Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-12 13:32:54 UTC

Update Date

2022-03-07 02:49:33 UTC

HMDB ID

HMDB0006807

Secondary Accession Numbers

HMDB0002125
HMDB02125
HMDB06807

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>
HMDB0006807

> <DATABASE_NAME>
hmdb

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₂₄H₄₀N₇O₁₈P₃S

Average Molecular Weight

839.6

Monoisotopic Molecular Weight

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 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0006807)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0006807)

Source

Endogenous

Endogenous (HMDB: HMDB0006807)

Animal

Animal (HMDB: HMDB0006807)

Exogenous

Food

Food (HMDB: HMDB0006807)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

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

Fruit vegetable

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

Tuber

Stalk vegetable

Other vegetable

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

Mushroom

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

Fruit

Tropical fruit

Citrus

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

Pome

Berry

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

Other fruit

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

Drupe

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

Nut

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

Cereal and cereal product

Cereal

Cereal product

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

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

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

Bean

Green lentil (FooDB: FOOD00970)

Gourd

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

Coffee and coffee product

Coffee

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

Soy

Soy bean (FooDB: FOOD00085)

Soy product

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

Dish

Other dish

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

Tea

Herbal tea

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

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Exogenous (HMDB: HMDB0006807)

Process

Role

Biological role

Energy source (HMDB: HMDB0006807)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0006807)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.35 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	242.904	30932474
DeepCCS	[M-H]-	241.18	30932474
DeepCCS	[M-2H]-	275.216	30932474
DeepCCS	[M+Na]+	249.233	30932474
AllCCS	[M+H]+	252.4	32859911
AllCCS	[M+H-H2O]+	252.8	32859911
AllCCS	[M+NH4]+	252.0	32859911
AllCCS	[M+Na]+	251.9	32859911
AllCCS	[M-H]-	251.9	32859911
AllCCS	[M+Na-2H]-	255.9	32859911
AllCCS	[M+HCOO]-	260.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxypropionyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO	5702.4	Standard polar	33892256
3-Hydroxypropionyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO	4277.0	Standard non polar	33892256
3-Hydroxypropionyl-CoA	CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO	6602.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 10V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 20V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 40V, Positive-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 10V, Positive-QTOF	splash10-0006-0300000090-a82d2d516ca943d72c80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 20V, Positive-QTOF	splash10-000i-1902000020-b39da26a998aa34c50d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 40V, Positive-QTOF	splash10-001i-1209000000-fa0e10752c42179b290b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 10V, Negative-QTOF	splash10-000i-0000000190-d665b090f2618519db91	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 20V, Negative-QTOF	splash10-000w-9100002850-e526e5730e2eaa7d5372	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxypropionyl-CoA 40V, Negative-QTOF	splash10-002f-9002304800-0d1446692ec238dd61c4	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Propanoate metabolism	Not Available
Malonic Aciduria		Not Available
Methylmalonic Aciduria Due to Cobalamin-Related Disorders		Not Available
Malonyl-coa decarboxylase deficiency		Not Available

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

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

VMH ID

3HPCOA

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [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. [PubMed:6638498 ]
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 ]

Enzymes

Enzyme Details

1. Peroxisomal bifunctional enzyme

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: EHHADH
Uniprot ID:: Q08426
Molecular weight:: 69153.26

Reactions

3-Hydroxypropionyl-CoA → Acrylyl-CoA + Water	details

Enzyme Details

2. Enoyl-CoA hydratase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
Gene Name:: ECHS1
Uniprot ID:: P30084
Molecular weight:: 31387.085

Reactions

3-Hydroxypropionyl-CoA → Acrylyl-CoA + Water	details

Enzyme Details

3. Trifunctional enzyme subunit alpha, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Bifunctional subunit.
Gene Name:: HADHA
Uniprot ID:: P40939
Molecular weight:: 82998.97

Reactions

3-Hydroxypropionyl-CoA → Acrylyl-CoA + Water	details

Enzyme Details

4. 3-hydroxyisobutyryl-CoA hydrolase, mitochondrial

General function:: Involved in catalytic activity
Specific function:: Hydrolyzes 3-hydroxyisobutyryl-CoA (HIBYL-CoA), a saline catabolite. Has high activity toward isobutyryl-CoA. Could be an isobutyryl-CoA dehydrogenase that functions in valine catabolism. Also hydrolyzes 3-hydroxypropanoyl-CoA.
Gene Name:: HIBCH
Uniprot ID:: Q6NVY1
Molecular weight:: 43481.935

Reactions

3-Hydroxypropionyl-CoA + Phosphate + ADP → Hydroxypropionic acid + Coenzyme A + Adenosine triphosphate	details
Hydroxypropionic acid + Coenzyme A → 3-Hydroxypropionyl-CoA + Water	details

Showing metabocard for 3-Hydroxypropionyl-CoA (HMDB0006807)

MOL for HMDB0006807 (3-Hydroxypropionyl-CoA)

3D MOL for HMDB0006807 (3-Hydroxypropionyl-CoA)

3D SDF for HMDB0006807 (3-Hydroxypropionyl-CoA)

3D-SDF for HMDB0006807 (3-Hydroxypropionyl-CoA)

PDB for HMDB0006807 (3-Hydroxypropionyl-CoA)

3D PDB for HMDB0006807 (3-Hydroxypropionyl-CoA)

SMILES for HMDB0006807 (3-Hydroxypropionyl-CoA)

INCHI for HMDB0006807 (3-Hydroxypropionyl-CoA)

Structure for HMDB0006807 (3-Hydroxypropionyl-CoA)

3D Structure for HMDB0006807 (3-Hydroxypropionyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions