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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:19:58 UTC

Update Date

2022-03-07 02:51:21 UTC

HMDB ID

HMDB0012145

Secondary Accession Numbers

HMDB12145

Metabolite Identification

Common Name

2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA

Description

2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA is an intermediate in toluene degradation to benzoyl-CoA. It is a substrate for putative 3-hydroxyacyl-CoA dehydrogenase and can be generated from the hydrolysis of E-phenylitaconyl-CoA. Biodegradation of aromatic compounds is a common process in anoxic environments. The many natural and synthetic aromatic compounds found in the environment are usually degraded by anaerobic microorganisms into only few central intermediates, prior to ring cleavage. Benzoyl-CoA is the most important of these intermediates since a large number of compounds, including chloro-, nitro-, and aminobenzoates, aromatic hydrocarbons, and phenolic compounds, are initially converted to benzoyl-CoA prior to ring reduction and cleavage.

Structure

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


  Mrv0541 02241203472D          

 63 66  0  0  1  0            999 V2000
   23.0002  -12.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4884  -14.0906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3189  -12.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3189  -11.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2457  -14.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4178  -14.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0896  -11.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5606  -12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8175  -13.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1895  -14.0763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6337  -11.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6195  -13.1439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9468  -15.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0057  -11.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4615  -13.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0057  -12.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1189  -13.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7167  -15.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6337  -10.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2331  -15.8891    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5195  -15.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2331  -16.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8335  -15.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4053  -13.5054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6774  -13.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4053  -14.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0057  -12.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9637  -13.5054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500  -13.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9637  -14.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5640  -12.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276  -13.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8270  -13.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5406  -13.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2543  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9680  -13.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6817  -13.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4096  -13.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1233  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8227  -13.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5364  -13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2086  -12.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4271  -12.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1233  -14.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4096  -12.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5406  -12.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6860  -13.0915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706  -13.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570  -13.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9690  -14.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586  -12.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739  -11.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876  -12.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9756  -11.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417  -13.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401  -14.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8280  -13.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127  -13.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8297  -12.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990  -13.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160  -11.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007  -12.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  1  0  0  0
 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 20 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
 45 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 53  2  0  0  0  0
 56 50  1  0  0  0  0
 57 56  1  0  0  0  0
 59 58  1  0  0  0  0
 60 58  2  0  0  0  0
 61 59  2  0  0  0  0
 62 60  1  0  0  0  0
 63 61  1  0  0  0  0
 63 62  2  0  0  0  0
 56 58  1  0  0  0  0
M  END

HMDB0012145
     RDKit          3D
2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA
109112  0  0  0  0  0  0  0  0999 V2000
    0.6187   -1.2205   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956   -0.4376   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.3876   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.7673    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -1.6954   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -0.6747    0.4992 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3004   -1.5284    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    0.2155    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    0.2854   -0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    1.8600   -0.7396 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3519    2.5708   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    2.6111    0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009    1.7837   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126    2.5539    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1069    2.1017    1.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0528    2.0639    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6982    0.8062    0.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5699    0.4191   -0.8927 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8171    1.0810   -2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8483    0.5502   -2.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2660   -0.4838   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2767   -1.4667   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1515   -1.3324   -3.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2776   -2.4358   -1.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5116   -2.5105   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5743   -1.5762    0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4543   -0.5857   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5668   -0.1224    0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9720   -1.3270    0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9322    0.7264    1.5886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7269    0.5346    2.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4347   -0.8529    3.5773 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0723   -0.4638    5.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9177   -1.7286    3.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -1.8237    2.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.0803   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    1.5880   -1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.8165    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.3747    2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    1.1369    0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    0.8866    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.6256    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -0.7064    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -0.7228    2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459   -0.6730    0.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -0.6340   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    0.7897   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109    0.8621   -1.7257 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9276   -0.1368   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -1.2460   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672    0.5701    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415    1.9771    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.9551    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    3.0177    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    3.8949   -0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545   -0.2106    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7524   -1.2693    2.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937   -0.9875    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6389   -0.6896   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636   -1.4773   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9209   -2.6699   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7014   -3.0056    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9464   -2.1604    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -2.3274   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.3303    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -0.8375   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -1.4225   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.3088   -2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    0.3348   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.2666    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -1.7581    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.9211    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    3.5481    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461    3.6472    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839    2.4432    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4401    2.8467    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3374    0.8992    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2354    1.9385   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1901   -1.1985   -2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8744   -1.3069   -4.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6020   -3.3767    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9148   -0.1267   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5330   -2.1040    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977    0.3525    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6423   -1.0723    3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2843   -2.7218    3.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    1.4897    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    1.5356   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    2.1578   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    1.4959    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.1596   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -1.0128   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -1.2368    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189   -0.6059    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -0.4404   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2625    0.2358   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6495   -1.2320   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5037   -3.3212   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62108  1  0
 63109  1  0
M  END


