MiMeDB: Showing metabocard for Alpha-Linolenoyl-CoA (MMDBc0048667)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:06:29 UTC

Update Date

2024-04-30 20:37:06 UTC

Metabolite ID

MMDBc0048667

Metabolite Identification

Common Name

Alpha-Linolenoyl-CoA

Description

alpha-linolenoyl-CoA(4-), also known as (omega-3)-linolenoyl-CoA(4-) or a-linolenoyl-coenzyme A(4-), belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on alpha-linolenoyl-CoA(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200062D          

127129  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
   11.2743    1.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9888    0.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013    1.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7033    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3330   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0735   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7880    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0475    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8467    0.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8467    1.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5611    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1909   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9314   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2756    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6459    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9054    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9901    0.3762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7046    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7046    1.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0488   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7893   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1335    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    1.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480    1.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4777   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2182   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5624    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1944    1.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7057    1.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2769    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9066   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6472   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9914    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7144    1.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0263    1.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7059    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3356   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
   24.1348    0.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4203    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1348    2.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7059    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9867    2.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4203    2.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7059    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1184    3.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9914    3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9914    4.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2769    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    2.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2706    2.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5624    3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5624    4.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1335    3.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3177    2.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0355    2.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1335    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6313    2.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3858    1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3093    1.5777    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
   10.9723    0.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1309   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487   -0.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.1145   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
  3 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
 75 78  1  0  0  0  0
 74 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
 74 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  2  0  0  0  0
 87 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 91 93  2  0  0  0  0
 91 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 95 97  1  0  0  0  0
 98 95  1  1  0  0  0
 98 99  1  6  0  0  0
 98100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  6  0  0  0
101103  1  1  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
104106  2  0  0  0  0
106107  1  0  0  0  0
107108  2  0  0  0  0
108109  1  0  0  0  0
109110  2  0  0  0  0
110111  1  0  0  0  0
110112  1  0  0  0  0
112113  2  0  0  0  0
103113  1  0  0  0  0
107113  1  0  0  0  0
108114  1  0  0  0  0
114115  1  0  0  0  0
114116  1  0  0  0  0
101117  1  0  0  0  0
117118  1  1  0  0  0
117119  1  6  0  0  0
119120  1  0  0  0  0
117121  1  0  0  0  0
 98121  1  0  0  0  0
121122  1  1  0  0  0
121123  1  1  0  0  0
123124  1  0  0  0  0
124125  1  0  0  0  0
124126  1  0  0  0  0
124127  2  0  0  0  0
M  CHG  4  88  -1  92  -1 125  -1 126  -1
M  END


  Mrv1652304302200062D          

127129  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
   11.2743    1.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9888    0.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4013    1.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7033    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3330   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0735   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7880    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0475    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8467    0.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8467    1.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5611    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1909   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9314   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2756    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6459    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9054    1.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9901    0.3762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7046    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7046    1.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0488   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7893   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1335    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    1.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480    1.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4777   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2182   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5624    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1944    1.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7057    1.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2769    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9066   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6472   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9914    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7144    1.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0263    1.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7059    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3356   -0.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
   24.1348    0.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4203    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1348    2.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7059    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9867    2.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4203    2.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7059    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1184    3.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9914    3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9914    4.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2769    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    2.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2706    2.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5624    3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5624    4.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1335    3.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8480    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3177    2.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0355    2.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1335    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6313    2.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3858    1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3093    1.5777    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
   10.9723    0.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1309   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8487   -0.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    0.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.1145   -0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  1  0  0  0  0
  3 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
 75 78  1  0  0  0  0
 74 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
 74 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  2  0  0  0  0
 87 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 91 93  2  0  0  0  0
 91 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 95 97  1  0  0  0  0
 98 95  1  1  0  0  0
 98 99  1  6  0  0  0
 98100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  6  0  0  0
101103  1  1  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
104106  2  0  0  0  0
106107  1  0  0  0  0
107108  2  0  0  0  0
108109  1  0  0  0  0
109110  2  0  0  0  0
110111  1  0  0  0  0
110112  1  0  0  0  0
112113  2  0  0  0  0
103113  1  0  0  0  0
107113  1  0  0  0  0
108114  1  0  0  0  0
114115  1  0  0  0  0
114116  1  0  0  0  0
101117  1  0  0  0  0
117118  1  1  0  0  0
117119  1  6  0  0  0
119120  1  0  0  0  0
117121  1  0  0  0  0
 98121  1  0  0  0  0
121122  1  1  0  0  0
121123  1  1  0  0  0
123124  1  0  0  0  0
124125  1  0  0  0  0
124126  1  0  0  0  0
124127  2  0  0  0  0
M  CHG  4  88  -1  92  -1 125  -1 126  -1
M  END
> <DATABASE_ID>
MMDBc0048667

