MiMeDB: Showing metabocard for Methyl-Succinyl Coenzyme A (MMDBc0048623)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:05:20 UTC

Update Date

2022-09-01 02:14:38 UTC

Metabolite ID

MMDBc0048623

Metabolite Identification

Common Name

Methyl-Succinyl Coenzyme A

Description

(2S)-methylsuccinyl-CoA(5-) belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review a small amount of articles have been published on (2S)-methylsuccinyl-CoA(5-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200052D          

 93 95  0  0  1  0            999 V2000
  -12.1591    4.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8735    4.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8735    3.3488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1591    3.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1591    2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1591    2.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4446    3.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0321    4.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7301    2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1004    2.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3599    2.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3012    2.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7288    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288    4.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7288    2.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5977    1.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    1.3969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    2.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    4.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    4.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710    3.3488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5854    2.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5880    2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0005    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.5729    1.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8748    2.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5893    2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.3038    2.9363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -18.6119    3.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0575    2.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6095    3.2139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -21.0588    3.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4300    3.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9820    3.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2241    4.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7357    3.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6494    2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8425    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -23.2015    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.7769    4.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.2472    3.2693    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  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  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
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 28 34  1  0  0  0  0
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 37 38  1  0  0  0  0
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  3 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 53 56  1  0  0  0  0
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 57 58  1  0  0  0  0
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 57 60  1  0  0  0  0
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 64 61  1  1  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  1  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 69 74  1  0  0  0  0
 74 75  1  0  0  0  0
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 76 77  1  0  0  0  0
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 73 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 67 83  1  0  0  0  0
 83 84  1  1  0  0  0
 83 85  1  6  0  0  0
 85 86  1  0  0  0  0
 83 87  1  0  0  0  0
 64 87  1  0  0  0  0
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 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
 90 93  2  0  0  0  0
M  CHG  5  38  -1  54  -1  58  -1  91  -1  92  -1
M  END


  Mrv1652304302200052D          

 93 95  0  0  1  0            999 V2000
  -12.1591    4.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8735    4.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2425    2.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5020    2.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1578    3.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5280    4.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433    2.9363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.5893    2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9596    1.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2191    1.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3038    2.9363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -18.6119    3.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0575    2.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6095    3.2139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -21.0588    3.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4300    3.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9820    3.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2241    4.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7357    3.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.6494    2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8425    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5875    1.6285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -22.1396    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8846    0.2308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9465    1.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2015    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0084    2.1431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2634    2.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -24.5605    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1970    3.9283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -19.6778    4.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5325    4.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8705    5.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3900    3.7568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -20.0031    3.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7769    4.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9923    4.0539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2472    3.2693    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -17.7374    4.8385    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -17.2077    3.7990    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  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 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  2  0  0  0  0
  3 40  1  0  0  0  0
 40 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
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 64 61  1  1  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  1  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 69 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 78 79  2  0  0  0  0
 73 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 67 83  1  0  0  0  0
 83 84  1  1  0  0  0
 83 85  1  6  0  0  0
 85 86  1  0  0  0  0
 83 87  1  0  0  0  0
 64 87  1  0  0  0  0
 87 88  1  1  0  0  0
 87 89  1  1  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 90 92  1  0  0  0  0
 90 93  2  0  0  0  0
M  CHG  5  38  -1  54  -1  58  -1  91  -1  92  -1
M  END
> <DATABASE_ID>
MMDBc0048623

> <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])(C([H])([H])[H])C([H])([H])C([O-])=O)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=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1

> <INCHI_KEY>
OUFHQHVVFSERRI-VKBDFPRVSA-I

> <FORMULA>
C26H37N7O19P3S

> <MOLECULAR_WEIGHT>
876.6

> <EXACT_MASS>
876.110522067

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
76.76339136035166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-5.514001013772819

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.896846567969086

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206802880237403

> <JCHEM_PKA_STRONGEST_BASIC>
3.758914488281136

> <JCHEM_POLAR_SURFACE_AREA>
415.0799999999999

> <JCHEM_REFRACTIVITY>
194.0261

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <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     -22.697   8.561   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0     -24.031   7.791   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -24.031   6.251   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0     -22.697   7.021   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0     -22.697   5.481   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -22.697   3.941   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0     -21.363   6.251   0.000  0.00  0.00           N+0
HETATM    8  H   UNK     0     -20.593   7.585   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0     -20.030   5.481   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0     -20.721   4.105   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0     -19.338   4.105   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0     -18.696   6.251   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0     -18.005   7.627   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0     -19.387   7.627   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0     -17.362   5.481   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -17.362   3.941   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0     -16.029   6.251   0.000  0.00  0.00           N+0
HETATM   18  H   UNK     0     -16.029   7.791   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0     -14.695   5.481   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0     -15.386   4.105   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0     -14.004   4.105   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0     -13.361   6.251   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0     -12.670   7.627   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0     -14.052   7.627   0.000  0.00  0.00           H+0
HETATM   25  S   UNK     0     -12.028   5.481   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0     -10.694   6.251   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.694   7.791   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.360   5.481   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0     -10.694   4.711   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -9.360   3.941   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0     -10.449   2.852   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -8.590   2.607   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.873   4.340   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      -8.026   6.251   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      -7.335   7.627   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.718   7.627   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -6.693   5.481   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.359   6.251   0.000  0.00  0.00           O-1
HETATM   39  O   UNK     0      -6.693   3.941   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -25.364   5.481   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -26.134   6.815   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0     -24.801   7.585   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0     -26.904   8.149   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0     -27.468   6.045   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0     -24.594   4.147   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0     -25.928   3.377   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0     -23.824   2.814   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0     -23.261   4.917   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0     -26.698   4.711   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0     -28.145   4.184   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0     -27.225   3.264   0.000  0.00  0.00           H+0
HETATM   52  O   UNK     0     -28.032   5.481   0.000  0.00  0.00           O+0
HETATM   53  P   UNK     0     -29.365   4.711   0.000  0.00  0.00           P+0
HETATM   54  O   UNK     0     -30.135   6.045   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0     -28.595   3.377   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -30.699   3.941   0.000  0.00  0.00           O+0
HETATM   57  P   UNK     0     -32.033   4.711   0.000  0.00  0.00           P+0
HETATM   58  O   UNK     0     -31.263   6.045   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0     -32.803   3.377   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -33.366   5.481   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -34.700   4.711   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0     -35.391   3.335   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -34.009   3.335   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0     -36.034   5.481   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0     -34.742   6.320   0.000  0.00  0.00           H+0
HETATM   66  O   UNK     0     -37.441   4.855   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -38.471   5.999   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0     -39.310   7.291   0.000  0.00  0.00           H+0
HETATM   69  N   UNK     0     -40.003   5.838   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0     -41.033   6.983   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0     -41.485   8.455   0.000  0.00  0.00           H+0
HETATM   72  N   UNK     0     -42.440   6.356   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0     -42.279   4.825   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -40.773   4.505   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0     -40.297   3.040   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0     -41.327   1.896   0.000  0.00  0.00           C+0
HETATM   77  H   UNK     0     -40.851   0.431   0.000  0.00  0.00           H+0
HETATM   78  N   UNK     0     -42.834   2.216   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0     -43.309   3.680   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0     -44.816   4.001   0.000  0.00  0.00           N+0
HETATM   81  H   UNK     0     -45.292   5.465   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -45.846   2.856   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0     -37.701   7.333   0.000  0.00  0.00           C+0
HETATM   84  H   UNK     0     -36.732   8.530   0.000  0.00  0.00           H+0
HETATM   85  O   UNK     0     -38.327   8.740   0.000  0.00  0.00           O+0
HETATM   86  H   UNK     0     -38.958  10.145   0.000  0.00  0.00           H+0
HETATM   87  C   UNK     0     -36.195   7.013   0.000  0.00  0.00           C+0
HETATM   88  H   UNK     0     -37.339   5.982   0.000  0.00  0.00           H+0
HETATM   89  O   UNK     0     -35.050   8.043   0.000  0.00  0.00           O+0
HETATM   90  P   UNK     0     -33.586   7.567   0.000  0.00  0.00           P+0
HETATM   91  O   UNK     0     -34.062   6.103   0.000  0.00  0.00           O-1
HETATM   92  O   UNK     0     -33.110   9.032   0.000  0.00  0.00           O-1
HETATM   93  O   UNK     0     -32.121   7.091   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   40                                             
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   34                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   28   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    3   41   45   49                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   40   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53                                                       
CONECT   53   52   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61   65   66   87                                             
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   69   83                                             
CONECT   68   67                                                            
CONECT   69   67   70   74                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   79                                                  
CONECT   74   73   69   75                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   73   80                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   67   84   85   87                                             
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85                                                            
CONECT   87   83   64   88   89                                             
CONECT   88   87                                                            
CONECT   89   87   90                                                       
CONECT   90   89   91   92   93                                             
CONECT   91   90                                                            
CONECT   92   90                                                            
CONECT   93   90                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  190    0
END

Synonyms

Value	Source
(2S)-Methylsuccinyl-CoA	ChEBI

Molecular Formula

C₂₆H₃₇N₇O₁₉P₃S

Average Mass

876.6

Monoisotopic Mass

876.110522067

IUPAC Name

Not Available

Traditional Name

Not Available

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])(C([H])([H])[H])C([H])([H])C([O-])=O)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=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1

InChI Key

OUFHQHVVFSERRI-VKBDFPRVSA-I

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 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
Hydroxy fatty acid
Thia fatty acid
Imidolactam
Fatty amide
Alkyl phosphate
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Azole
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid ester
Amino acid
Carboxamide group
Carbothioic s-ester
Amino acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Carbonyl group
Organic oxide
Alcohol
Amine
Organopnictogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl-CoA oxoanion (CHEBI:84866 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.93 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-5.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.76	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	415.08 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	194.03 m³·mol⁻¹	ChemAxon
Polarizability	76.76 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	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

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	Reaction Type	Data Source	Reference
MMDBr0008655	Ethylmalonyl Coenzyme A	Methyl-Succinyl Coenzyme A	Not Available		VMH	30371894
MMDBr0008656	Methyl-Succinyl Coenzyme A	Methylsuccinic acid	Not Available		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	Microbial Links
Bacteria	Proteobacteria	3

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
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

34999536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90659890

PDB ID

Not Available

ChEBI ID

84866

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 Methyl-Succinyl Coenzyme A (MMDBc0048623)

MOL for #<Metabolite:0x00007f6679a6d8f8>

3D MOL for #<Metabolite:0x00007f6679a6d8f8>

3D SDF for #<Metabolite:0x00007f6679a6d8f8>

3D-SDF for #<Metabolite:0x00007f6679a6d8f8>

PDB for #<Metabolite:0x00007f6679a6d8f8>

3D PDB for #<Metabolite:0x00007f6679a6d8f8>

SMILES for #<Metabolite:0x00007f6679a6d8f8>

INCHI for #<Metabolite:0x00007f6679a6d8f8>

Structure for #<Metabolite:0x00007f6679a6d8f8>

3D Structure for #<Metabolite:0x00007f6679a6d8f8>