Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (111)transporters (1) Show 112 proteins XML

enzymes (111)transporters (1) Show 112 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:09 UTC

HMDB ID

HMDB0001290

Secondary Accession Numbers

HMDB01290

Metabolite Identification

Common Name

Glutaconyl-CoA

Description

Glutaconyl-CoA (CAS: 6712-05-6), also known as 4-carboxybut-2-enoyl-CoA, belongs to the class of organic compounds known as 2-enoyl CoAs. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. Thus, glutaconyl-CoA is considered to be a fatty ester lipid molecule. Glutaconyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Glutaconyl-CoA is a substrate for glutaryl-CoA dehydrogenase.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305062018312D          

 56 58  0  0  1  0            999 V2000
   27.2168   -1.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5494   -0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9619   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8819   -1.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1369   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4468   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4711   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7566   -5.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3277   -5.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -3.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3561   -3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4995   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3725   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1975   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3560   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8639   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0973   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8268   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4769   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -3.6121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -4.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0014   -1.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3370   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3290   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1575   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3291   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -2.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7579   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9284   -5.3760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3573   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7863   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2152   -5.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 55  1  0  0  0  0
 55 54  2  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0001290
     RDKit          3D
Glutaconyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
    0.9137    3.1246    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.8685    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.4557    3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.8728    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    0.6292    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.3653    1.5924 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7469   -1.5324    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.9870    2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.4843    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.4448   -0.8642 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5328   -1.8861   -0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    0.0417   -2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.2039   -1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352   -1.1914   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.8532   -1.2110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5558   -1.8634   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7555   -1.2640   -1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8973   -1.9114   -0.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341   -2.9520    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2087   -3.2326    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3743   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3773   -2.2412   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2430   -3.0871    0.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9277   -1.2880   -0.8393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1185   -0.4956   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7835   -0.6068   -1.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1722   -1.5578   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6750    0.1954   -0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9415    0.9914   -1.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1871    0.2971   -0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6506    1.5219   -0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    2.1881    0.8303 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0978    1.3280    1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    3.7501    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    2.2153    1.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    2.3771    0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4466    3.4988    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.4581    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.5430    1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.3928   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.3948   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -1.4217   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803   -2.0159   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -3.1859   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -1.0178   -1.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217   -0.0561   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    0.3582   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.7245   -0.4909 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278    1.3083   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8110    1.8016   -2.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6291    0.4345   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4920   -0.1021    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6035   -1.0064    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7044   -1.0179   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385    0.0364   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042   -1.9707   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    3.1097    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    4.0506    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    3.1221    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.7814    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.3768    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    2.0297    4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -0.1109    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    1.1320    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -0.2923    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.0021   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -2.1635   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.3898    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7808   -0.6505   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8483   -1.3470   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0238   -3.4333    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1575   -3.1893    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9736   -3.6142    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5436    0.2961   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3028    0.3834    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    1.4302   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    0.0051    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    4.2111    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    2.9900    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    2.7209   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    3.9921    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.2714   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.8806    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    0.3056   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -2.2478   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.0657   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.9112   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -0.1931   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    0.9343   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.6393    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.5736    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385    0.1844   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6349    0.0939    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2262   -2.0138    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9082   -0.5426    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   -2.8125   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  6
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
 34 78  1  0
 35 79  1  0
 36 80  1  6
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 53 95  1  0
 56 96  1  0
M  END


  Mrv1652305062018312D          

 56 58  0  0  1  0            999 V2000
   27.2168   -1.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5494   -0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9619   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8819   -1.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1369   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4468   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4711   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7566   -5.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3277   -5.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -3.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3561   -3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4995   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3725   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1975   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3560   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8639   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0973   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8268   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4769   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -3.6121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -4.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0014   -1.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3370   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3290   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1575   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3291   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -2.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7579   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9284   -5.3760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3573   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7863   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2152   -5.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 55  1  0  0  0  0
 55 54  2  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001290

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1

> <INCHI_KEY>
URTLOTISFJPPOU-DEGQQWIJSA-N

> <FORMULA>
C26H40N7O19P3S

> <MOLECULAR_WEIGHT>
879.62

> <EXACT_MASS>
879.131254264

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
78.44496377651325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-5-[(2-{3-[(2R)-3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopent-3-enoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-5.3812054371379325

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8976435398939118

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207531711973326

> <JCHEM_PKA_STRONGEST_BASIC>
3.801962341922798

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
188.79560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaconyl-1-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001290
     RDKit          3D
Glutaconyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
    0.9137    3.1246    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.8685    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.4557    3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.8728    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    0.6292    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.3653    1.5924 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7469   -1.5324    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.9870    2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.4843    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.4448   -0.8642 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5328   -1.8861   -0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    0.0417   -2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.2039   -1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352   -1.1914   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.8532   -1.2110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5558   -1.8634   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7555   -1.2640   -1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8973   -1.9114   -0.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341   -2.9520    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2087   -3.2326    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3743   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3773   -2.2412   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2430   -3.0871    0.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9277   -1.2880   -0.8393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1185   -0.4956   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7835   -0.6068   -1.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1722   -1.5578   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6750    0.1954   -0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9415    0.9914   -1.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1871    0.2971   -0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6506    1.5219   -0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    2.1881    0.8303 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0978    1.3280    1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    3.7501    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    2.2153    1.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    2.3771    0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4466    3.4988    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.4581    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.5430    1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.3928   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.3948   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -1.4217   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803   -2.0159   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -3.1859   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -1.0178   -1.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217   -0.0561   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    0.3582   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.7245   -0.4909 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278    1.3083   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8110    1.8016   -2.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6291    0.4345   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4920   -0.1021    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6035   -1.0064    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7044   -1.0179   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385    0.0364   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042   -1.9707   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    3.1097    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    4.0506    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    3.1221    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.7814    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.3768    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    2.0297    4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -0.1109    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    1.1320    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -0.2923    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.0021   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -2.1635   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.3898    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7808   -0.6505   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8483   -1.3470   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0238   -3.4333    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1575   -3.1893    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9736   -3.6142    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5436    0.2961   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3028    0.3834    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    1.4302   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    0.0051    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    4.2111    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    2.9900    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    2.7209   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    3.9921    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.2714   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.8806    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    0.3056   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -2.2478   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.0657   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.9112   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -0.1931   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    0.9343   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.6393    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.5736    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385    0.1844   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6349    0.0939    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2262   -2.0138    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9082   -0.5426    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   -2.8125   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  6
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
 34 78  1  0
 35 79  1  0
 36 80  1  6
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 53 95  1  0
 56 96  1  0
M  END

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  C   UNK     0      50.805  -2.492   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      49.559  -1.587   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      50.329  -3.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      48.313  -2.492   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.789  -3.957   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      51.234  -5.203   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      38.213 -10.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.599 -10.805   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      36.879 -10.805   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      35.545 -10.035   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      34.212 -10.805   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      36.932  -7.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.545  -8.495   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      36.932  -6.185   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      34.265  -6.185   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      35.598  -5.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.266  -3.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.162  -1.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.932  -3.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.702  -1.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.598  -3.875   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.265  -3.105   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      39.599  -3.105   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      42.679  -3.105   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      45.759  -3.105   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      41.139  -1.565   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      41.139  -4.645   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      44.219  -1.565   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      44.219  -4.645   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      41.139  -3.105   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      44.219  -3.105   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      46.848  -2.016   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      47.884  -5.203   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      46.343  -6.743   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      49.424  -6.743   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      47.884  -6.743   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      47.884  -8.283   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      52.269  -2.016   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      53.414  -3.047   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.896  -0.609   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.747  -2.277   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      53.414  -4.587   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      54.427  -0.770   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      56.081  -3.046   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      54.748  -5.356   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      56.081  -4.586   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      57.415  -2.276   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      40.933 -10.035   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      42.267 -12.345   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      42.267 -10.805   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      43.600 -10.035   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      44.934 -10.805   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.268 -10.035   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      47.601 -12.345   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      47.601 -10.805   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      48.935 -10.035   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   55                                                       
CONECT   54   55                                                            
CONECT   55   53   54   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0001290
HETATM    1  C1  UNL     1       0.914   3.125   2.160  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.797   1.868   1.896  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.488   1.456   3.135  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.832   0.873   1.310  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.196   0.629   2.228  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.400  -0.365   1.592  1.00  0.00           P  
HETATM    7  O2  UNL     1      -0.747  -1.532   0.908  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.397  -0.987   2.800  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.303   0.484   0.437  1.00  0.00           O  
HETATM   10  P2  UNL     1      -2.774  -0.445  -0.864  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.533  -1.886  -0.529  1.00  0.00           O  
HETATM   12  O6  UNL     1      -1.837   0.042  -2.204  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.385  -0.204  -1.260  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.235  -1.191  -0.832  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.646  -0.853  -1.211  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.556  -1.863  -0.811  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.756  -1.264  -1.190  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.897  -1.911  -0.588  1.00  0.00           N  
HETATM   19  C8  UNL     1      -9.934  -2.952   0.273  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.209  -3.233   0.588  1.00  0.00           N  
HETATM   21  C9  UNL     1     -12.009  -2.374  -0.069  1.00  0.00           C  
HETATM   22  C10 UNL     1     -13.377  -2.241  -0.087  1.00  0.00           C  
HETATM   23  N3  UNL     1     -14.243  -3.087   0.675  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.928  -1.288  -0.839  1.00  0.00           N  
HETATM   25  C11 UNL     1     -13.118  -0.496  -1.548  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.784  -0.607  -1.543  1.00  0.00           N  
HETATM   27  C12 UNL     1     -11.172  -1.558  -0.798  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.675   0.195  -0.755  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.942   0.991  -1.842  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.187   0.297  -0.389  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.651   1.522  -0.668  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.150   2.188   0.830  1.00  0.00           P  
HETATM   33  O11 UNL     1      -5.098   1.328   1.481  1.00  0.00           O  
HETATM   34  O12 UNL     1      -5.601   3.750   0.519  1.00  0.00           O  
HETATM   35  O13 UNL     1      -7.524   2.215   1.836  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.815   2.377   0.862  1.00  0.00           C  
HETATM   37  O14 UNL     1       3.447   3.499   1.535  1.00  0.00           O  
HETATM   38  C16 UNL     1       3.911   1.458   0.643  1.00  0.00           C  
HETATM   39  O15 UNL     1       5.009   1.543   1.312  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.879   0.393  -0.329  1.00  0.00           N  
HETATM   41  C17 UNL     1       5.047  -0.395  -0.401  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.136  -1.422  -1.477  1.00  0.00           C  
HETATM   43  C19 UNL     1       6.580  -2.016  -1.175  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.591  -3.186  -0.856  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.518  -1.018  -1.322  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.422  -0.056  -1.463  1.00  0.00           C  
HETATM   47  C21 UNL     1       9.093   0.358  -0.113  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.166   1.724  -0.491  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.628   1.308  -1.346  1.00  0.00           C  
HETATM   50  O17 UNL     1      11.811   1.802  -2.514  1.00  0.00           O  
HETATM   51  C23 UNL     1      12.629   0.435  -0.789  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.492  -0.102   0.413  1.00  0.00           C  
HETATM   53  C25 UNL     1      13.604  -1.006   0.927  1.00  0.00           C  
HETATM   54  C26 UNL     1      14.704  -1.018  -0.057  1.00  0.00           C  
HETATM   55  O18 UNL     1      15.438   0.036  -0.010  1.00  0.00           O  
HETATM   56  O19 UNL     1      15.004  -1.971  -0.945  1.00  0.00           O  
HETATM   57  H1  UNL     1       0.676   3.110   3.243  1.00  0.00           H  
HETATM   58  H2  UNL     1       1.473   4.051   1.962  1.00  0.00           H  
HETATM   59  H3  UNL     1       0.020   3.122   1.516  1.00  0.00           H  
HETATM   60  H4  UNL     1       3.574   1.781   3.144  1.00  0.00           H  
HETATM   61  H5  UNL     1       2.506   0.377   3.336  1.00  0.00           H  
HETATM   62  H6  UNL     1       2.060   2.030   4.012  1.00  0.00           H  
HETATM   63  H7  UNL     1       1.377  -0.111   1.234  1.00  0.00           H  
HETATM   64  H8  UNL     1       0.493   1.132   0.310  1.00  0.00           H  
HETATM   65  H9  UNL     1      -2.816  -0.292   3.328  1.00  0.00           H  
HETATM   66  H10 UNL     1      -1.770   1.002  -2.299  1.00  0.00           H  
HETATM   67  H11 UNL     1      -4.975  -2.164  -1.336  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.183  -1.390   0.254  1.00  0.00           H  
HETATM   69  H13 UNL     1      -6.781  -0.651  -2.272  1.00  0.00           H  
HETATM   70  H14 UNL     1      -8.848  -1.347  -2.286  1.00  0.00           H  
HETATM   71  H15 UNL     1      -9.024  -3.433   0.614  1.00  0.00           H  
HETATM   72  H16 UNL     1     -14.157  -3.189   1.711  1.00  0.00           H  
HETATM   73  H17 UNL     1     -14.974  -3.614   0.164  1.00  0.00           H  
HETATM   74  H18 UNL     1     -13.544   0.296  -2.175  1.00  0.00           H  
HETATM   75  H19 UNL     1      -9.303   0.383   0.140  1.00  0.00           H  
HETATM   76  H20 UNL     1      -8.105   1.430  -2.156  1.00  0.00           H  
HETATM   77  H21 UNL     1      -7.054   0.005   0.684  1.00  0.00           H  
HETATM   78  H22 UNL     1      -6.333   4.211   0.032  1.00  0.00           H  
HETATM   79  H23 UNL     1      -7.486   2.990   2.442  1.00  0.00           H  
HETATM   80  H24 UNL     1       2.347   2.721  -0.041  1.00  0.00           H  
HETATM   81  H25 UNL     1       3.970   3.992   0.864  1.00  0.00           H  
HETATM   82  H26 UNL     1       3.035   0.271  -0.896  1.00  0.00           H  
HETATM   83  H27 UNL     1       5.187  -0.881   0.612  1.00  0.00           H  
HETATM   84  H28 UNL     1       5.946   0.306  -0.511  1.00  0.00           H  
HETATM   85  H29 UNL     1       4.439  -2.248  -1.353  1.00  0.00           H  
HETATM   86  H30 UNL     1       5.206  -1.066  -2.482  1.00  0.00           H  
HETATM   87  H31 UNL     1       8.503  -1.911  -0.933  1.00  0.00           H  
HETATM   88  H32 UNL     1       9.269  -0.193  -2.218  1.00  0.00           H  
HETATM   89  H33 UNL     1       7.912   0.934  -1.754  1.00  0.00           H  
HETATM   90  H34 UNL     1       8.219   0.639   0.509  1.00  0.00           H  
HETATM   91  H35 UNL     1       9.590  -0.574   0.208  1.00  0.00           H  
HETATM   92  H36 UNL     1      13.538   0.184  -1.348  1.00  0.00           H  
HETATM   93  H37 UNL     1      11.635   0.094   1.035  1.00  0.00           H  
HETATM   94  H38 UNL     1      13.226  -2.014   1.116  1.00  0.00           H  
HETATM   95  H39 UNL     1      13.908  -0.543   1.892  1.00  0.00           H  
HETATM   96  H40 UNL     1      14.550  -2.813  -1.200  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4   36
CONECT    3   60   61   62
CONECT    4    5   63   64
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   65
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   66
CONECT   13   14
CONECT   14   15   67   68
CONECT   15   16   30   69
CONECT   16   17
CONECT   17   18   28   70
CONECT   18   19   27
CONECT   19   20   20   71
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   72   73
CONECT   24   25   25
CONECT   25   26   74
CONECT   26   27   27
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31   77
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   39   40
CONECT   40   41   82
CONECT   41   42   83   84
CONECT   42   43   85   86
CONECT   43   44   44   45
CONECT   45   46   87
CONECT   46   47   88   89
CONECT   47   48   90   91
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   92
CONECT   52   53   93
CONECT   53   54   94   95
CONECT   54   55   55   56
CONECT   56   96
END

HMDB0001290
     RDKit          3D
Glutaconyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
    0.9137    3.1246    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.8685    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.4557    3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.8728    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    0.6292    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.3653    1.5924 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7469   -1.5324    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.9870    2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.4843    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.4448   -0.8642 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5328   -1.8861   -0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    0.0417   -2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.2039   -1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352   -1.1914   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.8532   -1.2110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5558   -1.8634   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7555   -1.2640   -1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8973   -1.9114   -0.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341   -2.9520    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2087   -3.2326    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3743   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3773   -2.2412   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2430   -3.0871    0.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9277   -1.2880   -0.8393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1185   -0.4956   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7835   -0.6068   -1.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1722   -1.5578   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6750    0.1954   -0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9415    0.9914   -1.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1871    0.2971   -0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6506    1.5219   -0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    2.1881    0.8303 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0978    1.3280    1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    3.7501    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    2.2153    1.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    2.3771    0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4466    3.4988    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.4581    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.5430    1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.3928   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.3948   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -1.4217   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803   -2.0159   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -3.1859   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -1.0178   -1.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217   -0.0561   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    0.3582   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.7245   -0.4909 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278    1.3083   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8110    1.8016   -2.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6291    0.4345   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4920   -0.1021    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6035   -1.0064    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7044   -1.0179   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385    0.0364   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042   -1.9707   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    3.1097    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    4.0506    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    3.1221    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.7814    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.3768    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    2.0297    4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -0.1109    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    1.1320    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -0.2923    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.0021   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -2.1635   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.3898    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7808   -0.6505   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8483   -1.3470   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0238   -3.4333    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1575   -3.1893    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9736   -3.6142    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5436    0.2961   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3028    0.3834    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    1.4302   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    0.0051    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    4.2111    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    2.9900    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    2.7209   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    3.9921    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.2714   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.8806    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    0.3056   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -2.2478   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.0657   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.9112   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -0.1931   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    0.9343   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.6393    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.5736    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385    0.1844   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6349    0.0939    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2262   -2.0138    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9082   -0.5426    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   -2.8125   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  6
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
 34 78  1  0
 35 79  1  0
 36 80  1  6
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 53 95  1  0
 56 96  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Carboxybut-2-enoyl-CoA	ChEBI
Glutaconyl-1-CoA	ChEBI
Glutaconyl-CoA	Kegg
(e)-Glutaconyl-CoA	Kegg
(2E)-4-Carboxybut-2-enoyl-CoA	Kegg
Glutaconyl-coenzyme A	MeSH
Glutaconyl CoA	HMDB
Glutaconyl coenzyme A	HMDB
trans-Glutaconyl CoA	HMDB
trans-Glutaconyl coenzyme A	HMDB
trans-Glutaconyl-CoA	HMDB
trans-Glutaconyl-coenzyme A	HMDB

Chemical Formula

C₂₆H₄₀N₇O₁₉P₃S

Average Molecular Weight

879.62

Monoisotopic Molecular Weight

879.131254264

IUPAC Name

(3E)-5-[(2-{3-[(2R)-3-[({[({[(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)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopent-3-enoic acid

Traditional Name

glutaconyl-1-coa

CAS Registry Number

167357-83-7

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC(O)=O

InChI Identifier

InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1

InChI Key

URTLOTISFJPPOU-DEGQQWIJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Fatty amide
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Carboxamide group
Amino acid or derivatives
Thiocarboxylic acid ester
Carbothioic s-ester
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Sulfenyl compound
Organosulfur compound
Organic nitrogen compound
Alcohol
Amine
Carbonyl group
Primary amine
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glutaconyl-CoA (CHEBI:15497 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0001290)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001290)

Source

Endogenous

Endogenous (HMDB: HMDB0001290)

Animal

Animal (HMDB: HMDB0001290)

Exogenous

Food

Food (HMDB: HMDB0001290)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Exogenous (HMDB: HMDB0001290)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0001290)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0001290)
Lysine Metabolism (PathBank: SMP0002434)

Lipid metabolism pathway (HMDB: HMDB0001290)

Cellular process

Cell signaling (HMDB: HMDB0001290)

Biochemical process

Lipid transport (HMDB: HMDB0001290)

Role

Biological role

Energy source (HMDB: HMDB0001290)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0001290)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.24 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-5.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.8	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	188.8 m³·mol⁻¹	ChemAxon
Polarizability	78.44 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	241.508	30932474
DeepCCS	[M-H]-	239.612	30932474
DeepCCS	[M-2H]-	273.564	30932474
DeepCCS	[M+Na]+	247.584	30932474
AllCCS	[M+H]+	258.3	32859911
AllCCS	[M+H-H2O]+	258.8	32859911
AllCCS	[M+NH4]+	257.7	32859911
AllCCS	[M+Na]+	257.6	32859911
AllCCS	[M-H]-	257.6	32859911
AllCCS	[M+Na-2H]-	261.8	32859911
AllCCS	[M+HCOO]-	266.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.29 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7089 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	559.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1103.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	88.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	369.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	421.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	929.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	690.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	257.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	746.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	269.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	530.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	397.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	521.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glutaconyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC(O)=O	6601.6	Standard polar	33892256
Glutaconyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC(O)=O	4338.1	Standard non polar	33892256
Glutaconyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC(O)=O	6917.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 10V, Positive-QTOF	splash10-000i-1912000130-bad2528f55845486ec97	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 20V, Positive-QTOF	splash10-000i-0913000000-f1770c613e8d38445e6c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 40V, Positive-QTOF	splash10-000i-1901000000-24705b108f44454f66ab	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 10V, Negative-QTOF	splash10-02e9-2911030450-5345dae7983df2f713f0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 20V, Negative-QTOF	splash10-001i-4910010000-f867f63c8922e78ed5e0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 40V, Negative-QTOF	splash10-0a7i-4900100000-bb243f20c4fb43f224d4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 10V, Positive-QTOF	splash10-01qi-0300000190-00dda2e753a9662c9677	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 20V, Positive-QTOF	splash10-000i-0901000030-56506e05181e0c323388	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 40V, Positive-QTOF	splash10-00di-0119000000-a408cb404723f94d21a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 10V, Negative-QTOF	splash10-01t9-0000000090-c0f91d42cc1a1f4cf39b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 20V, Negative-QTOF	splash10-02bb-7400002790-e2c9647c8d18873ce02b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutaconyl-CoA 40V, Negative-QTOF	splash10-003r-7102312920-b488ffbf02189a54294c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022535

KNApSAcK ID

Not Available

Chemspider ID

7822023

KEGG Compound ID

C02411

BioCyc ID

GLUTACONYL-COA

BiGG ID

Not Available

Wikipedia Link

Glutaconyl-CoA

METLIN ID

Not Available

PubChem Compound

9543050

PDB ID

Not Available

ChEBI ID

15497

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Lehnert W, Sass JO: Glutaconyl-CoA is the main toxic agent in glutaryl-CoA dehydrogenase deficiency (glutaric aciduria type I). Med Hypotheses. 2005;65(2):330-3. [PubMed:15922108 ]

Only showing the first 10 proteins. There are 112 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 3-ketoacyl-CoA thiolase, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Abolishes BNIP3-mediated apoptosis and mitochondrial damage.
Gene Name:: ACAA2
Uniprot ID:: P42765
Molecular weight:: 41923.82

Enzyme Details

2. 3-ketoacyl-CoA thiolase, peroxisomal

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: ACAA1
Uniprot ID:: P09110
Molecular weight:: 34664.46

Enzyme Details

3. Trifunctional enzyme subunit beta, mitochondrial

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Not Available
Gene Name:: HADHB
Uniprot ID:: P55084
Molecular weight:: 51293.955

Enzyme Details

4. Methylmalonate-semialdehyde dehydrogenase [acylating], mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Plays a role in valine and pyrimidine metabolism. Binds fatty acyl-CoA.
Gene Name:: ALDH6A1
Uniprot ID:: Q02252
Molecular weight:: 57839.31

Enzyme Details

5. Long-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADL
Uniprot ID:: P28330
Molecular weight:: 47655.275

Enzyme Details

6. Short-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: ACADS
Uniprot ID:: P16219
Molecular weight:: 44296.705

Enzyme Details

7. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: This enzyme is specific for acyl chain lengths of 4 to 16.
Gene Name:: ACADM
Uniprot ID:: P11310
Molecular weight:: 46587.98

Enzyme Details

8. Peroxisomal acyl-coenzyme A oxidase 1

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 is active against a much broader range of substrates and shows activity towards very long-chain acyl-CoAs. Isoform 2 is twice as active as isoform 1 against 16-hydroxy-palmitoyl-CoA and is 25% more active against 1,16-hexadecanodioyl-CoA.
Gene Name:: ACOX1
Uniprot ID:: Q15067
Molecular weight:: 70135.205

Enzyme Details

9. Peroxisomal acyl-coenzyme A oxidase 2

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Oxidizes the CoA esters of the bile acid intermediates di- and tri-hydroxycholestanoic acids.
Gene Name:: ACOX2
Uniprot ID:: Q99424
Molecular weight:: 76826.14

Enzyme Details

10. Isovaleryl-CoA dehydrogenase, mitochondrial

General function:: Involved in acyl-CoA dehydrogenase activity
Specific function:: Not Available
Gene Name:: IVD
Uniprot ID:: P26440
Molecular weight:: 43055.325

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 112 proteins in total.

Show all enzymes and transporters

Showing metabocard for Glutaconyl-CoA (HMDB0001290)

MOL for HMDB0001290 (Glutaconyl-CoA)

3D MOL for HMDB0001290 (Glutaconyl-CoA)

3D SDF for HMDB0001290 (Glutaconyl-CoA)

3D-SDF for HMDB0001290 (Glutaconyl-CoA)

PDB for HMDB0001290 (Glutaconyl-CoA)

3D PDB for HMDB0001290 (Glutaconyl-CoA)

SMILES for HMDB0001290 (Glutaconyl-CoA)

INCHI for HMDB0001290 (Glutaconyl-CoA)

Structure for HMDB0001290 (Glutaconyl-CoA)

3D Structure for HMDB0001290 (Glutaconyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes

Transporters