> <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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[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/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1

> <INCHI_KEY>
OMKFKBGZHNJNEX-PQBHNYBOSA-J

> <FORMULA>
C39H60N7O17P3S

> <MOLECULAR_WEIGHT>
1023.92

> <EXACT_MASS>
1023.300119988

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
100.2700030471648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
0.40168173885203867

> <ALOGPS_LOGS>
-3.19

> <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>
244.7129000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[(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      34.382   2.242   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      37.050   2.242   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      37.050   0.702   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      36.358  -0.674   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      37.741  -0.674   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      38.383   1.472   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      39.563   2.462   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      38.651   2.989   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      39.717   0.702   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      39.026  -0.674   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      40.408  -0.674   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      41.051   1.472   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      42.400   2.214   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      41.116   3.011   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0      42.384   0.702   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      41.693  -0.674   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      43.075  -0.674   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0      43.718   1.472   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      45.052   0.702   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0      43.718   3.012   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      45.052   3.782   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0      42.384   3.782   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      41.042   4.537   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      43.718   4.552   0.000  0.00  0.00           H+0
HETATM   56  C   UNK     0      42.384   5.322   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      43.154   6.656   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0      41.051   6.092   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      41.051   7.632   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0      39.717   5.322   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      38.380   4.557   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      39.705   3.782   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0      38.383   6.092   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      38.383   7.632   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0      37.050   5.322   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0      35.716   6.092   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0      37.050   3.782   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      36.060   4.962   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      35.533   4.050   0.000  0.00  0.00           H+0
HETATM   70  C   UNK     0      35.716   3.012   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      34.778   4.234   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      34.320   3.663   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      34.177   2.945   0.000  0.00  0.00           H+0
HETATM   74  C   UNK     0      18.378   0.702   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      17.608   2.036   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0      18.942   2.806   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      16.838   3.370   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      16.274   1.266   0.000  0.00  0.00           H+0
HETATM   79  C   UNK     0      19.148  -0.632   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0      17.814  -1.402   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      19.918  -1.965   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      20.482   0.138   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0      17.044  -0.068   0.000  0.00  0.00           C+0
HETATM   84  H   UNK     0      15.597  -0.595   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      16.518  -1.515   0.000  0.00  0.00           H+0
HETATM   86  O   UNK     0      15.711   0.702   0.000  0.00  0.00           O+0
HETATM   87  P   UNK     0      14.377  -0.068   0.000  0.00  0.00           P+0
HETATM   88  O   UNK     0      13.607   1.266   0.000  0.00  0.00           O-1
HETATM   89  O   UNK     0      15.147  -1.402   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      13.043  -0.838   0.000  0.00  0.00           O+0
HETATM   91  P   UNK     0      11.710  -0.068   0.000  0.00  0.00           P+0
HETATM   92  O   UNK     0      12.480   1.266   0.000  0.00  0.00           O-1
HETATM   93  O   UNK     0      10.940  -1.402   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      10.376   0.702   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       9.042  -0.068   0.000  0.00  0.00           C+0
HETATM   96  H   UNK     0       8.351  -1.444   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.733  -1.444   0.000  0.00  0.00           H+0
HETATM   98  C   UNK     0       7.709   0.702   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0       9.000   1.541   0.000  0.00  0.00           H+0
