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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 04:27:29 UTC

Update Date

2022-03-07 03:17:56 UTC

HMDB ID

HMDB0062572

Secondary Accession Numbers

HMDB62572

Metabolite Identification

Common Name

3-hydroxypropanoyl-CoA(4-)

Description

4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid 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. 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid is a strong basic compound (based on its pKa).

Structure

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


  Mrv1652305161800592D          

 53 55  0  0  0  0            999 V2000
    8.1723   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -3.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8881   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6026   -3.6493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4605   -3.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.9493    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -7.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434   -8.1868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -7.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559   -8.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -8.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -9.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -9.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282  -10.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213  -10.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857  -11.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982  -12.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462  -12.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925  -12.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388  -12.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526  -13.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714  -12.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576  -11.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113  -11.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787  -11.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088  -10.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883  -10.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -9.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -8.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -8.1422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -8.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -7.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -7.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46 31  1  0  0  0  0
 43 34  1  0  0  0  0
 43 37  1  0  0  0  0
 50  3  1  0  0  0  0
 51  7  1  0  0  0  0
 52 48  1  0  0  0  0
 53 48  1  0  0  0  0
M  END

HMDB0062572
     RDKit          3D
3-hydroxypropanoyl-CoA(4-)
 93 95  0  0  0  0  0  0  0  0999 V2000
    2.6768    2.6651   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.2500    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.3439    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.3696   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    0.8417   -0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -0.0480   -1.7678 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0687    0.0929   -3.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -1.6865   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    0.5902   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -0.1344   -0.1411 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4077   -1.6333   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.4817    1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    0.2421   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -0.9270   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681   -0.4404   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713    0.2807   -1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9841    0.1159   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7594    1.2845   -1.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3153    2.3725   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3217    3.2439   -0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4397    2.7367   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7380    3.1922   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0928    4.4526   -0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6323    2.3999   -1.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2970    1.2037   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0243    0.7820   -1.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0697    1.5002   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5097   -1.1654   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7613   -0.9916   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4692   -1.5493    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0984   -1.6987    1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9213   -3.2500    1.8560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1512   -4.1673    0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4665   -3.9026    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1691   -3.1674    3.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    0.8866    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    1.8540    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -0.4708    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.8905    1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -1.3352   -0.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411   -1.2489   -1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874   -1.6751   -1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9218   -0.8370   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071    0.5538   -1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6841   -1.2320   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8733   -2.5207    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2948   -3.0540    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5095   -2.0192    1.2137 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153   -0.4219    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0689   -0.1682   -0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6809    0.5348    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6815    1.8013    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4068    2.3288    0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    3.0757   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    2.6827   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    3.3014    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.9984    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.3979    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.7472    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.4407   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.6880   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -2.2477   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.9667    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683   -1.5250    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -1.4527   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678    0.2139    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9699    0.0236   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3071    2.5637   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4708    4.6003    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9653    5.2928   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0567    0.5784   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5968   -1.9458   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3306   -1.7518   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970   -2.5340   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7238   -3.8662    3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4595   -2.3512    3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    1.1217   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    1.7175    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -1.0794    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428   -1.9905   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -0.2874   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -2.7379   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.4999   -2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    1.1972   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370   -3.2718   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5477    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5603   -3.2200   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219   -4.0473    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107    0.8303    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6866    0.1097    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765    1.5831   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382    2.5505    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635    3.2849   -0.0966 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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  0
 17 67  1  0
 19 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 39 79  1  0
 41 80  1  0
 41 81  1  0
 42 82  1  0
 42 83  1  0
 44 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