  Mrv0541 02241203472D          

 63 66  0  0  1  0            999 V2000
   23.0002  -12.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4884  -14.0906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3189  -12.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3189  -11.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2457  -14.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4178  -14.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0896  -11.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5606  -12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8175  -13.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1895  -14.0763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 18  1  6  0  0  0
  6 13  1  6  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
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 19 11  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
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 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 24 17  1  0  0  0  0
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 28 25  1  0  0  0  0
 29 28  1  0  0  0  0
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 31 28  1  0  0  0  0
 42 29  1  0  0  0  0
 33 32  1  0  0  0  0
 48 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 47 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 46 39  2  0  0  0  0
 41 40  1  0  0  0  0
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 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  2  0  0  0  0
 52 50  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 53  2  0  0  0  0
 56 50  1  0  0  0  0
 57 56  1  0  0  0  0
 59 58  1  0  0  0  0
 60 58  2  0  0  0  0
 61 59  2  0  0  0  0
 62 60  1  0  0  0  0
 63 61  1  0  0  0  0
 63 62  2  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012145

> <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(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26?,30-/m1/s1

> <INCHI_KEY>
DVSQFPLMOLPRDU-RECDSHRVSA-N

> <FORMULA>
C32H46N7O20P3S

> <MOLECULAR_WEIGHT>
973.729

> <EXACT_MASS>
973.173117173

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
86.87089522227446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({[2-(3-{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}carbonyl)-4-hydroxy-4-phenylbutanoic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-6.106593317351784

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8309982959018956

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8249889856113715

> <JCHEM_PKA_STRONGEST_BASIC>
4.991976538864613

> <JCHEM_POLAR_SURFACE_AREA>
421.1599999999999

> <JCHEM_REFRACTIVITY>
213.7333

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012145
     RDKit          3D
2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA
109112  0  0  0  0  0  0  0  0999 V2000
    0.6187   -1.2205   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956   -0.4376   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.3876   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.7673    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -1.6954   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -0.6747    0.4992 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3004   -1.5284    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    0.2155    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    0.2854   -0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    1.8600   -0.7396 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3519    2.5708   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    2.6111    0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009    1.7837   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126    2.5539    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1069    2.1017    1.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0528    2.0639    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6982    0.8062    0.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5699    0.4191   -0.8927 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8171    1.0810   -2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8483    0.5502   -2.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2660   -0.4838   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2767   -1.4667   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1515   -1.3324   -3.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2776   -2.4358   -1.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5116   -2.5105   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5743   -1.5762    0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4543   -0.5857   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5668   -0.1224    0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9720   -1.3270    0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9322    0.7264    1.5886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7269    0.5346    2.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4347   -0.8529    3.5773 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0723   -0.4638    5.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9177   -1.7286    3.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -1.8237    2.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.0803   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    1.5880   -1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.8165    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.3747    2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6014   -0.6256    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -0.7064    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9464   -2.1604    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3301    1.5356   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9369    1.4959    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.1596   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -1.0128   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -1.2368    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189   -0.6059    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6109    4.5552   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6495   -1.2320   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5037   -3.3212   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0798   -3.9266    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6431   -2.5162    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      42.934 -24.057   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      41.978 -26.302   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.662 -23.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.662 -22.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.525 -27.688   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.980 -27.688   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      43.101 -21.844   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      43.980 -23.017   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.726 -25.397   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      39.554 -26.276   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.383 -21.551   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      40.356 -24.535   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      39.101 -28.887   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      39.211 -22.271   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      38.195 -25.823   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.211 -23.763   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      37.555 -24.437   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      42.405 -28.940   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      40.383 -20.033   0.000  0.00  0.00           N+0
HETATM   20  P   UNK     0      37.768 -29.660   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      36.436 -28.887   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.768 -31.205   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.023 -28.327   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      36.223 -25.210   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      34.864 -24.437   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.223 -26.755   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      35.477 -23.878   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      33.532 -25.210   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      32.200 -24.437   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      33.532 -26.755   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      32.786 -23.878   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.546 -25.210   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.905 -24.437   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      20.210 -25.210   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      21.542 -24.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.875 -25.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.207 -24.437   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      25.539 -25.210   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      26.898 -24.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.230 -25.210   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.536 -24.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.868 -25.210   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.256 -23.288   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.797 -23.311   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      28.230 -26.755   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      26.898 -22.919   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.542 -22.919   0.000  0.00  0.00           O+0
HETATM   48  S   UNK     0      16.214 -24.437   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      14.878 -25.205   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.546 -24.432   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.875 -26.745   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.549 -22.892   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.885 -22.125   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.217 -22.897   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      14.888 -20.585   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.211 -25.199   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.208 -26.739   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.879 -24.427   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.544 -25.194   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.882 -22.887   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.211 -24.421   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.550 -22.114   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.215 -22.881   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    4   12                                                  
CONECT    4    3   11    7                                                  
CONECT    5    2    6   18                                                  
CONECT    6    5   13   10                                                  
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    2   10                                                       
CONECT   10    6    9   15                                                  
CONECT   11    4   19   14                                                  
CONECT   12    3   16                                                       
CONECT   13    6   20                                                       
CONECT   14   11   16                                                       
CONECT   15   10   17                                                       
CONECT   16   12   14                                                       
CONECT   17   15   24                                                       
CONECT   18    5                                                            
CONECT   19   11                                                            
CONECT   20   13   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29   30   31                                             
CONECT   29   28   42                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   33   48                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   29   41                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   35                                                            
CONECT   48   32   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   52   56                                                  
CONECT   51   49                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   50   57   58                                                  
CONECT   57   56                                                            
CONECT   58   59   60   56                                                  
CONECT   59   58   61                                                       
CONECT   60   58   62                                                       
CONECT   61   59   63                                                       
CONECT   62   60   63                                                       
CONECT   63   61   62                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

COMPND    HMDB0012145
HETATM    1  C1  UNL     1       0.619  -1.221  -0.458  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.596  -0.438  -0.468  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.888  -0.388  -2.026  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.819  -0.767   0.148  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.795  -1.695  -0.069  1.00  0.00           O  
HETATM    6  P1  UNL     1      -4.201  -0.675   0.499  1.00  0.00           P  
HETATM    7  O2  UNL     1      -5.300  -1.528   0.633  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.738   0.215   1.783  1.00  0.00           O  
HETATM    9  O4  UNL     1      -4.267   0.285  -0.941  1.00  0.00           O  
HETATM   10  P2  UNL     1      -4.713   1.860  -0.740  1.00  0.00           P  
HETATM   11  O5  UNL     1      -4.352   2.571  -2.000  1.00  0.00           O  
HETATM   12  O6  UNL     1      -3.997   2.611   0.531  1.00  0.00           O  
HETATM   13  O7  UNL     1      -6.401   1.784  -0.530  1.00  0.00           O  
HETATM   14  C5  UNL     1      -6.713   2.554   0.536  1.00  0.00           C  
HETATM   15  C6  UNL     1      -8.107   2.102   1.001  1.00  0.00           C  
HETATM   16  O8  UNL     1      -9.053   2.064   0.052  1.00  0.00           O  
HETATM   17  C7  UNL     1      -9.698   0.806   0.129  1.00  0.00           C  
HETATM   18  N1  UNL     1     -10.570   0.419  -0.893  1.00  0.00           N  
HETATM   19  C8  UNL     1     -10.817   1.081  -2.023  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.848   0.550  -2.683  1.00  0.00           N  
HETATM   21  C9  UNL     1     -12.266  -0.484  -1.953  1.00  0.00           C  
HETATM   22  C10 UNL     1     -13.277  -1.467  -2.124  1.00  0.00           C  
HETATM   23  N3  UNL     1     -14.152  -1.332  -3.148  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.278  -2.436  -1.127  1.00  0.00           N  
HETATM   25  C11 UNL     1     -12.512  -2.511  -0.161  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.574  -1.576   0.006  1.00  0.00           N  
HETATM   27  C12 UNL     1     -11.454  -0.586  -0.844  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.567  -0.122   0.431  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.972  -1.327   0.968  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.932   0.726   1.589  1.00  0.00           C  
HETATM   31  O10 UNL     1      -8.727   0.535   2.707  1.00  0.00           O  
HETATM   32  P3  UNL     1      -8.435  -0.853   3.577  1.00  0.00           P  
HETATM   33  O11 UNL     1      -8.072  -0.464   5.010  1.00  0.00           O  
HETATM   34  O12 UNL     1      -9.918  -1.729   3.721  1.00  0.00           O  
HETATM   35  O13 UNL     1      -7.215  -1.824   2.978  1.00  0.00           O  
HETATM   36  C15 UNL     1      -0.313   1.080  -0.149  1.00  0.00           C  
HETATM   37  O14 UNL     1       0.347   1.588  -1.254  1.00  0.00           O  
HETATM   38  C16 UNL     1       0.740   0.817   1.009  1.00  0.00           C  
HETATM   39  O15 UNL     1       0.609   0.375   2.007  1.00  0.00           O  
HETATM   40  N6  UNL     1       1.946   1.137   0.325  1.00  0.00           N  
HETATM   41  C17 UNL     1       3.369   0.887   0.485  1.00  0.00           C  
HETATM   42  C18 UNL     1       3.601  -0.626   0.508  1.00  0.00           C  
HETATM   43  C19 UNL     1       5.082  -0.706   1.194  1.00  0.00           C  
HETATM   44  O16 UNL     1       5.068  -0.723   2.374  1.00  0.00           O  
HETATM   45  N7  UNL     1       5.846  -0.673   0.203  1.00  0.00           N  
HETATM   46  C20 UNL     1       6.722  -0.634  -0.900  1.00  0.00           C  
HETATM   47  C21 UNL     1       7.307   0.790  -0.820  1.00  0.00           C  
HETATM   48  S1  UNL     1       8.811   0.862  -1.726  1.00  0.00           S  
HETATM   49  C22 UNL     1       9.928  -0.137  -0.631  1.00  0.00           C  
HETATM   50  O17 UNL     1      10.157  -1.246  -0.953  1.00  0.00           O  
HETATM   51  C23 UNL     1      10.467   0.570   0.583  1.00  0.00           C  
HETATM   52  C24 UNL     1      10.741   1.977   0.560  1.00  0.00           C  
HETATM   53  C25 UNL     1       9.670   2.955   0.303  1.00  0.00           C  
HETATM   54  O18 UNL     1       8.627   3.018   0.964  1.00  0.00           O  
HETATM   55  O19 UNL     1       9.838   3.895  -0.769  1.00  0.00           O  
HETATM   56  C26 UNL     1      11.455  -0.211   1.406  1.00  0.00           C  
HETATM   57  O20 UNL     1      10.752  -1.269   2.085  1.00  0.00           O  
HETATM   58  C27 UNL     1      12.394  -0.988   0.470  1.00  0.00           C  
HETATM   59  C28 UNL     1      12.639  -0.690  -0.846  1.00  0.00           C  
HETATM   60  C29 UNL     1      13.364  -1.477  -1.517  1.00  0.00           C  
HETATM   61  C30 UNL     1      13.921  -2.670  -1.065  1.00  0.00           C  
HETATM   62  C31 UNL     1      13.701  -3.006   0.220  1.00  0.00           C  