HETATM  100  O   UNK     0       6.302   0.076   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0       5.271   1.220   0.000  0.00  0.00           C+0
HETATM  102  H   UNK     0       4.433   2.512   0.000  0.00  0.00           H+0
HETATM  103  N   UNK     0       3.740   1.059   0.000  0.00  0.00           N+0
HETATM  104  C   UNK     0       2.970  -0.274   0.000  0.00  0.00           C+0
HETATM  105  H   UNK     0       3.596  -1.681   0.000  0.00  0.00           H+0
HETATM  106  N   UNK     0       1.463   0.046   0.000  0.00  0.00           N+0
HETATM  107  C   UNK     0       1.302   1.577   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0       0.057   2.483   0.000  0.00  0.00           C+0
HETATM  109  N   UNK     0       0.217   4.014   0.000  0.00  0.00           N+0
HETATM  110  C   UNK     0       1.624   4.640   0.000  0.00  0.00           C+0
HETATM  111  H   UNK     0       1.785   6.172   0.000  0.00  0.00           H+0
HETATM  112  N   UNK     0       2.870   3.735   0.000  0.00  0.00           N+0
HETATM  113  C   UNK     0       2.709   2.204   0.000  0.00  0.00           C+0
HETATM  114  N   UNK     0      -1.350   1.856   0.000  0.00  0.00           N+0
HETATM  115  H   UNK     0      -2.596   2.761   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.511   0.325   0.000  0.00  0.00           H+0
HETATM  117  C   UNK     0       6.041   2.554   0.000  0.00  0.00           C+0
HETATM  118  H   UNK     0       7.010   3.751   0.000  0.00  0.00           H+0
HETATM  119  O   UNK     0       5.415   3.961   0.000  0.00  0.00           O+0
HETATM  120  H   UNK     0       4.784   5.366   0.000  0.00  0.00           H+0
HETATM  121  C   UNK     0       7.548   2.234   0.000  0.00  0.00           C+0
HETATM  122  H   UNK     0       6.403   1.203   0.000  0.00  0.00           H+0
HETATM  123  O   UNK     0       8.692   3.264   0.000  0.00  0.00           O+0
HETATM  124  P   UNK     0      10.157   2.788   0.000  0.00  0.00           P+0
HETATM  125  O   UNK     0       9.681   1.324   0.000  0.00  0.00           O-1
HETATM  126  O   UNK     0      10.633   4.253   0.000  0.00  0.00           O-1
HETATM  127  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   74                                             
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   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67   71   72   73                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   70                                                            
CONECT   74    3   75   79   83                                             
CONECT   75   74   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75                                                            
CONECT   79   74   80   81   82                                             
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   79                                                            
CONECT   83   74   84   85   86                                             
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   83   87                                                       
CONECT   87   86   88   89   90                                             
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   87   91                                                       
CONECT   91   90   92   93   94                                             
CONECT   92   91                                                            
CONECT   93   91                                                            
CONECT   94   91   95                                                       
CONECT   95   94   96   97   98                                             
CONECT   96   95                                                            
CONECT   97   95                                                            
CONECT   98   95   99  100  121                                             
CONECT   99   98                                                            
CONECT  100   98  101                                                       
CONECT  101  100  102  103  117                                             
CONECT  102  101                                                            
CONECT  103  101  104  113                                                  
CONECT  104  103  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104  107                                                       
CONECT  107  106  108  113                                                  
CONECT  108  107  109  114                                                  
CONECT  109  108  110                                                       
CONECT  110  109  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113                                                       
CONECT  113  112  103  107                                                  
CONECT  114  108  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114                                                            
CONECT  117  101  118  119  121                                             
CONECT  118  117                                                            
CONECT  119  117  120                                                       
CONECT  120  119                                                            
CONECT  121  117   98  122  123                                             
CONECT  122  121                                                            
CONECT  123  121  124                                                       
CONECT  124  123  125  126  127                                             
CONECT  125  124                                                            
CONECT  126  124                                                            
CONECT  127  124                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END