  Mrv1652305161800592D          

 53 55  0  0  0  0            999 V2000
    8.1723   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -3.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0302   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4592   -4.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1736   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8881   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6026   -3.6493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3171   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0315   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460   -4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4605   -3.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -5.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -6.9493    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -6.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579   -7.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434   -8.1868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -7.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559   -8.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -8.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -9.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -9.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282  -10.6573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213  -10.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857  -11.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982  -12.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462  -12.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925  -12.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388  -12.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526  -13.7305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714  -12.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576  -11.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113  -11.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787  -11.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088  -10.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883  -10.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -9.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -8.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -8.1422    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544   -8.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447   -2.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -7.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154   -7.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46 31  1  0  0  0  0
 43 34  1  0  0  0  0
 43 37  1  0  0  0  0
 50  3  1  0  0  0  0
 51  7  1  0  0  0  0
 52 48  1  0  0  0  0
 53 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062572

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(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)

> <INCHI_KEY>
BERBFZCUSMQABM-UHFFFAOYSA-N

> <FORMULA>
C24H40N7O18P3S

> <MOLECULAR_WEIGHT>
839.6

> <EXACT_MASS>
839.136339644

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.68652343158459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-4.825906116074636

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.891689686955679

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201999700489866

> <JCHEM_PKA_STRONGEST_BASIC>
4.160659201176722

> <JCHEM_POLAR_SURFACE_AREA>
390.8400000000001

> <JCHEM_REFRACTIVITY>
179.65300000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062572
     RDKit          3D
3-hydroxypropanoyl-CoA(4-)
 93 95  0  0  0  0  0  0  0  0999 V2000
    2.6768    2.6651   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.2500    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.3439    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.3696   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    0.8417   -0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -0.0480   -1.7678 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0687    0.0929   -3.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -1.6865   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    0.5902   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -0.1344   -0.1411 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4077   -1.6333   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.4817    1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    0.2421   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -0.9270   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681   -0.4404   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713    0.2807   -1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9841    0.1159   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7594    1.2845   -1.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3153    2.3725   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3217    3.2439   -0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4397    2.7367   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7380    3.1922   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0928    4.4526   -0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6323    2.3999   -1.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2970    1.2037   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0243    0.7820   -1.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0697    1.5002   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5097   -1.1654   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7613   -0.9916   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4692   -1.5493    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0984   -1.6987    1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9213   -3.2500    1.8560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1512   -4.1673    0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4665   -3.9026    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1691   -3.1674    3.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    0.8866    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    1.8540    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -0.4708    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.8905    1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -1.3352   -0.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411   -1.2489   -1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874   -1.6751   -1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9218   -0.8370   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071    0.5538   -1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6841   -1.2320   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8733   -2.5207    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2948   -3.0540    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5095   -2.0192    1.2137 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153   -0.4219    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0689   -0.1682   -0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6809    0.5348    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6815    1.8013    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4068    2.3288    0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    3.0757   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    2.6827   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    3.3014    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.9984    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.3979    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.7472    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.4407   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.6880   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -2.2477   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.9667    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683   -1.5250    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -1.4527   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678    0.2139    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9699    0.0236   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3071    2.5637   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4708    4.6003    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9653    5.2928   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0567    0.5784   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5968   -1.9458   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3306   -1.7518   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970   -2.5340   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7238   -3.8662    3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4595   -2.3512    3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    1.1217   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    1.7175    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -1.0794    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428   -1.9905   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -0.2874   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -2.7379   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.4999   -2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    1.1972   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370   -3.2718   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5477    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5603   -3.2200   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219   -4.0473    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107    0.8303    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6866    0.1097    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765    1.5831   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382    2.5505    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635    3.2849   -0.0966 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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  0
 17 67  1  0
 19 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 39 79  1  0
 41 80  1  0
 41 81  1  0
 42 82  1  0
 42 83  1  0
 44 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                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  C   UNK     0      15.255  -7.582   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.921  -6.812   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.589  -6.812   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      17.922  -7.582   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      19.256  -6.812   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.590  -7.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.923  -6.812   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      23.257  -7.582   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      24.591  -6.812   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.924  -7.582   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      27.258  -6.812   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      28.592  -7.582   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      28.592  -9.122   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      29.926  -6.812   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.259  -7.582   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      32.593  -6.812   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.255  -9.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.715  -9.122   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.795  -9.122   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.255 -10.662   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.921 -11.432   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      13.921 -12.972   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      12.381 -12.972   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.461 -12.972   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.921 -14.512   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      12.588 -15.282   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      11.818 -13.948   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.358 -16.616   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.254 -16.052   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.254 -17.592   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.920 -18.362   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.759 -19.894   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.253 -20.214   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.627 -21.621   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.397 -22.954   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.366 -24.099   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.959 -23.472   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.552 -24.099   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       4.391 -25.630   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       3.307 -23.194   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       3.468 -21.662   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.874 -21.036   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       6.120 -21.941   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.483 -18.880   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.951 -18.719   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.513 -17.736   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.193 -16.229   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0       9.338 -15.199   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      10.368 -16.343   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.589  -5.272   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      21.923  -5.272   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.307 -14.054   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.482 -14.168   0.000  0.00  0.00           O+0
CONECT    1    2    3   17                                                  
CONECT    2    1                                                            
CONECT    3    1    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   51                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    1   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   34   37                                                  
CONECT   44   33   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   31                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   52   53                                             
CONECT   49   48                                                            
CONECT   50    3                                                            
CONECT   51    7                                                            
CONECT   52   48                                                            
CONECT   53   48                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