HETATM   63  C32 UNL     1      12.946  -2.160   1.008  1.00  0.00           C  
HETATM   64  H1  UNL     1       0.503  -2.327  -0.815  1.00  0.00           H  
HETATM   65  H2  UNL     1       0.980  -1.330   0.645  1.00  0.00           H  
HETATM   66  H3  UNL     1       1.418  -0.838  -1.120  1.00  0.00           H  
HETATM   67  H4  UNL     1      -1.313  -1.423  -2.274  1.00  0.00           H  
HETATM   68  H5  UNL     1      -0.000  -0.309  -2.633  1.00  0.00           H  
HETATM   69  H6  UNL     1      -1.644   0.335  -2.233  1.00  0.00           H  
HETATM   70  H7  UNL     1      -1.897  -0.267   1.216  1.00  0.00           H  
HETATM   71  H8  UNL     1      -1.154  -1.758   0.918  1.00  0.00           H  
HETATM   72  H9  UNL     1      -3.110   0.921   1.658  1.00  0.00           H  
HETATM   73  H10 UNL     1      -4.183   3.548   0.454  1.00  0.00           H  
HETATM   74  H11 UNL     1      -6.746   3.647   0.370  1.00  0.00           H  
HETATM   75  H12 UNL     1      -5.984   2.443   1.371  1.00  0.00           H  
HETATM   76  H13 UNL     1      -8.440   2.847   1.801  1.00  0.00           H  
HETATM   77  H14 UNL     1     -10.337   0.899   1.104  1.00  0.00           H  
HETATM   78  H15 UNL     1     -10.235   1.938  -2.424  1.00  0.00           H  
HETATM   79  H16 UNL     1     -15.190  -1.198  -2.866  1.00  0.00           H  
HETATM   80  H17 UNL     1     -13.874  -1.307  -4.118  1.00  0.00           H  
HETATM   81  H18 UNL     1     -12.602  -3.377   0.557  1.00  0.00           H  
HETATM   82  H19 UNL     1      -7.915  -0.127  -0.450  1.00  0.00           H  
HETATM   83  H20 UNL     1      -8.533  -2.104   0.402  1.00  0.00           H  
HETATM   84  H21 UNL     1      -6.898   0.353   1.693  1.00  0.00           H  
HETATM   85  H22 UNL     1     -10.642  -1.072   3.516  1.00  0.00           H  
HETATM   86  H23 UNL     1      -7.284  -2.722   3.353  1.00  0.00           H  
HETATM   87  H24 UNL     1      -1.097   1.490   0.338  1.00  0.00           H  
HETATM   88  H25 UNL     1      -0.330   1.536  -2.068  1.00  0.00           H  
HETATM   89  H26 UNL     1       1.805   2.158  -0.157  1.00  0.00           H  
HETATM   90  H27 UNL     1       3.937   1.496   1.043  1.00  0.00           H  
HETATM   91  H28 UNL     1       3.729   1.160  -0.703  1.00  0.00           H  
HETATM   92  H29 UNL     1       3.840  -1.013  -0.587  1.00  0.00           H  
HETATM   93  H30 UNL     1       3.043  -1.237   1.033  1.00  0.00           H  
HETATM   94  H31 UNL     1       7.019  -0.606   1.046  1.00  0.00           H  
HETATM   95  H32 UNL     1       6.008  -0.440  -1.817  1.00  0.00           H  
HETATM   96  H33 UNL     1       7.312  -1.436  -1.200  1.00  0.00           H  
HETATM   97  H34 UNL     1       7.347   0.971   0.284  1.00  0.00           H  
HETATM   98  H35 UNL     1       6.563   1.546  -1.229  1.00  0.00           H  
HETATM   99  H36 UNL     1       9.434   0.516   1.261  1.00  0.00           H  
HETATM  100  H37 UNL     1      11.082   2.264   1.613  1.00  0.00           H  
HETATM  101  H38 UNL     1      11.621   2.243  -0.068  1.00  0.00           H  
HETATM  102  H39 UNL     1      10.611   4.555  -0.517  1.00  0.00           H  
HETATM  103  H40 UNL     1      12.091   0.364   2.036  1.00  0.00           H  
HETATM  104  H41 UNL     1       9.794  -1.056   2.044  1.00  0.00           H  
HETATM  105  H42 UNL     1      12.262   0.236  -1.197  1.00  0.00           H  
HETATM  106  H43 UNL     1      13.650  -1.232  -2.596  1.00  0.00           H  
HETATM  107  H44 UNL     1      14.504  -3.321  -1.766  1.00  0.00           H  
HETATM  108  H45 UNL     1      14.080  -3.927   0.678  1.00  0.00           H  
HETATM  109  H46 UNL     1      12.643  -2.516   2.041  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    4   36
CONECT    3   67   68   69
CONECT    4    5   70   71
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   72
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   73
CONECT   13   14
CONECT   14   15   74   75
CONECT   15   16   30   76
CONECT   16   17
CONECT   17   18   28   77
CONECT   18   19   27
CONECT   19   20   20   78
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   79   80
CONECT   24   25   25
CONECT   25   26   81
CONECT   26   27   27
CONECT   28   29   30   82
CONECT   29   83
CONECT   30   31   84
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   85
CONECT   35   86
CONECT   36   37   38   87
CONECT   37   88
CONECT   38   39   39   40
CONECT   40   41   89
CONECT   41   42   90   91
CONECT   42   43   92   93
CONECT   43   44   44   45
CONECT   45   46   94
CONECT   46   47   95   96
CONECT   47   48   97   98
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   56   99
CONECT   52   53  100  101
CONECT   53   54   54   55
CONECT   55  102
CONECT   56   57   58  103
CONECT   57  104
CONECT   58   59   59   63
CONECT   59   60  105
CONECT   60   61   61  106
CONECT   61   62  107
CONECT   62   63   63  108
CONECT   63  109
END

HMDB0012145
     RDKit          3D
2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA
109112  0  0  0  0  0  0  0  0999 V2000
    0.6187   -1.2205   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956   -0.4376   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -0.3876   -2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -0.7673    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -1.6954   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -0.6747    0.4992 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3004   -1.5284    0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7382    0.2155    1.7834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669    0.2854   -0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    1.8600   -0.7396 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3519    2.5708   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    2.6111    0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009    1.7837   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126    2.5539    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1069    2.1017    1.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0528    2.0639    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6982    0.8062    0.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5699    0.4191   -0.8927 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8171    1.0810   -2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8483    0.5502   -2.6825 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2660   -0.4838   -1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2767   -1.4667   -2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1515   -1.3324   -3.1483 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2776   -2.4358   -1.1265 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5116   -2.5105   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5743   -1.5762    0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4543   -0.5857   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5668   -0.1224    0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9720   -1.3270    0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9322    0.7264    1.5886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7269    0.5346    2.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4347   -0.8529    3.5773 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0723   -0.4638    5.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9177   -1.7286    3.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2154   -1.8237    2.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.0803   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470    1.5880   -1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.8165    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.3747    2.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461    1.1369    0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    0.8866    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -0.6256    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -0.7064    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -0.7228    2.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459   -0.6730    0.2034 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -0.6340   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    0.7897   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8109    0.8621   -1.7257 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9276   -0.1368   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -1.2460   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672    0.5701    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415    1.9771    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.9551    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    3.0177    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8385    3.8949   -0.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545   -0.2106    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7524   -1.2693    2.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937   -0.9875    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6389   -0.6896   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636   -1.4773   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9209   -2.6699   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7014   -3.0056    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9464   -2.1604    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -2.3274   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800   -1.3303    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184   -0.8375   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -1.4225   -2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.3088   -2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    0.3348   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -0.2666    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -1.7581    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    0.9211    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    3.5481    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461    3.6472    0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839    2.4432    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4401    2.8467    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3374    0.8992    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2354    1.9385   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1901   -1.1985   -2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8744   -1.3069   -4.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6020   -3.3767    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9148   -0.1267   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5330   -2.1040    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977    0.3525    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6423   -1.0723    3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2843   -2.7218    3.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    1.4897    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    1.5356   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    2.1578   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    1.4959    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.1596   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -1.0128   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -1.2368    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189   -0.6059    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -0.4404   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122   -1.4358   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    0.9714    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629    1.5458   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4336    0.5159    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0816    2.2637    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6215    2.2431   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6109    4.5552   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0906    0.3643    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941   -1.0564    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2625    0.2358   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6495   -1.2320   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5037   -3.3212   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0798   -3.9266    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6431   -2.5162    2.0405 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
 53 54  2  0
 53 55  1  0
 51 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 30 15  1  0
 63 58  1  0
 27 18  1  0
 27 21  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  3 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  8 72  1  0
 12 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  1
 17 77  1  1
 19 78  1  0
 23 79  1  0
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 25 81  1  0
 28 82  1  6
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 30 84  1  1
 34 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 45 94  1  0
 46 95  1  0
 46 96  1  0
 47 97  1  0
 47 98  1  0
 51 99  1  0
 52100  1  0
 52101  1  0
 55102  1  0
 56103  1  0
 57104  1  0
 59105  1  0
 60106  1  0
 61107  1  0
 62108  1  0
 63109  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Carboxymethyl-3-hydroxyphenylpropionyl-coenzyme A	HMDB
3-[({2-[(3-{[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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoate	Generator, HMDB
3-[({2-[(3-{[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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)carbonyl]-4-hydroxy-4-phenylbutanoate	Generator, HMDB
3-[({2-[(3-{[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)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)carbonyl]-4-hydroxy-4-phenylbutanoic acid	Generator, HMDB

Chemical Formula

C₃₂H₄₆N₇O₂₀P₃S

Average Molecular Weight

973.729

Monoisotopic Molecular Weight

973.173117173

IUPAC Name

3-({[2-(3-{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}carbonyl)-4-hydroxy-4-phenylbutanoic acid

Traditional Name

3-[({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)carbonyl]-4-hydroxy-4-phenylbutanoic 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=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(O)=O)C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t18?,19-,23?,24-,25-,26?,30-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0012145)
Cell membrane (HMDB: HMDB0012145)

Biofluid or Excreta

Urine (HMDB: HMDB0012145)

Cellular substructure

Extracellular (HMDB: HMDB0012145)
Membrane (HMDB: HMDB0012145)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012145)

Source

Endogenous

Endogenous (HMDB: HMDB0012145)

Animal

Animal (HMDB: HMDB0012145)

Exogenous

Food

Food (HMDB: HMDB0012145)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0012145)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0012145)

Cellular process

Cell signaling (HMDB: HMDB0012145)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0012145)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012145)

Nutrient

Nutrient (HMDB: HMDB0012145)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012145)

Emulsifier (HMDB: HMDB0012145)

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	2.99 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-6.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	421.16 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	213.73 m³·mol⁻¹	ChemAxon
Polarizability	86.87 Å³	ChemAxon
Number of Rings	4	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]+	279.261	30932474
DeepCCS	[M-H]-	277.536	30932474
DeepCCS	[M-2H]-	311.575	30932474
DeepCCS	[M+Na]+	285.591	30932474
AllCCS	[M+H]+	273.2	32859911
AllCCS	[M+H-H2O]+	273.8	32859911
AllCCS	[M+NH4]+	272.6	32859911
AllCCS	[M+Na]+	272.4	32859911
AllCCS	[M-H]-	271.9	32859911
AllCCS	[M+Na-2H]-	276.8	32859911
AllCCS	[M+HCOO]-	282.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 10V, Positive-QTOF	splash10-000i-1912201106-fb3386d0c66b947d8426	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 20V, Positive-QTOF	splash10-000i-0931500000-db7443989c933e34b5b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 40V, Positive-QTOF	splash10-000i-1900100000-830c23140b6a0a41836b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 10V, Negative-QTOF	splash10-067i-4931131626-416a59f5858d7f036666	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 20V, Negative-QTOF	splash10-003r-4911211001-f754b49d5e9ef4db79d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-2553b66f75bddefda83f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 10V, Negative-QTOF	splash10-00di-0000000009-f582d86ffd3a91416161	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 20V, Negative-QTOF	splash10-0umr-3620000029-e164cfd435b34955aed2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 40V, Negative-QTOF	splash10-0fi9-9102707575-c3221864d427222374d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 10V, Positive-QTOF	splash10-00di-0400000009-329ed874044241498f5d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 20V, Positive-QTOF	splash10-000i-0900200002-56bbaa31102ee04f08b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA 40V, Positive-QTOF	splash10-014i-0101900000-ed0ba3038209b023290e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB028802

KNApSAcK ID

Not Available

Chemspider ID

35032412

KEGG Compound ID

Not Available

BioCyc ID

CARBOXYMETHYL-HYDROXYPHENYLPROPCOA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481380

PDB ID

Not Available

ChEBI ID

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA (HMDB0012145)

MOL for HMDB0012145 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

3D MOL for HMDB0012145 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

3D SDF for HMDB0012145 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

3D-SDF for HMDB0012145 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

PDB for HMDB0012145 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

3D PDB for HMDB0012145 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

SMILES for HMDB0012145 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

INCHI for HMDB0012145 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

Structure for HMDB0012145 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

3D Structure for HMDB0012145 (2-Carboxymethyl-3-hydroxyphenylpropionyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra