MiMeDB: Showing metabocard for 7-Methyl-3-oxo-6-octenoyl-CoA (MMDBc0030032)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:51:21 UTC

Update Date

2022-08-31 17:38:53 UTC

MiMeDB ID

MMDBc0030032

Metabolite Identification

Common Name

7-Methyl-3-oxo-6-octenoyl-CoA

Description

7-methyl-3-oxo-6-octenoyl-coa belongs to the class of Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209272D          

 64 66  0  0  0  0            999 V2000
   -3.7792   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   23.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668   19.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6815   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0410   26.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   23.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7945   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3467   26.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   23.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9784   23.3416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1003   26.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2604   25.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179   24.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7678   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279   25.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930   26.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   25.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3509   23.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   17.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848   22.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888   21.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   21.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   21.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3832   22.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   22.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   19.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3109   24.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499   22.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   21.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   21.9826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   22.0271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   20.7896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   17.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   22.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   23.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5535   22.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   18.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   24.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  1  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 14  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 10  1  4  0  0  0
 32 20  2  0  0  0  0
 33  9  1  4  0  0  0
 33 28  2  0  0  0  0
 34 15  2  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 35 27  2  0  0  0  0
 36 16  2  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 18  2  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 23 41  1  6  0  0  0
 42 25  1  0  0  0  0
 43 28  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 19  1  0  0  0  0
 53 29  1  0  0  0  0
 24 54  1  6  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 11  1  0  0  0  0
 59 21  1  0  0  0  0
 19 60  1  6  0  0  0
 23 61  1  1  0  0  0
 24 62  1  1  0  0  0
 63 25  1  0  0  0  0
 29 64  1  6  0  0  0
M  END


  Mrv0541 08131209272D          

 64 66  0  0  0  0            999 V2000
   -3.7792   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   23.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668   19.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6815   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0410   26.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   23.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7945   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3467   26.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   23.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9784   23.3416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1003   26.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2604   25.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179   24.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7678   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279   25.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930   26.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   25.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3509   23.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   17.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848   22.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888   21.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   21.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   21.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3832   22.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   22.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   19.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3109   24.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499   22.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   21.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   21.9826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   22.0271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   20.7896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   17.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   22.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   23.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5535   22.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   18.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   24.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  1  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 23  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30 14  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 10  1  4  0  0  0
 32 20  2  0  0  0  0
 33  9  1  4  0  0  0
 33 28  2  0  0  0  0
 34 15  2  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 35 27  2  0  0  0  0
 36 16  2  0  0  0  0
 36 22  1  0  0  0  0
 37 16  1  0  0  0  0
 37 27  1  0  0  0  0
 29 37  1  1  0  0  0
 38 18  2  0  0  0  0
 39 20  1  0  0  0  0
 40 21  2  0  0  0  0
 23 41  1  6  0  0  0
 42 25  1  0  0  0  0
 43 28  1  0  0  0  0
 51 13  1  0  0  0  0
 52 14  1  0  0  0  0
 53 19  1  0  0  0  0
 53 29  1  0  0  0  0
 24 54  1  6  0  0  0
 56 44  1  0  0  0  0
 56 45  1  0  0  0  0
 56 46  2  0  0  0  0
 56 54  1  0  0  0  0
 57 47  1  0  0  0  0
 57 48  2  0  0  0  0
 57 51  1  0  0  0  0
 57 55  1  0  0  0  0
 58 49  1  0  0  0  0
 58 50  2  0  0  0  0
 58 52  1  0  0  0  0
 58 55  1  0  0  0  0
 59 11  1  0  0  0  0
 59 21  1  0  0  0  0
 19 60  1  6  0  0  0
 23 61  1  1  0  0  0
 24 62  1  1  0  0  0
 63 25  1  0  0  0  0
 29 64  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030032

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC=C(C)C)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1

> <INCHI_KEY>
LPMIXVANMSEERY-YUXRTGJASA-N

> <FORMULA>
C30H48N7O18P3S

> <MOLECULAR_WEIGHT>
919.725

> <EXACT_MASS>
919.198937993

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
84.5499945765118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-3.1986878015534863

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8332589848110352

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251641134169536

> <JCHEM_PKA_STRONGEST_BASIC>
4.792636079701258

> <JCHEM_POLAR_SURFACE_AREA>
387.68000000000006

> <JCHEM_REFRACTIVITY>
206.97510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-3-oxo-6-octenoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
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HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
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HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
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HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   57  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   58  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   59  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5    6    7                                                       
CONECT    6    5   17                                                       
CONECT    7    5   18                                                       
CONECT    8    9   20                                                       
CONECT    9    8   33                                                       
CONECT   10   11   32                                                       
CONECT   11   10   59                                                       
CONECT   12   18   21                                                       
CONECT   13   19   51                                                       
CONECT   14   30   52                                                       
CONECT   15   34   35                                                       
CONECT   16   36   37                                                       
CONECT   17    1    2    6                                                  
CONECT   18    7   12   38                                                  
CONECT   19   13   24   53   60                                             
CONECT   20    8   32   39                                                  
CONECT   21   12   40   59                                                  
CONECT   22   26   27   36                                                  
CONECT   23   24   29   41   61                                             
CONECT   24   19   23   54   62                                             
CONECT   25   28   30   42   63                                             
CONECT   26   22   31   34                                                  
CONECT   27   22   35   37                                                  
CONECT   28   25   33   43                                                  
CONECT   29   23   37   53   64                                             
CONECT   30    3    4   14   25                                             
CONECT   31   26                                                            
CONECT   32   10   20                                                       
CONECT   33    9   28                                                       
CONECT   34   15   26                                                       
CONECT   35   15   27                                                       
CONECT   36   16   22                                                       
CONECT   37   16   27   29                                                  
CONECT   38   18                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
CONECT   43   28                                                            
CONECT   44   56                                                            
CONECT   45   56                                                            
CONECT   46   56                                                            
CONECT   47   57                                                            
CONECT   48   57                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   13   57                                                       
CONECT   52   14   58                                                       
CONECT   53   19   29                                                       
CONECT   54   24   56                                                       
CONECT   55   57   58                                                       
CONECT   56   44   45   46   54                                             
CONECT   57   47   48   51   55                                             
CONECT   58   49   50   52   55                                             
CONECT   59   11   21                                                       
CONECT   60   19                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈N₇O₁₈P₃S

Average Molecular Weight

919.725

Monoisotopic Molecular Weight

919.198937993

IUPAC Name

4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

7-methyl-3-oxo-6-octenoyl-coa

CAS Registry Number

Not Available

SMILES

[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC=C(C)C)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1

InChI Key

LPMIXVANMSEERY-YUXRTGJASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a medium aliphatic chain of 6 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain fatty acyl 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

organic molecule (CHEBI:80513 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	5.88 g/L	ALOGPS
logP	0.37	ALOGPS
logP	-3.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	387.68 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	206.98 m³·mol⁻¹	ChemAxon
Polarizability	84.55 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1890000202-a0bb370eccbf78a2326d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002r-1980100000-d1a2b501ec59fa04091c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2950000000-8059b98c92ba27b331c2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-1030-2910021213-d8b164570a2ec7a35673	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2910110001-a5a8add473d76c902eb1	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-057i-5900100000-47ccececa566520b5663	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

Not Available

KEGG Compound ID

C16466

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724757

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for 7-Methyl-3-oxo-6-octenoyl-CoA (MMDBc0030032)

MOL for #<Metabolite:0x000055b76dea7ca0>

3D MOL for #<Metabolite:0x000055b76dea7ca0>

3D SDF for #<Metabolite:0x000055b76dea7ca0>

3D-SDF for #<Metabolite:0x000055b76dea7ca0>

PDB for #<Metabolite:0x000055b76dea7ca0>

3D PDB for #<Metabolite:0x000055b76dea7ca0>

SMILES for #<Metabolite:0x000055b76dea7ca0>

INCHI for #<Metabolite:0x000055b76dea7ca0>

Structure for #<Metabolite:0x000055b76dea7ca0>

3D Structure for #<Metabolite:0x000055b76dea7ca0>