTSA-J

> <FORMULA>
C31H48N7O17P3S

> <MOLECULAR_WEIGHT>
915.74

> <EXACT_MASS>
915.206219601

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
86.4578954806343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[2-({2-[(3E)-dec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
-2.4310242678146268

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
374.95

> <JCHEM_REFRACTIVITY>
205.67170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[2-({2-[(3E)-dec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  H   UNK     0      21.045   3.782   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0      19.712   3.012   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.712   1.472   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      21.045   2.242   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      21.045   0.702   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.045  -0.838   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      22.379   1.472   0.000  0.00  0.00           N+0
HETATM    8  H   UNK     0      23.149   2.806   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      23.713   0.702   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      23.022  -0.674   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0      24.404  -0.674   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      25.046   1.472   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      25.738   2.848   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      24.355   2.848   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      26.380   0.702   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      26.380  -0.838   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      27.714   1.472   0.000  0.00  0.00           N+0
HETATM   18  H   UNK     0      27.714   3.012   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      29.047   0.702   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      28.356  -0.674   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      29.739  -0.674   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      30.381   1.472   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      31.072   2.848   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      29.690   2.848   0.000  0.00  0.00           H+0
HETATM   25  S   UNK     0      31.715   0.702   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      33.049   1.472   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      33.049   3.012   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      34.382   0.702   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      33.691  -0.674   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      35.073  -0.674   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      35.716   1.472   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      35.716   3.012   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      37.050   0.702   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      37.050  -0.838   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      38.383   1.472   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      39.074   2.848   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      37.692   2.848   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      39.717   0.702   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      39.026  -0.674   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      40.408  -0.674   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      41.051   1.472   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      41.742   2.848   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      40.359   2.848   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0      42.384   0.702   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0      41.693  -0.674   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      43.075  -0.674   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0      43.718   1.472   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      44.409   2.848   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      43.027   2.848   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0      45.052   0.702   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0      44.282  -0.632   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      46.385  -0.068   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      45.822   2.036   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0      18.378   0.702   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.608   2.036   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      18.942   2.806   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      16.838   3.370   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      16.274   1.266   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0      19.148  -0.632   0.000  0.00  0.00           C+0
HETATM   60  H   UNK     0      17.814  -1.402   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      19.918  -1.965   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      20.482   0.138   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0      17.044  -0.068   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      15.597  -0.595   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      16.518  -1.515   0.000  0.00  0.00           H+0
HETATM   66  O   UNK     0      15.711   0.702   0.000  0.00  0.00           O+0
HETATM   67  P   UNK     0      14.377  -0.068   0.000  0.00  0.00           P+0
HETATM   68  O   UNK     0      13.607   1.266   0.000  0.00  0.00           O-1
HETATM   69  O   UNK     0      15.147  -1.402   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      13.043  -0.838   0.000  0.00  0.00           O+0
HETATM   71  P   UNK     0      11.710  -0.068   0.000  0.00  0.00           P+0
HETATM   72  O   UNK     0      12.480   1.266   0.000  0.00  0.00           O-1
HETATM   73  O   UNK     0      10.940  -1.402   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      10.376   0.702   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       9.042  -0.068   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0       8.351  -1.444   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.733  -1.444   0.000  0.00  0.00           H+0
HETATM   78  C   UNK     0       7.709   0.702   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0       9.000   1.541   0.000  0.00  0.00           H+0
HETATM   80  O   UNK     0       6.302   0.076   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       5.271   1.220   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0       4.433   2.512   0.000  0.00  0.00           H+0
HETATM   83  N   UNK     0       3.740   1.059   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0       2.970  -0.274   0.000  0.00  0.00           C+0
HETATM   85  H   UNK     0       3.596  -1.681   0.000  0.00  0.00           H+0
HETATM   86  N   UNK     0       1.463   0.046   0.000  0.00  0.00           N+0
HETATM   87  C   UNK     0       1.302   1.577   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       0.057   2.483   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0       0.217   4.014   0.000  0.00  0.00           N+0
HETATM   90  C   UNK     0       1.624   4.640   0.000  0.00  0.00           C+0
HETATM   91  H   UNK     0       1.785   6.172   0.000  0.00  0.00           H+0
HETATM   92  N   UNK     0       2.870   3.735   0.000  0.00  0.00           N+0
HETATM   93  C   UNK     0       2.709   2.204   0.000  0.00  0.00           C+0
HETATM   94  N   UNK     0      -1.350   1.856   0.000  0.00  0.00           N+0
HETATM   95  H   UNK     0      -2.596   2.761   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.511   0.325   0.000  0.00  0.00           H+0
HETATM   97  C   UNK     0       6.041   2.554   0.000  0.00  0.00           C+0
HETATM   98  H   UNK     0       7.010   3.751   0.000  0.00  0.00           H+0
HETATM   99  O   UNK     0       5.415   3.961   0.000  0.00  0.00           O+0
HETATM  100  H   UNK     0       4.784   5.366   0.000  0.00  0.00           H+0
HETATM  101  C   UNK     0       7.548   2.234   0.000  0.00  0.00           C+0
HETATM  102  H   UNK     0       6.403   1.203   0.000  0.00  0.00           H+0
HETATM  103  O   UNK     0       8.692   3.264   0.000  0.00  0.00           O+0
HETATM  104  P   UNK     0      10.157   2.788   0.000  0.00  0.00           P+0
HETATM  105  O   UNK     0       9.681   1.324   0.000  0.00  0.00           O-1
HETATM  106  O   UNK     0      10.633   4.253   0.000  0.00  0.00           O-1
HETATM  107  O   UNK     0      11.621   2.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   54                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
CONECT   54    3   55   59   63                                             
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55                                                            
CONECT   59   54   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59                                                            
CONECT   63   54   64   65   66                                             
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   63   67                                                       
CONECT   67   66   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67   71                                                       
CONECT   71   70   72   73   74                                             
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   71   75                                                       
CONECT   75   74   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75   79   80  101                                             
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82   83   97                                             
CONECT   82   81                                                            
CONECT   83   81   84   93                                                  
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   88   93                                                  
CONECT   88   87   89   94                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93                                                       
CONECT   93   92   83   87                                                  
CONECT   94   88   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94                                                            
CONECT   97   81   98   99  101                                             
CONECT   98   97                                                            
CONECT   99   97  100                                                       
CONECT  100   99                                                            
CONECT  101   97   78  102  103                                             
CONECT  102  101                                                            
CONECT  103  101  104                                                       
CONECT  104  103  105  106  107                                             
CONECT  105  104                                                            
CONECT  106  104                                                            
CONECT  107  104                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  218    0
END

Synonyms

Value	Source
(3E)-Decenoyl-CoA	ChEBI
trans-3-Decenoyl-CoA(4-)	ChEBI

Molecular Formula

C₃₁H₄₈N₇O₁₇P₃S

Average Mass

915.74

Monoisotopic Mass

915.206219601

IUPAC Name

(3R)-3-{[2-({2-[(3E)-dec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

Traditional Name

(3R)-3-{[2-({2-[(3E)-dec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[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/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)/p-4/b10-9+/t20-,24-,25-,26+,30-/m1/s1

InChI Key

CQGVNMQHZQJNII-ZJZQAHHTSA-J

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
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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

trans-3-enoyl-CoA(4-) (CHEBI:84793 )
4-saturated-trans-3-enoyl-CoA(4-) (CHEBI:84793 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.35 g/L	ALOGPS
logP	1.66	ALOGPS
logP	-2.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	374.95 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	205.67 m³·mol⁻¹	ChemAxon
Polarizability	86.46 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34999531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90657610

PDB ID

Not Available

ChEBI ID

84793

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for (3E)-Decenoyl-CoA (MMDBc0057150)

MOL for #<Metabolite:0x00005634c2b2acd0>

3D MOL for #<Metabolite:0x00005634c2b2acd0>

3D SDF for #<Metabolite:0x00005634c2b2acd0>

3D-SDF for #<Metabolite:0x00005634c2b2acd0>

PDB for #<Metabolite:0x00005634c2b2acd0>

3D PDB for #<Metabolite:0x00005634c2b2acd0>

SMILES for #<Metabolite:0x00005634c2b2acd0>

INCHI for #<Metabolite:0x00005634c2b2acd0>

Structure for #<Metabolite:0x00005634c2b2acd0>

3D Structure for #<Metabolite:0x00005634c2b2acd0>