Synonyms

Value	Source
(9Z,12Z,15Z)-Octadecatrienoyl-CoA	ChEBI
(9Z,12Z,15Z)-Octadecatrienoyl-CoA(4-)	ChEBI
(9Z,12Z,15Z)-Octadecatrienoyl-coenzyme A(4-)	ChEBI
(Omega-3)-linolenoyl-CoA(4-)	ChEBI
9cis,12cis,15cis-Octadecatrienoyl-CoA(4-)	ChEBI
alpha-Linolenoyl-coenzyme A(4-)	ChEBI
a-Linolenoyl-coenzyme A(4-)	Generator
Α-linolenoyl-coenzyme A(4-)	Generator
a-Linolenoyl-CoA(4-)	Generator
Α-linolenoyl-CoA(4-)	Generator

Molecular Formula

C₃₉H₆₀N₇O₁₇P₃S

Average Mass

1023.92

Monoisotopic Mass

1023.300119988

IUPAC Name

(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl ({[(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-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propyl {[(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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[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/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1

InChI Key

OMKFKBGZHNJNEX-PQBHNYBOSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl 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

polyunsaturated fatty acyl-CoA(4-) (CHEBI:74034 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	3.61	ALOGPS
logP	0.4	ChemAxon
logS	-3.2	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	33	ChemAxon
Refractivity	244.71 m³·mol⁻¹	ChemAxon
Polarizability	100.27 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

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Feces

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0000647	Alpha-Linolenoyl-CoA	Stearidonoyl CoA	fatty acid desaturase 2	VMH	30371894
MMDBr0001110	alpha-Linolenic acid	Alpha-Linolenoyl-CoA	Not Available	VMH	15292367
MMDBr0001162	Alpha-Linolenoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0001580	L-Carnitine	Alpha-linolenyl carnitine	carnitine palmitoyltransferase 1A (liver)	VMH	30371894
MMDBr0001581	Alpha-linolenyl carnitine	L-Carnitine	carnitine palmitoyltransferase 2	VMH	30371894
MMDBr0004522	alpha-Linolenic acid	Alpha-Linolenoyl-CoA	Not Available	VMH	10479480 9784915
MMDBr0005262	Alpha-Linolenoyl-CoA	7,10,13-Hexadecatrienoyl Coenzyme A	acyl-CoA dehydrogenase, very long chain	VMH	20195903 20490924 17143551
MMDBr0009261	Alpha-Linolenoyl-CoA	alpha-Linolenic acid	acyl-CoA thioesterase 1	VMH	30371894
MMDBr0009342	Glycerol 3-phosphate	1-(9Z,12Z,15Z-Octadecatrienoyl)-Glycero-3-Phosphate	1-acylglycerol-3-phosphate O-acyltransferase 6	VMH	30371894
MMDBr0009731	Alpha-Linolenoyl-CoA	Stearidonoyl CoA	fatty acid desaturase 1	VMH	30371894

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
Bacteria	Actinobacteria	1	Human
Bacteria	nah	1
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

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

29368154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71581051

PDB ID

Not Available

ChEBI ID

74034

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Mashek DG, Bornfeldt KE, Coleman RA, Berger J, Bernlohr DA, Black P, DiRusso CC, Farber SA, Guo W, Hashimoto N, Khodiyar V, Kuypers FA, Maltais LJ, Nebert DW, Renieri A, Schaffer JE, Stahl A, Watkins PA, Vasiliou V, Yamamoto TT: Revised nomenclature for the mammalian long-chain acyl-CoA synthetase gene family. J Lipid Res. 2004 Oct;45(10):1958-61. doi: 10.1194/jlr.E400002-JLR200. Epub 2004 Aug 1. [PubMed:15292367 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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 Alpha-Linolenoyl-CoA (MMDBc0048667)

MOL for #<Metabolite:0x0000556b6abca220>

3D MOL for #<Metabolite:0x0000556b6abca220>

3D SDF for #<Metabolite:0x0000556b6abca220>

3D-SDF for #<Metabolite:0x0000556b6abca220>

PDB for #<Metabolite:0x0000556b6abca220>

3D PDB for #<Metabolite:0x0000556b6abca220>

SMILES for #<Metabolite:0x0000556b6abca220>

INCHI for #<Metabolite:0x0000556b6abca220>

Structure for #<Metabolite:0x0000556b6abca220>

3D Structure for #<Metabolite:0x0000556b6abca220>