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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-12 13:27:51 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006805

Secondary Accession Numbers

HMDB06805

Metabolite Identification

Common Name

Beta-Alanyl-CoA

Description

Beta-Alanyl-CoA, also known as b-alanyl-CoA, 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 very few articles have been published on Beta-Alanyl-CoA.

Structure

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


  Mrv0541 02231220522D          

 53 55  0  0  1  0            999 V2000
   24.1298   -4.3553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -4.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4271   -5.0468    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485   -4.9000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360   -6.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997   -4.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -6.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7588   -5.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058   -3.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2406   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   -4.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6016   -5.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4650   -4.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9108   -5.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8609   -6.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433   -4.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -4.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116   -5.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3595   -4.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2023   -3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9678   -5.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -7.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -8.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -7.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -8.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -9.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1975   -5.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0402   -4.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9727   -4.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5532   -5.4212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0672   -6.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3374   -5.6775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5509   -6.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0057   -5.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761   -8.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0230   -5.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7761   -5.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2698   -4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3598   -4.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6861   -5.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4443   -4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8657   -4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6188   -5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2871   -4.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7085   -4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4616   -4.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8830   -4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5513   -4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3043   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 12 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 51  2  0  0  0  0
 33 22  1  1  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 36  2  0  0  0  0
 23 37  1  0  0  0  0
 24 35  2  0  0  0  0
 24 44  1  0  0  0  0
 25 41  1  0  0  0  0
 25 44  2  0  0  0  0
 26 41  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0006805
     RDKit          3D
Beta-Alanyl-CoA
 94 96  0  0  0  0  0  0  0  0999 V2000
    3.4152    3.8292    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    2.3007    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.7341    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    2.1418    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.8667    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.8147    1.1771 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0357    1.1513    2.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    1.9829    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.7053    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -0.8177   -0.7518 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3889   -2.2213   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    0.2819   -1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.7047   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -0.5741   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -0.4602   -2.3566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0156   -1.5333   -1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3325   -1.1335   -2.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1511   -1.5345   -0.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868   -2.2879    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8532   -2.4362    0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8933   -1.7802    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1876   -1.5893    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7210   -2.1320    1.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0228   -0.8481    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6037   -0.2949   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3223   -0.4913   -1.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4584   -1.2191   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739    0.3751   -2.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5629    0.7350   -3.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9447    0.6885   -1.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5429    1.9361   -2.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    2.8420   -0.6574 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8786    1.9475    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    3.9459   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7061    3.6410   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.7306    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    2.0666    2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.2624    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -0.3331    3.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -0.5557    2.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -1.9822    3.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -2.5702    3.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -2.2655    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.5532    1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -2.7385    1.6548 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -2.5498    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180   -3.0776   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260   -2.4037   -1.4221 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -0.7280   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948   -0.1968   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512    0.0632   -1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    1.4240   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369    2.2196   -1.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    4.2734    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    4.2358    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    4.0207    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.7870    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    2.4297    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    1.4764   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    2.7894    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    2.6150    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    2.3136    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    0.0524   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.4487   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    0.3110   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.3919   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112   -1.5802   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8260   -2.7318    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1433   -2.2575    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7188   -2.4243    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3059    0.2889   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304    0.8011   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624    0.1214   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764    0.5667   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    4.8497   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4215    3.5206   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    2.2496    3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    2.0490    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -0.0770    2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -2.3388    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -2.4632    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -3.6762    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887   -2.1863    3.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5490   -3.3343    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9644   -3.1327    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   -1.4972    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602   -2.9422   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -4.2027   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2020   -0.4408   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051    0.2413   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784    1.9753   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037    1.2405   -3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.5383   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    2.1060   -2.2800 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  1  0
 52 53  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  6
 17 67  1  6
 19 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  1
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 40 79  1  0
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 51 89  1  0
 51 90  1  0
 52 91  1  0
 52 92  1  0
 53 93  1  0
 53 94  1  0
M  END


  Mrv0541 02231220522D          

 53 55  0  0  1  0            999 V2000
   24.1298   -4.3553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -4.0240    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4271   -5.0468    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.8485   -4.9000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360   -6.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997   -4.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -6.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7588   -5.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058   -3.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2406   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   -4.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6016   -5.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4650   -4.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9108   -5.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8609   -6.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433   -4.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1853   -4.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116   -5.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3595   -4.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2023   -3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9678   -5.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -7.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2947   -8.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -7.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -8.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -9.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1975   -5.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0402   -4.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9727   -4.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5532   -5.4212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0672   -6.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3374   -5.6775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5509   -6.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0057   -5.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7761   -8.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5140   -8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0230   -5.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7761   -5.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2698   -4.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995   -9.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3598   -4.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6861   -5.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4443   -4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8657   -4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6188   -5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2871   -4.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7085   -4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4616   -4.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8830   -4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5513   -4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3043   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
 30  6  1  6  0  0  0
 31  7  1  6  0  0  0
  8 34  1  0  0  0  0
 12 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 51  2  0  0  0  0
 33 22  1  1  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 36  2  0  0  0  0
 23 37  1  0  0  0  0
 24 35  2  0  0  0  0
 24 44  1  0  0  0  0
 25 41  1  0  0  0  0
 25 44  2  0  0  0  0
 26 41  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  1  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006805

> <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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCN

> <INCHI_IDENTIFIER>
InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1

> <INCHI_KEY>
RUWSXZUPLIXLGD-UXYNFSPESA-N

> <FORMULA>
C24H41N8O17P3S

> <MOLECULAR_WEIGHT>
838.612

> <EXACT_MASS>
838.152322152

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
73.36421037923606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3-aminopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-8.868090544181157

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8334045053773549

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479614082437

> <JCHEM_PKA_STRONGEST_BASIC>
9.339691730236705

> <JCHEM_POLAR_SURFACE_AREA>
389.64999999999986

> <JCHEM_REFRACTIVITY>
180.26710000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-2-({[(3-{[2-({2-[(3-aminopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006805
     RDKit          3D
Beta-Alanyl-CoA
 94 96  0  0  0  0  0  0  0  0999 V2000
    3.4152    3.8292    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    2.3007    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.7341    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    2.1418    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.8667    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.8147    1.1771 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0357    1.1513    2.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    1.9829    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.7053    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -0.8177   -0.7518 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3889   -2.2213   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    0.2819   -1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.7047   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -0.5741   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -0.4602   -2.3566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0156   -1.5333   -1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3325   -1.1335   -2.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1511   -1.5345   -0.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868   -2.2879    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8532   -2.4362    0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8933   -1.7802    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1876   -1.5893    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7210   -2.1320    1.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0228   -0.8481    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6037   -0.2949   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3223   -0.4913   -1.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4584   -1.2191   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739    0.3751   -2.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5629    0.7350   -3.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9447    0.6885   -1.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5429    1.9361   -2.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    2.8420   -0.6574 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8786    1.9475    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    3.9459   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7061    3.6410   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.7306    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    2.0666    2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.2624    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -0.3331    3.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -0.5557    2.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -1.9822    3.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -2.5702    3.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -2.2655    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.5532    1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -2.7385    1.6548 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -2.5498    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180   -3.0776   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260   -2.4037   -1.4221 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -0.7280   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948   -0.1968   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512    0.0632   -1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    1.4240   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369    2.2196   -1.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    4.2734    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    4.2358    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    4.0207    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.7870    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    2.4297    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    1.4764   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    2.7894    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    2.6150    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    2.3136    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    0.0524   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.4487   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    0.3110   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.3919   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112   -1.5802   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8260   -2.7318    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1433   -2.2575    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7188   -2.4243    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3059    0.2889   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304    0.8011   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624    0.1214   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764    0.5667   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    4.8497   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4215    3.5206   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    2.2496    3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    2.0490    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -0.0770    2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -2.3388    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -2.4632    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -3.6762    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887   -2.1863    3.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5490   -3.3343    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9644   -3.1327    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   -1.4972    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602   -2.9422   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -4.2027   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2020   -0.4408   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051    0.2413   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784    1.9753   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037    1.2405   -3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.5383   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    2.1060   -2.2800 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  1  0
 52 53  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  6
 17 67  1  6
 19 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  1
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 42 82  1  0
 42 83  1  0
 45 84  1  0
 46 85  1  0
 46 86  1  0
 47 87  1  0
 47 88  1  0
 51 89  1  0
 51 90  1  0
 52 91  1  0
 52 92  1  0
 53 93  1  0
 53 94  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      45.042  -8.130   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      20.259  -7.511   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      25.064  -9.421   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      27.717  -9.147   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      21.161 -12.138   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      19.226  -8.654   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.252 -11.361   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.816 -10.324   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.291  -6.369   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.116  -6.479   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      26.311  -8.518   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      29.123  -9.775   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      21.401  -8.544   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      25.967 -10.668   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      33.340 -11.662   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.161  -8.173   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      28.346  -7.741   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.088 -10.552   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.271  -7.695   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      39.578  -7.147   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      46.607 -10.291   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      19.217 -14.075   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      19.217 -16.554   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      16.426 -13.775   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      15.092 -16.085   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      16.426 -18.395   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      35.835  -9.856   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      41.142  -9.307   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      50.349  -7.581   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      19.699 -10.120   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.792 -11.364   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.163 -10.598   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.695 -12.611   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.411  -9.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.759 -14.545   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.115 -15.315   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.759 -16.085   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.776  -9.501   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.182 -10.130   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.370  -8.872   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.426 -16.855   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.405  -8.095   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.147 -10.907   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.092 -14.545   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.429  -9.227   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      37.083  -8.953   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.488  -9.582   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.736  -8.678   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      42.389  -8.404   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      43.795  -9.033   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      46.448  -8.759   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.696  -7.856   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      49.101  -8.485   0.000  0.00  0.00           C+0
CONECT    1   50   51                                                       
CONECT    2    6    9   10   13                                             
CONECT    3    8   11   14   16                                             
CONECT    4   11   12   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    4   40                                                       
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15   39                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   45                                                            
CONECT   20   48                                                            
CONECT   21   51                                                            
CONECT   22   33   35   36                                                  
CONECT   23   36   37                                                       
CONECT   24   35   44                                                       
CONECT   25   41   44                                                       
CONECT   26   41                                                            
CONECT   27   45   46                                                       
CONECT   28   48   49                                                       
CONECT   29   53                                                            
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   22   31                                                  
CONECT   34    8   32                                                       
CONECT   35   22   24   37                                                  
CONECT   36   22   23                                                       
CONECT   37   23   35   41                                                  
CONECT   38   39   40   42   43                                             
CONECT   39   15   38   45                                                  
CONECT   40   12   38                                                       
CONECT   41   25   26   37                                                  
CONECT   42   38                                                            
CONECT   43   38                                                            
CONECT   44   24   25                                                       
CONECT   45   19   27   39                                                  
CONECT   46   27   47                                                       
CONECT   47   46   48                                                       
CONECT   48   20   28   47                                                  
CONECT   49   28   50                                                       
CONECT   50    1   49                                                       
CONECT   51    1   21   52                                                  
CONECT   52   51   53                                                       
CONECT   53   29   52                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

COMPND    HMDB0006805
HETATM    1  C1  UNL     1       3.415   3.829   1.563  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.150   2.301   1.553  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.959   1.734   0.426  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.671   2.142   1.390  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.192   0.867   1.333  1.00  0.00           O  
HETATM    6  P1  UNL     1      -0.494   0.815   1.177  1.00  0.00           P  
HETATM    7  O2  UNL     1      -1.036   1.151   2.573  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.080   1.983   0.135  1.00  0.00           O  
HETATM    9  O4  UNL     1      -1.068  -0.705   0.786  1.00  0.00           O  
HETATM   10  P2  UNL     1      -1.709  -0.818  -0.752  1.00  0.00           P  
HETATM   11  O5  UNL     1      -1.389  -2.221  -1.272  1.00  0.00           O  
HETATM   12  O6  UNL     1      -1.003   0.282  -1.798  1.00  0.00           O  
HETATM   13  O7  UNL     1      -3.401  -0.705  -0.770  1.00  0.00           O  
HETATM   14  C5  UNL     1      -3.785  -0.574  -2.079  1.00  0.00           C  
HETATM   15  C6  UNL     1      -5.229  -0.460  -2.357  1.00  0.00           C  
HETATM   16  O8  UNL     1      -6.016  -1.533  -1.951  1.00  0.00           O  
HETATM   17  C7  UNL     1      -7.333  -1.134  -2.127  1.00  0.00           C  
HETATM   18  N1  UNL     1      -8.151  -1.535  -0.999  1.00  0.00           N  
HETATM   19  C8  UNL     1      -7.787  -2.288   0.056  1.00  0.00           C  
HETATM   20  N2  UNL     1      -8.853  -2.436   0.894  1.00  0.00           N  
HETATM   21  C9  UNL     1      -9.893  -1.780   0.378  1.00  0.00           C  
HETATM   22  C10 UNL     1     -11.188  -1.589   0.780  1.00  0.00           C  
HETATM   23  N3  UNL     1     -11.721  -2.132   1.975  1.00  0.00           N  
HETATM   24  N4  UNL     1     -12.023  -0.848   0.011  1.00  0.00           N  
HETATM   25  C11 UNL     1     -11.604  -0.295  -1.144  1.00  0.00           C  
HETATM   26  N5  UNL     1     -10.322  -0.491  -1.530  1.00  0.00           N  
HETATM   27  C12 UNL     1      -9.458  -1.219  -0.799  1.00  0.00           C  
HETATM   28  C13 UNL     1      -7.374   0.375  -2.179  1.00  0.00           C  
HETATM   29  O9  UNL     1      -7.563   0.735  -3.513  1.00  0.00           O  
HETATM   30  C14 UNL     1      -5.945   0.688  -1.714  1.00  0.00           C  
HETATM   31  O10 UNL     1      -5.543   1.936  -2.080  1.00  0.00           O  
HETATM   32  P3  UNL     1      -5.269   2.842  -0.657  1.00  0.00           P  
HETATM   33  O11 UNL     1      -4.879   1.948   0.495  1.00  0.00           O  
HETATM   34  O12 UNL     1      -4.008   3.946  -0.893  1.00  0.00           O  
HETATM   35  O13 UNL     1      -6.706   3.641  -0.193  1.00  0.00           O  
HETATM   36  C15 UNL     1       3.627   1.731   2.858  1.00  0.00           C  
HETATM   37  O14 UNL     1       5.029   2.067   2.931  1.00  0.00           O  
HETATM   38  C16 UNL     1       3.557   0.262   2.979  1.00  0.00           C  
HETATM   39  O15 UNL     1       2.465  -0.333   3.071  1.00  0.00           O  
HETATM   40  N6  UNL     1       4.732  -0.556   2.999  1.00  0.00           N  
HETATM   41  C17 UNL     1       4.696  -1.982   3.114  1.00  0.00           C  
HETATM   42  C18 UNL     1       6.072  -2.570   3.121  1.00  0.00           C  
HETATM   43  C19 UNL     1       6.844  -2.265   1.881  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.262  -1.553   1.037  1.00  0.00           O  
HETATM   45  N7  UNL     1       8.141  -2.739   1.655  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.999  -2.550   0.539  1.00  0.00           C  
HETATM   47  C21 UNL     1       8.518  -3.078  -0.765  1.00  0.00           C  
HETATM   48  S1  UNL     1       7.026  -2.404  -1.422  1.00  0.00           S  
HETATM   49  C22 UNL     1       7.108  -0.728  -1.985  1.00  0.00           C  
HETATM   50  O17 UNL     1       6.095  -0.197  -2.440  1.00  0.00           O  
HETATM   51  C23 UNL     1       8.351   0.063  -1.935  1.00  0.00           C  
HETATM   52  C24 UNL     1       8.133   1.424  -2.598  1.00  0.00           C  
HETATM   53  N8  UNL     1       7.137   2.220  -1.979  1.00  0.00           N  
HETATM   54  H1  UNL     1       3.102   4.273   2.528  1.00  0.00           H  
HETATM   55  H2  UNL     1       2.743   4.236   0.779  1.00  0.00           H  
HETATM   56  H3  UNL     1       4.452   4.021   1.291  1.00  0.00           H  
HETATM   57  H4  UNL     1       4.478   0.787   0.711  1.00  0.00           H  
HETATM   58  H5  UNL     1       4.739   2.430   0.063  1.00  0.00           H  
HETATM   59  H6  UNL     1       3.330   1.476  -0.460  1.00  0.00           H  
HETATM   60  H7  UNL     1       1.104   2.789   2.110  1.00  0.00           H  
HETATM   61  H8  UNL     1       1.419   2.615   0.387  1.00  0.00           H  
HETATM   62  H9  UNL     1      -1.973   2.314   0.333  1.00  0.00           H  
HETATM   63  H10 UNL     1      -0.035   0.052  -1.857  1.00  0.00           H  
HETATM   64  H11 UNL     1      -3.404  -1.449  -2.679  1.00  0.00           H  
HETATM   65  H12 UNL     1      -3.291   0.311  -2.582  1.00  0.00           H  
HETATM   66  H13 UNL     1      -5.356  -0.392  -3.468  1.00  0.00           H  
HETATM   67  H14 UNL     1      -7.711  -1.580  -3.079  1.00  0.00           H  
HETATM   68  H15 UNL     1      -6.826  -2.732   0.262  1.00  0.00           H  
HETATM   69  H16 UNL     1     -11.143  -2.258   2.831  1.00  0.00           H  
HETATM   70  H17 UNL     1     -12.719  -2.424   2.026  1.00  0.00           H  
HETATM   71  H18 UNL     1     -12.306   0.289  -1.724  1.00  0.00           H  
HETATM   72  H19 UNL     1      -8.130   0.801  -1.502  1.00  0.00           H  
HETATM   73  H20 UNL     1      -8.162   0.121  -3.984  1.00  0.00           H  
HETATM   74  H21 UNL     1      -5.976   0.567  -0.610  1.00  0.00           H  
HETATM   75  H22 UNL     1      -4.344   4.850  -1.145  1.00  0.00           H  
HETATM   76  H23 UNL     1      -7.421   3.521  -0.871  1.00  0.00           H  
HETATM   77  H24 UNL     1       3.185   2.250   3.735  1.00  0.00           H  
HETATM   78  H25 UNL     1       5.367   2.049   2.009  1.00  0.00           H  
HETATM   79  H26 UNL     1       5.655  -0.077   2.925  1.00  0.00           H  
HETATM   80  H27 UNL     1       4.206  -2.339   4.062  1.00  0.00           H  
HETATM   81  H28 UNL     1       4.110  -2.463   2.302  1.00  0.00           H  
HETATM   82  H29 UNL     1       6.035  -3.676   3.256  1.00  0.00           H  
HETATM   83  H30 UNL     1       6.689  -2.186   3.967  1.00  0.00           H  
HETATM   84  H31 UNL     1       8.549  -3.334   2.449  1.00  0.00           H  
HETATM   85  H32 UNL     1       9.964  -3.133   0.753  1.00  0.00           H  
HETATM   86  H33 UNL     1       9.378  -1.497   0.455  1.00  0.00           H  
HETATM   87  H34 UNL     1       9.360  -2.942  -1.500  1.00  0.00           H  
HETATM   88  H35 UNL     1       8.407  -4.203  -0.635  1.00  0.00           H  
HETATM   89  H36 UNL     1       9.202  -0.441  -2.417  1.00  0.00           H  
HETATM   90  H37 UNL     1       8.605   0.241  -0.865  1.00  0.00           H  
HETATM   91  H38 UNL     1       9.078   1.975  -2.662  1.00  0.00           H  
HETATM   92  H39 UNL     1       7.804   1.240  -3.660  1.00  0.00           H  
HETATM   93  H40 UNL     1       7.309   2.538  -1.028  1.00  0.00           H  
HETATM   94  H41 UNL     1       6.175   2.106  -2.280  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    4   36
CONECT    3   57   58   59
CONECT    4    5   60   61
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   62
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   63
CONECT   13   14
CONECT   14   15   64   65
CONECT   15   16   30   66
CONECT   16   17
CONECT   17   18   28   67
CONECT   18   19   27
CONECT   19   20   20   68
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   69   70
CONECT   24   25   25
CONECT   25   26   71
CONECT   26   27   27
CONECT   28   29   30   72
CONECT   29   73
CONECT   30   31   74
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   75
CONECT   35   76
CONECT   36   37   38   77
CONECT   37   78
CONECT   38   39   39   40
CONECT   40   41   79
CONECT   41   42   80   81
CONECT   42   43   82   83
CONECT   43   44   44   45
CONECT   45   46   84
CONECT   46   47   85   86
CONECT   47   48   87   88
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   89   90
CONECT   52   53   91   92
CONECT   53   93   94
END

HMDB0006805
     RDKit          3D
Beta-Alanyl-CoA
 94 96  0  0  0  0  0  0  0  0999 V2000
    3.4152    3.8292    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    2.3007    1.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    1.7341    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    2.1418    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.8667    1.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.8147    1.1771 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0357    1.1513    2.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    1.9829    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -0.7053    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -0.8177   -0.7518 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3889   -2.2213   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    0.2819   -1.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.7047   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -0.5741   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -0.4602   -2.3566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0156   -1.5333   -1.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3325   -1.1335   -2.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1511   -1.5345   -0.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868   -2.2879    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8532   -2.4362    0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8933   -1.7802    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1876   -1.5893    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7210   -2.1320    1.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0228   -0.8481    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6037   -0.2949   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3223   -0.4913   -1.5298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4584   -1.2191   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3739    0.3751   -2.1794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5629    0.7350   -3.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9447    0.6885   -1.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5429    1.9361   -2.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    2.8420   -0.6574 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8786    1.9475    0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    3.9459   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7061    3.6410   -0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.7306    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    2.0666    2.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.2624    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -0.3331    3.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -0.5557    2.9991 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -1.9822    3.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -2.5702    3.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8442   -2.2655    1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.5532    1.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410   -2.7385    1.6548 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -2.5498    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180   -3.0776   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260   -2.4037   -1.4221 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -0.7280   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948   -0.1968   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3512    0.0632   -1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    1.4240   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369    2.2196   -1.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    4.2734    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    4.2358    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    4.0207    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    0.7870    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    2.4297    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    1.4764   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    2.7894    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    2.6150    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    2.3136    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352    0.0524   -1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.4487   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    0.3110   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -0.3919   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7112   -1.5802   -3.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8260   -2.7318    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1433   -2.2575    2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7188   -2.4243    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3059    0.2889   -1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304    0.8011   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1624    0.1214   -3.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764    0.5667   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440    4.8497   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4215    3.5206   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    2.2496    3.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    2.0490    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -0.0770    2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -2.3388    4.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103   -2.4632    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   -3.6762    3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887   -2.1863    3.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5490   -3.3343    2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9644   -3.1327    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   -1.4972    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602   -2.9422   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -4.2027   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2020   -0.4408   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6051    0.2413   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784    1.9753   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037    1.2405   -3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.5383   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746    2.1060   -2.2800 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  1  0
 52 53  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  8 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  6
 17 67  1  6
 19 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  1
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 42 82  1  0
 42 83  1  0
 45 84  1  0
 46 85  1  0
 46 86  1  0
 47 87  1  0
 47 88  1  0
 51 89  1  0
 51 90  1  0
 52 91  1  0
 52 92  1  0
 53 93  1  0
 53 94  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-Alanyl-CoA	Generator
Β-alanyl-CoA	Generator
beta-Alanyl-coenzyme A	HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(3-aminopropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	Generator, HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(3-aminopropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidate	Generator, HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(3-aminopropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid	Generator, HMDB

Chemical Formula

C₂₄H₄₁N₈O₁₇P₃S

Average Molecular Weight

838.612

Monoisotopic Molecular Weight

838.152322152

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3-aminopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-2-({[(3-{[2-({2-[(3-aminopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCN

InChI Identifier

InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1

InChI Key

RUWSXZUPLIXLGD-UXYNFSPESA-N

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
Pentose monosaccharide
Organic pyrophosphate
6-aminopurine
Monosaccharide phosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Monoalkyl phosphate
Monosaccharide
N-acyl-amine
Pyrimidine
Fatty amide
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Imidolactam
Phosphoric acid ester
Azole
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Carbothioic s-ester
Carboxamide group
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Amino acid or derivatives
Secondary alcohol
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Azacycle
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Primary amine
Amine
Organosulfur compound
Organooxygen compound
Primary aliphatic amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	4.19 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-8.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	389.65 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	180.27 m³·mol⁻¹	ChemAxon
Polarizability	73.36 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-2H]-	276.61	30932474
DeepCCS	[M+Na]+	250.629	30932474
AllCCS	[M+H]+	253.7	32859911
AllCCS	[M+H-H2O]+	254.0	32859911
AllCCS	[M+NH4]+	253.3	32859911
AllCCS	[M+Na]+	253.2	32859911
AllCCS	[M-H]-	252.9	32859911
AllCCS	[M+Na-2H]-	256.8	32859911
AllCCS	[M+HCOO]-	261.2	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.	2.86 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1933 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.53 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	598.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	612.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	79.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	359.6 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	373.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1136.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	621.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	148.1 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	637.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	744.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	587.1 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	655.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Beta-Alanyl-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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCN	5662.7	Standard polar	33892256
Beta-Alanyl-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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCN	4694.2	Standard non polar	33892256
Beta-Alanyl-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=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CCN	6630.8	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 - Beta-Alanyl-CoA 10V, Positive-QTOF	splash10-000i-2911000120-e756f07ce76f7235cdcb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 20V, Positive-QTOF	splash10-000i-1913000000-8d14ac89bb3e0eee9f6e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 40V, Positive-QTOF	splash10-000i-1911000000-49648ac7efcbd2226e4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 10V, Negative-QTOF	splash10-00v0-7930140560-8cd8d21a9d97d0a9f1de	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 20V, Negative-QTOF	splash10-001i-5910110010-033fe28d047d89dd8297	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 40V, Negative-QTOF	splash10-0a7i-5900100000-bad137ede1f91bee9292	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 10V, Negative-QTOF	splash10-000i-0000000090-8208d36deff5d9c9f4d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 20V, Negative-QTOF	splash10-014v-8100000490-3e0464b2fa871d29352d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 40V, Negative-QTOF	splash10-002r-9002312700-82be8d71f2d41132329b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 10V, Positive-QTOF	splash10-000i-0000000090-1d8a1464f6647abdaf0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 20V, Positive-QTOF	splash10-001r-1718400190-89a6c0db239a2e710de2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Alanyl-CoA 40V, Positive-QTOF	splash10-001i-1209000000-922261e4f9d8ed486cd4	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB024091

KNApSAcK ID

Not Available

Chemspider ID

388774

KEGG Compound ID

C02335

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439708

PDB ID

Not Available

ChEBI ID

15507

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

Not Available

Enzymes

Enzyme Details

1. 4-aminobutyrate aminotransferase, mitochondrial

General function:: Involved in 4-aminobutyrate transaminase activity
Specific function:: Catalyzes the conversion of gamma-aminobutyrate and L-beta-aminoisobutyrate to succinate semialdehyde and methylmalonate semialdehyde, respectively. Can also convert delta-aminovalerate and beta-alanine.
Gene Name:: ABAT
Uniprot ID:: P80404
Molecular weight:: 56438.405

Showing metabocard for Beta-Alanyl-CoA (HMDB0006805)

MOL for HMDB0006805 (Beta-Alanyl-CoA)

3D MOL for HMDB0006805 (Beta-Alanyl-CoA)

3D SDF for HMDB0006805 (Beta-Alanyl-CoA)

3D-SDF for HMDB0006805 (Beta-Alanyl-CoA)

PDB for HMDB0006805 (Beta-Alanyl-CoA)

3D PDB for HMDB0006805 (Beta-Alanyl-CoA)

SMILES for HMDB0006805 (Beta-Alanyl-CoA)

INCHI for HMDB0006805 (Beta-Alanyl-CoA)

Structure for HMDB0006805 (Beta-Alanyl-CoA)

3D Structure for HMDB0006805 (Beta-Alanyl-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra

Enzymes