COMPND    HMDB0062572
HETATM    1  C1  UNL     1       2.677   2.665  -0.468  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.764   1.250   0.128  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.191   1.344   1.496  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.935   0.370  -0.782  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.627   0.842  -0.792  1.00  0.00           O  
HETATM    6  P1  UNL     1      -0.395  -0.048  -1.768  1.00  0.00           P  
HETATM    7  O2  UNL     1      -0.069   0.093  -3.237  1.00  0.00           O  
HETATM    8  O3  UNL     1      -0.425  -1.687  -1.401  1.00  0.00           O  
HETATM    9  O4  UNL     1      -1.968   0.590  -1.556  1.00  0.00           O  
HETATM   10  P2  UNL     1      -2.593  -0.134  -0.141  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.408  -1.633  -0.233  1.00  0.00           O  
HETATM   12  O6  UNL     1      -1.757   0.482   1.169  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.240   0.242  -0.108  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.031  -0.927  -0.050  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.468  -0.440  -0.027  1.00  0.00           C  
HETATM   16  O8  UNL     1      -6.671   0.281  -1.192  1.00  0.00           O  
HETATM   17  C7  UNL     1      -7.984   0.116  -1.567  1.00  0.00           C  
HETATM   18  N1  UNL     1      -8.759   1.284  -1.170  1.00  0.00           N  
HETATM   19  C8  UNL     1      -8.315   2.372  -0.516  1.00  0.00           C  
HETATM   20  N2  UNL     1      -9.322   3.244  -0.325  1.00  0.00           N  
HETATM   21  C9  UNL     1     -10.440   2.737  -0.852  1.00  0.00           C  
HETATM   22  C10 UNL     1     -11.738   3.192  -0.941  1.00  0.00           C  
HETATM   23  N3  UNL     1     -12.093   4.453  -0.396  1.00  0.00           N  
HETATM   24  N4  UNL     1     -12.632   2.400  -1.556  1.00  0.00           N  
HETATM   25  C11 UNL     1     -12.297   1.204  -2.073  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.024   0.782  -1.974  1.00  0.00           N  
HETATM   27  C12 UNL     1     -10.070   1.500  -1.381  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.510  -1.165  -1.023  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.761  -0.992  -0.421  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.469  -1.549   0.003  1.00  0.00           C  
HETATM   31  O10 UNL     1      -8.098  -1.699   1.219  1.00  0.00           O  
HETATM   32  P3  UNL     1      -7.921  -3.250   1.856  1.00  0.00           P  
HETATM   33  O11 UNL     1      -7.151  -4.167   0.949  1.00  0.00           O  
HETATM   34  O12 UNL     1      -9.467  -3.903   2.082  1.00  0.00           O  
HETATM   35  O13 UNL     1      -7.169  -3.167   3.383  1.00  0.00           O  
HETATM   36  C15 UNL     1       4.232   0.887   0.074  1.00  0.00           C  
HETATM   37  O14 UNL     1       4.911   1.854   0.855  1.00  0.00           O  
HETATM   38  C16 UNL     1       4.542  -0.471   0.490  1.00  0.00           C  
HETATM   39  O15 UNL     1       4.227  -0.890   1.783  1.00  0.00           O  
HETATM   40  N6  UNL     1       5.097  -1.335  -0.255  1.00  0.00           N  
HETATM   41  C17 UNL     1       5.541  -1.249  -1.595  1.00  0.00           C  
HETATM   42  C18 UNL     1       6.987  -1.675  -1.775  1.00  0.00           C  
HETATM   43  C19 UNL     1       7.922  -0.837  -0.982  1.00  0.00           C  
HETATM   44  O16 UNL     1       8.007   0.554  -1.259  1.00  0.00           O  
HETATM   45  N7  UNL     1       8.684  -1.232  -0.047  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.873  -2.521   0.503  1.00  0.00           C  
HETATM   47  C21 UNL     1      10.295  -3.054   0.386  1.00  0.00           C  
HETATM   48  S1  UNL     1      11.509  -2.019   1.214  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.715  -0.422   0.443  1.00  0.00           C  
HETATM   50  O17 UNL     1      11.069  -0.168  -0.546  1.00  0.00           O  
HETATM   51  C23 UNL     1      12.681   0.535   1.054  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.682   1.801   0.221  1.00  0.00           C  
HETATM   53  O18 UNL     1      11.407   2.329   0.224  1.00  0.00           O  
HETATM   54  H1  UNL     1       1.647   3.076  -0.310  1.00  0.00           H  
HETATM   55  H2  UNL     1       3.010   2.683  -1.504  1.00  0.00           H  
HETATM   56  H3  UNL     1       3.360   3.301   0.128  1.00  0.00           H  
HETATM   57  H4  UNL     1       1.117   0.998   1.433  1.00  0.00           H  
HETATM   58  H5  UNL     1       2.107   2.398   1.867  1.00  0.00           H  
HETATM   59  H6  UNL     1       2.652   0.747   2.275  1.00  0.00           H  
HETATM   60  H7  UNL     1       2.305   0.441  -1.823  1.00  0.00           H  
HETATM   61  H8  UNL     1       1.946  -0.688  -0.438  1.00  0.00           H  
HETATM   62  H9  UNL     1      -0.322  -2.248  -2.199  1.00  0.00           H  
HETATM   63  H10 UNL     1      -2.406   0.967   1.755  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.768  -1.525   0.830  1.00  0.00           H  
HETATM   65  H12 UNL     1      -4.843  -1.453  -1.013  1.00  0.00           H  
HETATM   66  H13 UNL     1      -6.568   0.214   0.871  1.00  0.00           H  
HETATM   67  H14 UNL     1      -7.970   0.024  -2.694  1.00  0.00           H  
HETATM   68  H15 UNL     1      -7.307   2.564  -0.174  1.00  0.00           H  
HETATM   69  H16 UNL     1     -12.471   4.600   0.559  1.00  0.00           H  
HETATM   70  H17 UNL     1     -11.965   5.293  -0.998  1.00  0.00           H  
HETATM   71  H18 UNL     1     -13.057   0.578  -2.572  1.00  0.00           H  
HETATM   72  H19 UNL     1      -8.597  -1.946  -1.818  1.00  0.00           H  
HETATM   73  H20 UNL     1     -10.331  -1.752  -0.658  1.00  0.00           H  
HETATM   74  H21 UNL     1      -6.997  -2.534  -0.238  1.00  0.00           H  
HETATM   75  H22 UNL     1      -9.724  -3.866   3.048  1.00  0.00           H  
HETATM   76  H23 UNL     1      -7.459  -2.351   3.855  1.00  0.00           H  
HETATM   77  H24 UNL     1       4.547   1.122  -0.963  1.00  0.00           H  
HETATM   78  H25 UNL     1       4.769   1.718   1.807  1.00  0.00           H  
HETATM   79  H26 UNL     1       4.956  -1.079   2.460  1.00  0.00           H  
HETATM   80  H27 UNL     1       4.943  -1.991  -2.190  1.00  0.00           H  
HETATM   81  H28 UNL     1       5.393  -0.287  -2.098  1.00  0.00           H  
HETATM   82  H29 UNL     1       7.167  -2.738  -1.605  1.00  0.00           H  
HETATM   83  H30 UNL     1       7.287  -1.500  -2.852  1.00  0.00           H  
HETATM   84  H31 UNL     1       7.641   1.197  -0.569  1.00  0.00           H  
HETATM   85  H32 UNL     1       8.237  -3.272  -0.006  1.00  0.00           H  
HETATM   86  H33 UNL     1       8.615  -2.548   1.593  1.00  0.00           H  
HETATM   87  H34 UNL     1      10.560  -3.220  -0.697  1.00  0.00           H  
HETATM   88  H35 UNL     1      10.322  -4.047   0.850  1.00  0.00           H  
HETATM   89  H36 UNL     1      12.311   0.830   2.066  1.00  0.00           H  
HETATM   90  H37 UNL     1      13.687   0.110   1.185  1.00  0.00           H  
HETATM   91  H38 UNL     1      13.077   1.583  -0.794  1.00  0.00           H  
HETATM   92  H39 UNL     1      13.338   2.550   0.739  1.00  0.00           H  
HETATM   93  H40 UNL     1      11.463   3.285  -0.097  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   40   40
CONECT   39   79
CONECT   40   41
CONECT   41   42   80   81
CONECT   42   43   82   83
CONECT   43   44   45   45
CONECT   44   84
CONECT   45   46
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

HMDB0062572
     RDKit          3D
3-hydroxypropanoyl-CoA(4-)
 93 95  0  0  0  0  0  0  0  0999 V2000
    2.6768    2.6651   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.2500    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.3439    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    0.3696   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    0.8417   -0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -0.0480   -1.7678 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0687    0.0929   -3.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -1.6865   -1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    0.5902   -1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -0.1344   -0.1411 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4077   -1.6333   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574    0.4817    1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    0.2421   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -0.9270   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681   -0.4404   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6713    0.2807   -1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9841    0.1159   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7594    1.2845   -1.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3153    2.3725   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3217    3.2439   -0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4397    2.7367   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7380    3.1922   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0928    4.4526   -0.3965 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6323    2.3999   -1.5560 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2970    1.2037   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0243    0.7820   -1.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0697    1.5002   -1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5097   -1.1654   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7613   -0.9916   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4692   -1.5493    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0984   -1.6987    1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9213   -3.2500    1.8560 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.1512   -4.1673    0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4665   -3.9026    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1691   -3.1674    3.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    0.8866    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    1.8540    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -0.4708    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -0.8905    1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -1.3352   -0.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5411   -1.2489   -1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874   -1.6751   -1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9218   -0.8370   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071    0.5538   -1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6841   -1.2320   -0.0471 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8733   -2.5207    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2948   -3.0540    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5095   -2.0192    1.2137 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153   -0.4219    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0689   -0.1682   -0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6809    0.5348    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6815    1.8013    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4068    2.3288    0.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468    3.0757   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103    2.6827   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    3.3014    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.9984    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.3979    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523    0.7472    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.4407   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.6880   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -2.2477   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    0.9667    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683   -1.5250    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -1.4527   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678    0.2139    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9699    0.0236   -2.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3071    2.5637   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4708    4.6003    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9653    5.2928   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0567    0.5784   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5968   -1.9458   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3306   -1.7518   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970   -2.5340   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7238   -3.8662    3.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4595   -2.3512    3.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    1.1217   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    1.7175    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -1.0794    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428   -1.9905   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -0.2874   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -2.7379   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -1.4999   -2.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    1.1972   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370   -3.2718   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146   -2.5477    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5603   -3.2200   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3219   -4.0473    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107    0.8303    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6866    0.1097    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765    1.5831   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382    2.5505    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635    3.2849   -0.0966 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  1  0
 38 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  3
 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  0
 17 67  1  0
 19 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 37 78  1  0
 39 79  1  0
 41 80  1  0
 41 81  1  0
 42 82  1  0
 42 83  1  0
 44 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
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxypropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	Generator
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxypropanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid	Generator
3-Hydroxypropanoyl-CoA	HMDB

Chemical Formula

C₂₄H₄₀N₇O₁₈P₃S

Average Molecular Weight

839.6

Monoisotopic Molecular Weight

839.136339644

IUPAC Name

Traditional Name

4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(3-hydroxypropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(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)

InChI Key

BERBFZCUSMQABM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.33 g/l	ALOGPS
LogP	-0.73	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.52	ALOGPS
logP	-4.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	390.84 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	179.65 m³·mol⁻¹	ChemAxon
Polarizability	75.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	281.117	30932474
DeepCCS	[M+Na]+	255.697	30932474
AllCCS	[M+H]+	252.4	32859911
AllCCS	[M+H-H2O]+	252.7	32859911
AllCCS	[M+NH4]+	252.0	32859911
AllCCS	[M+Na]+	251.8	32859911
AllCCS	[M-H]-	252.6	32859911
AllCCS	[M+Na-2H]-	256.6	32859911
AllCCS	[M+HCOO]-	261.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxypropanoyl-CoA(4-)	CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CCO	5285.5	Standard polar	33892256
3-hydroxypropanoyl-CoA(4-)	CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CCO	4502.3	Standard non polar	33892256
3-hydroxypropanoyl-CoA(4-)	CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CCO	6457.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 10V, Positive-QTOF	splash10-000i-1931000120-c84e4d3b50f0cd298999	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 20V, Positive-QTOF	splash10-000j-1921000000-d45061cd541da783cc92	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 40V, Positive-QTOF	splash10-00kr-1920000000-04e9509b04021c7ae354	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 10V, Negative-QTOF	splash10-00ar-9830241680-361c198cba885565a5a3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 20V, Negative-QTOF	splash10-001i-5910310010-291124aa6248a2444cf4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 40V, Negative-QTOF	splash10-057i-5900100000-253db81e58353f7cbd73	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 10V, Positive-QTOF	splash10-0006-0000000090-6e33b9565e90939d1d6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 20V, Positive-QTOF	splash10-001l-3419400270-887a9d90cb50a81ad640	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 40V, Positive-QTOF	splash10-001i-1119000000-46d431bf41c7f4c0ab2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 10V, Negative-QTOF	splash10-000i-0000000090-2c997a45c1bdac5cf226	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 20V, Negative-QTOF	splash10-0075-8100000980-b100a454e3e6f855bb50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxypropanoyl-CoA(4-) 40V, Negative-QTOF	splash10-002f-9002304800-cc52e9254019f0be9d9a	2021-09-23	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

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5119382

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-hydroxypropanoyl-CoA(4-) (HMDB0062572)

MOL for HMDB0062572 (3-hydroxypropanoyl-CoA(4-))

3D MOL for HMDB0062572 (3-hydroxypropanoyl-CoA(4-))

3D SDF for HMDB0062572 (3-hydroxypropanoyl-CoA(4-))

3D-SDF for HMDB0062572 (3-hydroxypropanoyl-CoA(4-))

PDB for HMDB0062572 (3-hydroxypropanoyl-CoA(4-))

3D PDB for HMDB0062572 (3-hydroxypropanoyl-CoA(4-))

SMILES for HMDB0062572 (3-hydroxypropanoyl-CoA(4-))

INCHI for HMDB0062572 (3-hydroxypropanoyl-CoA(4-))

Structure for HMDB0062572 (3-hydroxypropanoyl-CoA(4-))

3D Structure for HMDB0062572 (3-hydroxypropanoyl-CoA(4-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra