MiMeDB: Showing metabocard for 3-Hydroxypropionyl-CoA (MMDBc0047956)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:18:47 UTC

Update Date

2022-09-01 02:13:07 UTC

Metabolite ID

MMDBc0047956

Metabolite Identification

Common Name

3-Hydroxypropionyl-CoA

Description

3-Hydroxypropionyl-CoA, also known as beta-hydroxypropionyl-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. Thus, 3-hydroxypropionyl-CoA is considered to be a fatty ester lipid molecule. 3-Hydroxypropionyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Hydroxypropionyl-CoA is an intermediate in beta-Alanine metabolism. It can be produced from 3-hydroxypropanoic acid via the enzyme 3-hydroxyisobutyryl-coenzyme A hydrolase (EC 3.1.2.4) or it can be generated from acrylyl-CoA via the enzyme enoyl-CoA hydratase (EC 4.2.1.17). Acrylyl-CoA is derived from propionyl-CoA.

Structure

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


  Mrv1652309042000322D          

 53 55  0  0  1  0            999 V2000
    2.6684    1.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0010    1.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    0.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3334    1.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5885    0.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8984   -0.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -3.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207   -3.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062   -1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1759    1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    0.5149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1924    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.9274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    0.9274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -0.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.0213    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    1.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.1337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    2.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095    1.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -2.7852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -4.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
 13 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 16 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 25  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  1  0  0  0  0
 49 52  1  0  0  0  0
 50 51  2  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0006807
     RDKit          3D
3-Hydroxypropionyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
    2.2199    0.2661    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.7655    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -2.1354    2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.4750    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    0.7745    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    1.1922    0.1652 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3230    0.8194   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    2.8971    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.4995    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -0.8322    0.3321 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2195   -1.9453    1.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -1.3821   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -0.4589   -0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -0.8889   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012   -0.5509   -1.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3411   -1.1601   -1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3986   -0.2615   -0.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2945   -0.6181    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571   -0.9742    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814   -1.2451    2.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1461   -1.0632    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5097   -1.2033    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9829   -1.6070    2.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3331   -0.9372    0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8676   -0.5543   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5459   -0.4266   -0.9263 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6485   -0.6735    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228    1.0250   -0.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4290    2.1420   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    0.9379   -1.7569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1347    1.4403   -2.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    2.6999   -3.5731 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6322    2.2271   -4.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    4.0804   -3.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    3.0172   -2.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -0.6263    0.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4119    0.6910   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.7069    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.3312    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -1.9159    1.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113   -2.0326    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182   -1.6320    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664   -1.7905    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102   -2.1929    1.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501   -1.4896   -0.5163 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7615   -1.6190   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1699   -0.7245    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8147    1.0112    0.4403 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8460    1.5652   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6250    0.7818   -1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7637    2.9455   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596    3.1065   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0487    2.8652   -2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    0.8288    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    1.0102    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -0.1986    3.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -2.9531    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.2634    2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -2.2702    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -1.2345    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.5554    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    3.1594    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -1.7256   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.9943   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -0.3584   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716   -0.8549   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8622   -0.1744   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9297   -1.0248    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8741   -2.1448    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5000   -1.4024    3.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6065   -0.3617   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668    0.9220    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4101    2.5970    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405    1.4631   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1814    4.6881   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    3.9098   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -1.3959   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.6187   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -2.7911    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -1.3215    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -3.0465    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -0.6061   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330   -2.2882   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461   -1.1524   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528   -1.3415   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118   -2.6825   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683   -0.9825    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2720   -0.8428    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0452    3.6512   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    3.1636   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6973    4.1597   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    2.4592   -3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0201    2.9088   -1.1116 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  6
 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
M  END


  Mrv1652309042000322D          

 53 55  0  0  1  0            999 V2000
    2.6684    1.2558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0010    1.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    0.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3334    1.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5885    0.4712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8984   -0.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -3.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207   -3.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062   -1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634   -0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1759    1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779    0.5149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1924    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    0.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.9274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    0.9274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -0.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.0213    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    1.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.1337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    2.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095    1.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -2.7852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -4.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -3.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -2.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
 13 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 16 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 25  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  1  0  0  0  0
 49 52  1  0  0  0  0
 50 51  2  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047956

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1

> <INCHI_KEY>
BERBFZCUSMQABM-IEXPHMLFSA-N

> <FORMULA>
C24H40N7O18P3S

> <MOLECULAR_WEIGHT>
839.6

> <EXACT_MASS>
839.136339644

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.36677377375173

> <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)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-6.461854422814627

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
178.6096

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxypropionyl coenzyme A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006807
     RDKit          3D
3-Hydroxypropionyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
    2.2199    0.2661    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.7655    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -2.1354    2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.4750    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    0.7745    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    1.1922    0.1652 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3230    0.8194   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    2.8971    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.4995    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -0.8322    0.3321 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2195   -1.9453    1.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -1.3821   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -0.4589   -0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -0.8889   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012   -0.5509   -1.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3411   -1.1601   -1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3986   -0.2615   -0.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2945   -0.6181    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571   -0.9742    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814   -1.2451    2.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1461   -1.0632    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5097   -1.2033    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9829   -1.6070    2.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3331   -0.9372    0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8676   -0.5543   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5459   -0.4266   -0.9263 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6485   -0.6735    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228    1.0250   -0.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4290    2.1420   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    0.9379   -1.7569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1347    1.4403   -2.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    2.6999   -3.5731 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6322    2.2271   -4.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    4.0804   -3.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    3.0172   -2.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -0.6263    0.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4119    0.6910   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.7069    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.3312    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -1.9159    1.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113   -2.0326    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182   -1.6320    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664   -1.7905    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102   -2.1929    1.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501   -1.4896   -0.5163 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7615   -1.6190   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1699   -0.7245    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8147    1.0112    0.4403 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8460    1.5652   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6250    0.7818   -1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7637    2.9455   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596    3.1065   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0487    2.8652   -2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    0.8288    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    1.0102    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -0.1986    3.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -2.9531    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.2634    2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -2.2702    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -1.2345    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.5554    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    3.1594    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -1.7256   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.9943   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -0.3584   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716   -0.8549   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8622   -0.1744   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9297   -1.0248    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8741   -2.1448    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5000   -1.4024    3.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6065   -0.3617   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668    0.9220    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4101    2.5970    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405    1.4631   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1814    4.6881   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    3.9098   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -1.3959   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.6187   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -2.7911    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -1.3215    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -3.0465    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -0.6061   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330   -2.2882   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461   -1.1524   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528   -1.3415   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118   -2.6825   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683   -0.9825    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2720   -0.8428    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0452    3.6512   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    3.1636   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6973    4.1597   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    2.4592   -3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0201    2.9088   -1.1116 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  6
 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
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       4.981   2.344   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.735   3.249   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.505   0.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.489   2.344   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.965   0.880   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.410  -0.366   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.611  -5.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.224  -5.969   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.945  -5.969   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -10.278  -5.199   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -11.612  -5.969   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.892  -2.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.278  -3.659   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -8.892  -1.349   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0     -11.559  -1.349   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.225  -0.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.558   0.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.662   3.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.892   1.731   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.122   3.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.225   0.961   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.559   1.731   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.224   1.731   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.144   1.731   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.064   1.731   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.684   3.271   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.684   0.191   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.604   3.271   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.604   0.191   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      -4.684   1.731   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      -1.604   1.731   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0       1.025   2.820   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.060  -0.366   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.520  -1.906   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.600  -1.906   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       2.060  -1.906   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0       2.060  -3.446   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       6.446   2.820   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       7.590   1.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.072   4.227   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.924   2.560   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       7.590   0.250   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       8.603   4.066   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      10.258   1.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.924  -0.520   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      10.258   0.250   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      11.591   2.560   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      -4.890  -5.199   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      -2.223  -5.199   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.557  -5.969   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.557  -7.509   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.890  -5.969   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.444  -5.199   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9   10    7                                                       
CONECT   10   13    9   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   21   17   18   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50   52                                                       
CONECT   50   48   49   51                                                  
CONECT   51   50                                                            
CONECT   52   49   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

COMPND    HMDB0006807
HETATM    1  C1  UNL     1       2.220   0.266   2.753  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.784  -0.765   1.739  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.878  -2.135   2.320  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.343  -0.475   1.278  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.293   0.774   0.706  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.238   1.192   0.165  1.00  0.00           P  
HETATM    7  O2  UNL     1      -1.323   0.819  -1.311  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.356   2.897   0.218  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.475   0.499   1.056  1.00  0.00           O  
HETATM   10  P2  UNL     1      -3.176  -0.832   0.332  1.00  0.00           P  
HETATM   11  O5  UNL     1      -3.219  -1.945   1.369  1.00  0.00           O  
HETATM   12  O6  UNL     1      -2.247  -1.382  -0.977  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.750  -0.459  -0.157  1.00  0.00           O  
HETATM   14  C5  UNL     1      -4.987  -0.889  -1.467  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.401  -0.551  -1.899  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.341  -1.160  -1.079  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.399  -0.261  -0.958  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.295  -0.618   0.090  1.00  0.00           N  
HETATM   19  C8  UNL     1      -8.957  -0.974   1.341  1.00  0.00           C  
HETATM   20  N2  UNL     1     -10.081  -1.245   2.063  1.00  0.00           N  
HETATM   21  C9  UNL     1     -11.146  -1.063   1.276  1.00  0.00           C  
HETATM   22  C10 UNL     1     -12.510  -1.203   1.519  1.00  0.00           C  
HETATM   23  N3  UNL     1     -12.983  -1.607   2.796  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.333  -0.937   0.490  1.00  0.00           N  
HETATM   25  C11 UNL     1     -12.868  -0.554  -0.717  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.546  -0.427  -0.926  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.649  -0.674   0.051  1.00  0.00           C  
HETATM   28  C13 UNL     1      -7.623   1.025  -0.668  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.429   2.142  -0.786  1.00  0.00           O  
HETATM   30  C14 UNL     1      -6.575   0.938  -1.757  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.135   1.440  -2.931  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.212   2.700  -3.573  1.00  0.00           P  
HETATM   33  O11 UNL     1      -5.632   2.227  -4.887  1.00  0.00           O  
HETATM   34  O12 UNL     1      -7.110   4.080  -3.858  1.00  0.00           O  
HETATM   35  O13 UNL     1      -4.886   3.017  -2.547  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.636  -0.626   0.474  1.00  0.00           C  
HETATM   37  O14 UNL     1       2.412   0.691  -0.020  1.00  0.00           O  
HETATM   38  C16 UNL     1       4.083  -0.707   0.744  1.00  0.00           C  
HETATM   39  O15 UNL     1       4.805   0.331   0.685  1.00  0.00           O  
HETATM   40  N6  UNL     1       4.704  -1.916   1.069  1.00  0.00           N  
HETATM   41  C17 UNL     1       6.111  -2.033   1.337  1.00  0.00           C  
HETATM   42  C18 UNL     1       6.918  -1.632   0.132  1.00  0.00           C  
HETATM   43  C19 UNL     1       8.366  -1.791   0.456  1.00  0.00           C  
HETATM   44  O16 UNL     1       8.710  -2.193   1.594  1.00  0.00           O  
HETATM   45  N7  UNL     1       9.350  -1.490  -0.516  1.00  0.00           N  
HETATM   46  C20 UNL     1      10.761  -1.619  -0.279  1.00  0.00           C  
HETATM   47  C21 UNL     1      11.170  -0.724   0.842  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.815   1.011   0.440  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.846   1.565  -0.915  1.00  0.00           C  
HETATM   50  O17 UNL     1      12.625   0.782  -1.403  1.00  0.00           O  
HETATM   51  C23 UNL     1      11.764   2.946  -1.441  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.760   3.106  -2.567  1.00  0.00           C  
HETATM   53  O18 UNL     1      14.049   2.865  -2.097  1.00  0.00           O  
HETATM   54  H1  UNL     1       1.340   0.829   3.150  1.00  0.00           H  
HETATM   55  H2  UNL     1       2.923   1.010   2.315  1.00  0.00           H  
HETATM   56  H3  UNL     1       2.760  -0.199   3.615  1.00  0.00           H  
HETATM   57  H4  UNL     1       1.821  -2.953   1.580  1.00  0.00           H  
HETATM   58  H5  UNL     1       2.766  -2.263   2.966  1.00  0.00           H  
HETATM   59  H6  UNL     1       1.002  -2.270   3.015  1.00  0.00           H  
HETATM   60  H7  UNL     1       0.023  -1.234   0.567  1.00  0.00           H  
HETATM   61  H8  UNL     1      -0.288  -0.555   2.197  1.00  0.00           H  
HETATM   62  H9  UNL     1      -1.459   3.159   1.180  1.00  0.00           H  
HETATM   63  H10 UNL     1      -2.791  -1.726  -1.705  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.805  -1.994  -1.536  1.00  0.00           H  
HETATM   65  H12 UNL     1      -4.280  -0.358  -2.121  1.00  0.00           H  
HETATM   66  H13 UNL     1      -6.572  -0.855  -2.951  1.00  0.00           H  
HETATM   67  H14 UNL     1      -8.862  -0.174  -1.946  1.00  0.00           H  
HETATM   68  H15 UNL     1      -7.930  -1.025   1.681  1.00  0.00           H  
HETATM   69  H16 UNL     1     -13.874  -2.145   2.842  1.00  0.00           H  
HETATM   70  H17 UNL     1     -12.500  -1.402   3.695  1.00  0.00           H  
HETATM   71  H18 UNL     1     -13.607  -0.362  -1.486  1.00  0.00           H  
HETATM   72  H19 UNL     1      -7.167   0.922   0.331  1.00  0.00           H  
HETATM   73  H20 UNL     1      -8.410   2.597   0.115  1.00  0.00           H  
HETATM   74  H21 UNL     1      -5.640   1.463  -1.479  1.00  0.00           H  
HETATM   75  H22 UNL     1      -7.181   4.688  -3.086  1.00  0.00           H  
HETATM   76  H23 UNL     1      -5.050   3.910  -2.119  1.00  0.00           H  
HETATM   77  H24 UNL     1       2.326  -1.396  -0.232  1.00  0.00           H  
HETATM   78  H25 UNL     1       2.320   0.619  -0.985  1.00  0.00           H  
HETATM   79  H26 UNL     1       4.119  -2.791   1.110  1.00  0.00           H  
HETATM   80  H27 UNL     1       6.433  -1.321   2.156  1.00  0.00           H  
HETATM   81  H28 UNL     1       6.388  -3.047   1.701  1.00  0.00           H  
HETATM   82  H29 UNL     1       6.696  -0.606  -0.137  1.00  0.00           H  
HETATM   83  H30 UNL     1       6.633  -2.288  -0.725  1.00  0.00           H  
HETATM   84  H31 UNL     1       9.046  -1.152  -1.467  1.00  0.00           H  
HETATM   85  H32 UNL     1      11.353  -1.342  -1.178  1.00  0.00           H  
HETATM   86  H33 UNL     1      11.012  -2.683  -0.076  1.00  0.00           H  
HETATM   87  H34 UNL     1      10.668  -0.983   1.779  1.00  0.00           H  
HETATM   88  H35 UNL     1      12.272  -0.843   1.031  1.00  0.00           H  
HETATM   89  H36 UNL     1      12.045   3.651  -0.625  1.00  0.00           H  
HETATM   90  H37 UNL     1      10.741   3.164  -1.821  1.00  0.00           H  
HETATM   91  H38 UNL     1      12.697   4.160  -2.955  1.00  0.00           H  
HETATM   92  H39 UNL     1      12.488   2.459  -3.429  1.00  0.00           H  
HETATM   93  H40 UNL     1      14.020   2.909  -1.112  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
END

HMDB0006807
     RDKit          3D
3-Hydroxypropionyl-CoA
 93 95  0  0  0  0  0  0  0  0999 V2000
    2.2199    0.2661    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.7655    1.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -2.1354    2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.4750    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    0.7745    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    1.1922    0.1652 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3230    0.8194   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    2.8971    0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    0.4995    1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -0.8322    0.3321 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.2195   -1.9453    1.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -1.3821   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7502   -0.4589   -0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -0.8889   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012   -0.5509   -1.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3411   -1.1601   -1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3986   -0.2615   -0.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2945   -0.6181    0.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571   -0.9742    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0814   -1.2451    2.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1461   -1.0632    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5097   -1.2033    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9829   -1.6070    2.7956 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3331   -0.9372    0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8676   -0.5543   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5459   -0.4266   -0.9263 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6485   -0.6735    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6228    1.0250   -0.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4290    2.1420   -0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5749    0.9379   -1.7569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1347    1.4403   -2.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115    2.6999   -3.5731 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6322    2.2271   -4.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1099    4.0804   -3.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    3.0172   -2.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -0.6263    0.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4119    0.6910   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -0.7069    0.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.3312    0.6852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -1.9159    1.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113   -2.0326    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9182   -1.6320    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664   -1.7905    0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7102   -2.1929    1.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3501   -1.4896   -0.5163 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7615   -1.6190   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1699   -0.7245    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8147    1.0112    0.4403 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8460    1.5652   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6250    0.7818   -1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7637    2.9455   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596    3.1065   -2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0487    2.8652   -2.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    0.8288    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    1.0102    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -0.1986    3.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -2.9531    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.2634    2.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -2.2702    3.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -1.2345    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.5554    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    3.1594    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -1.7256   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.9943   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -0.3584   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5716   -0.8549   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8622   -0.1744   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9297   -1.0248    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8741   -2.1448    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5000   -1.4024    3.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6065   -0.3617   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1668    0.9220    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4101    2.5970    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405    1.4631   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1814    4.6881   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498    3.9098   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -1.3959   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.6187   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -2.7911    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -1.3215    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -3.0465    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -0.6061   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330   -2.2882   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0461   -1.1524   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3528   -1.3415   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118   -2.6825   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683   -0.9825    1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2720   -0.8428    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0452    3.6512   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    3.1636   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6973    4.1597   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    2.4592   -3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0201    2.9088   -1.1116 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
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 28 72  1  1
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 34 75  1  0
 35 76  1  0
 36 77  1  6
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 40 79  1  0
 41 80  1  0
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 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
M  END

Synonyms

Value	Source
3-Hydroxypropanoyl coenzymea	ChEBI
3-Hydroxypropionyl coenzyme A	ChEBI
3-Hydroxypropionyl-CoA	ChEBI
beta-Hydroxypropionyl-CoA	ChEBI
b-Hydroxypropionyl-CoA	Generator
Β-hydroxypropionyl-CoA	Generator
3-Hydroxypropanoyl coenzyme A	HMDB
3-Hydroxypropanoyl-CoA	HMDB
3-Hydroxypropanoyl-coenzyme A	HMDB
3-Hydroxypropionyl-coenzyme A	HMDB
beta-Hydroxypropionyl-coenzyme A	HMDB

Molecular Formula

C₂₄H₄₀N₇O₁₈P₃S

Average Mass

839.6

Monoisotopic Mass

839.136339644

IUPAC Name

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

Traditional Name

3-hydroxypropionyl coenzyme A

CAS Registry Number

157786-88-4

SMILES

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

InChI Identifier

InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

3-hydroxy fatty acyl-CoA (CHEBI:27762 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	4.35 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-6.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	178.61 m³·mol⁻¹	ChemAxon
Polarizability	75.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0300000090-a82d2d516ca943d72c80	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1902000020-b39da26a998aa34c50d8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1209000000-fa0e10752c42179b290b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000190-d665b090f2618519db91	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000w-9100002850-e526e5730e2eaa7d5372	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9002304800-0d1446692ec238dd61c4	2021-09-25	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192047	Peroxisomal bifunctional enzyme	Unknown	Q08426	Homo sapiens
MMDBp0192055	Enoyl-CoA hydratase, mitochondrial	Enzyme	P30084	Homo sapiens
MMDBp0192056	Trifunctional enzyme subunit alpha, mitochondrial	Unknown	P40939	Homo sapiens
MMDBp0193982	3-hydroxyisobutyryl-CoA hydrolase, mitochondrial	Enzyme	Q6NVY1	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000068	3-Hydroxypropionyl-CoA	Hydroxypropionic acid	Not Available	3-Hydroxyisobutyryl-Coenzyme A Hydrolase	VMH	8824301
MMDBr0002015	Water	3-Hydroxypropionyl-CoA	Au rna binding protein/enoyl-coa hydratase	Propenoyl Coenzyme A Hydrolase, Mitochondrial	VMH	8824301
MMDBr0002016	Water	3-Hydroxypropionyl-CoA	Enoyl-coa, hydratase/3-hydroxyacyl coa dehydrogenase	Propenoyl Coenzyme A Hydrolase, Peroxisomal	VMH	8188243
MMDBr0002616	3-Hydroxypropionyl-CoA	Hydroxypropionic acid	3-hydroxyisobutyryl-coa hydrolase	3-Hydroxyisobutyryl Coenzyme A Hydrolase	VMH	30371894
MMDBr0010814	3-Hydroxypropionyl-CoA	Hydrogen Ion	Alcohol dehydrogenase 5 (class iii), chi polypeptide	HMR_9804	VMH	30371894
MMDBr0014651	3-Hydroxypropionyl-CoA	acryloyl-CoA	3-hydroxypropionyl-coenzyme A dehydratase	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0014654	3-hydroxypropanoic acid	3-Hydroxypropionyl-CoA	3-hydroxypropionyl-coenzyme A synthetase	Synthesis	RHEA	34755880
MMDBr0017650	3-hydroxypropanoic acid	3-Hydroxypropionyl-CoA	3-hydroxypropionate--CoA ligase [ADP-forming]	Ligation	RHEA	34755880
MMDBr0038830	3-Hydroxypropionyl-CoA	3-hydroxypropanoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	46	Human feces; Human sputum; Human ; Human unknown; Human pleural fluid plaque	Metabolic reconstruction
Bacteria	Firmicutes	15	Human feces; Human	Metabolic reconstruction
Bacteria	Actinobacteria	42	Human feces; Human	Metabolic reconstruction
Archaea/Archaea	Crenarchaeota	2
Archaea/Archaea	Thaumarchaeota	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006807

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024093

KNApSAcK ID

Not Available

Chemspider ID

10140164

KEGG Compound ID

C05668

BioCyc ID

3-HYDROXY-PROPIONYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11966171

PDB ID

Not Available

ChEBI ID

27762

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bucholtz ML, Light RJ: Acetylation of 13-sophorosyloxydocosanoic acid by an acetyltransferase purified from Candida bogoriensis. J Biol Chem. 1976 Jan 25;251(2):424-30. [PubMed:1245481 ]
Brass EP, Tahiliani AG, Allen RH, Stabler SP: Coenzyme A metabolism in vitamin B-12-deficient rats. J Nutr. 1990 Mar;120(3):290-7. doi: 10.1093/jn/120.3.290. [PubMed:2319347 ]
DeBuysere MS, Olson MS: The analysis of acyl-coenzyme A derivatives by reverse-phase high-performance liquid chromatography. Anal Biochem. 1983 Sep;133(2):373-9. doi: 10.1016/0003-2697(83)90097-0. [PubMed:6638498 ]

Showing metabocard for 3-Hydroxypropionyl-CoA (MMDBc0047956)

MOL for #<Metabolite:0x000055c79c1a4028>

3D MOL for #<Metabolite:0x000055c79c1a4028>

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3D-SDF for #<Metabolite:0x000055c79c1a4028>

PDB for #<Metabolite:0x000055c79c1a4028>

3D PDB for #<Metabolite:0x000055c79c1a4028>

SMILES for #<Metabolite:0x000055c79c1a4028>

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Structure for #<Metabolite:0x000055c79c1a4028>

3D Structure for #<Metabolite:0x000055c79c1a4028>