Showing metabocard for (S)-3-Hydroxyisobutyryl-CoA (MMDBc0029537)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:31:27 UTC
Update Date2024-04-30 19:37:29 UTC
Metabolite IDMMDBc0029537
Metabolite Identification
Common Name(S)-3-Hydroxyisobutyryl-CoA
Description(S)-3-Hydroxyisobutyryl-CoA is s metabolite of 3-hydroxyisobutyryl-CoA hydrolase (EC 3.1.2.4 ) during beta-alanine metabolism (KEGG 00410), propanoate metabolism (KEGG 00640), and valine, leucine and isoleucine degradation (KEGG 00280). Deficiencies of this enzyme in valine degradation can result in hypotonia, poor feeding, motor delay, and subsequent neurological regression in infancy, episodes of ketoacidosis and Leigh-like changes in the basal ganglia on a magnetic resonance imaging scan (PMID 17160907 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92045cb690>


  Mrv1652309042000172D          

 54 56  0  0  0  0            999 V2000
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   11.1704  -19.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007f92045cb690>

HMDB0001052
     RDKit          3D
(S)-3-Hydroxyisobutyryl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
   13.8847    0.6014   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8020   -0.0325   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5711   -0.0942    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7265   -0.7518   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 18 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 36 87  1  0
 38 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 53 95  1  0
 54 96  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f92045cb690>


  Mrv1652309042000172D          

 54 56  0  0  0  0            999 V2000
   26.0583  -17.7878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7810  -17.4565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3554  -18.4792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.7767  -18.3324    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2642  -19.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2279  -18.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1704  -19.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6870  -18.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3341  -16.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688  -16.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0237  -17.9955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5299  -18.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3932  -18.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8391  -19.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7892  -19.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8716  -17.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1136  -17.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4399  -19.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2878  -17.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1307  -17.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8962  -18.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9011  -17.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2229  -20.9728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2229  -22.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277  -20.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132  -22.0492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277  -23.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1258  -18.7123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9686  -18.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4814  -18.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9954  -19.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656  -19.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4791  -20.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9340  -18.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4423  -21.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7044  -21.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4423  -22.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9512  -18.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7044  -18.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1982  -18.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7277  -22.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2882  -17.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6144  -19.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132  -21.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3727  -18.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7941  -18.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5472  -18.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2155  -18.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6368  -17.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3900  -18.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4797  -17.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8114  -18.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2328  -17.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3949  -16.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 52  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 34  1  0  0  0  0
 12 40  1  0  0  0  0
 15 39  1  0  0  0  0
 19 45  2  0  0  0  0
 20 48  2  0  0  0  0
 21 52  2  0  0  0  0
 22 53  1  0  0  0  0
 23 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 36  2  0  0  0  0
 24 37  1  0  0  0  0
 25 35  2  0  0  0  0
 25 44  1  0  0  0  0
 26 41  1  0  0  0  0
 26 44  2  0  0  0  0
 27 41  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 37  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029537

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)

> <INCHI_KEY>
WWEOGFZEFHPUAM-UHFFFAOYSA-N

> <FORMULA>
C25H42N7O18P3S

> <MOLECULAR_WEIGHT>
853.623

> <EXACT_MASS>
853.151987801

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
75.70314825666493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-5.918868144481294

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776185

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
183.18410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92045cb690>

HMDB0001052
     RDKit          3D
(S)-3-Hydroxyisobutyryl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
   13.8847    0.6014   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6710   -0.2779   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8091   -0.1240    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9639    1.1868    0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3354   -0.0669   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6524   -1.0596    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6772    1.5375    0.1706 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295    1.3758    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1191    0.7423   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    0.5800    0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -0.0325   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -0.4625   -1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -0.2042    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -1.1350   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -1.4006   -0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -1.9734    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -2.2213    1.5282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -2.3183    1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -2.5394    2.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -1.5377    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -1.5543   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -2.1765    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.0942    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    0.4682    1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    2.0806    1.5339 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0119    2.9680    0.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    2.2568    3.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    2.4909    1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    1.0912    1.3060 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1348    0.2121    2.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    0.1907   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073    1.4586    1.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    0.3656    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729    0.6538    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7828   -0.3684   -0.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4116    0.0932   -1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6531   -0.6111   -1.6159 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5043   -0.3290   -2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5654   -1.1751   -2.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4019   -1.9980   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1848   -3.0232   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4159   -3.4269   -1.6343 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7375   -3.6825    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5569   -3.3250    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7837   -2.3248    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1968   -1.6368   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6376    1.5672   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6227    1.6587   -0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2920    1.8963   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930    3.0638    0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4772    4.2523   -0.4472 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1959    5.4061    0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474    4.8378   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    3.6586   -1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9316    0.8462   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5025    0.0409   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4254    1.5334   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7221   -1.3333   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7600   -0.8209    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7419   -0.3628   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3685    1.2252    1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6373    2.3766    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799    0.7544    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -0.2847   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1138    1.3965   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    0.9228    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -0.5059    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.8136   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265   -0.7518   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -2.1186   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551   -1.1230   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -3.4066    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -1.6621    3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -2.3615   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -1.8028   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -0.5980   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -3.2589    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480   -1.7053    2.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -2.0321    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    0.4756    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.1161    2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    3.2017    3.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514   -0.6563   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723    0.3797   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963   -0.5935    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5225    0.8477    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8110    0.0446   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3315    0.4611   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2046   -3.7850   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5518   -3.3731   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2010   -3.8593    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8008    2.1728   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2563    2.0310    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5884    2.0127   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3669    5.8398   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    3.5206   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 49 34  1  0
 46 37  1  0
 46 40  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 18 72  1  0
 19 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 27 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 36 87  1  0
 38 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 53 95  1  0
 54 96  1  0
M  END
Download

PDB for #<Metabolite:0x00007f92045cb690>

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  S   UNK     0      48.642 -33.204   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      23.858 -32.585   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      28.663 -34.495   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      31.317 -34.220   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      24.760 -37.212   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      22.825 -33.728   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      20.851 -36.435   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      27.416 -35.398   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      24.890 -31.443   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.715 -31.553   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      29.911 -33.592   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      32.722 -34.849   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      25.001 -33.618   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.566 -35.742   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.940 -36.736   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      27.760 -33.247   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      31.945 -32.815   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.688 -35.626   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      37.871 -32.769   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      43.177 -32.220   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      50.206 -35.365   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      53.949 -32.655   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      22.816 -39.149   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      22.816 -41.628   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      20.025 -38.848   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      18.691 -41.159   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      20.025 -43.469   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      39.435 -34.930   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      44.741 -34.381   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      23.299 -35.193   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.391 -36.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.762 -35.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.294 -37.685   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.010 -34.769   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.359 -39.619   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.715 -40.389   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.359 -41.159   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.376 -34.575   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.782 -35.204   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.970 -33.946   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.025 -41.929   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.005 -33.169   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.747 -35.981   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.691 -39.619   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.029 -34.301   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.682 -34.027   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      42.088 -34.655   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.336 -33.752   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      45.989 -33.478   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      47.395 -34.107   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      51.295 -32.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      50.048 -33.833   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      52.701 -33.558   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.137 -31.398   0.000  0.00  0.00           C+0
CONECT    1   50   52                                                       
CONECT    2    6    9   10   13                                             
CONECT    3    8   11   14   16                                             
CONECT    4   11   12   17   18                                             
CONECT    5   32   33                                                       
CONECT    6    2   30                                                       
CONECT    7   31                                                            
CONECT    8    3   34                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    4   40                                                       
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15   39                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   45                                                            
CONECT   20   48                                                            
CONECT   21   52                                                            
CONECT   22   53                                                            
CONECT   23   33   35   36                                                  
CONECT   24   36   37                                                       
CONECT   25   35   44                                                       
CONECT   26   41   44                                                       
CONECT   27   41                                                            
CONECT   28   45   46                                                       
CONECT   29   48   49                                                       
CONECT   30    6   31   32                                                  
CONECT   31    7   30   33                                                  
CONECT   32    5   30   34                                                  
CONECT   33    5   23   31                                                  
CONECT   34    8   32                                                       
CONECT   35   23   25   37                                                  
CONECT   36   23   24                                                       
CONECT   37   24   35   41                                                  
CONECT   38   39   40   42   43                                             
CONECT   39   15   38   45                                                  
CONECT   40   12   38                                                       
CONECT   41   26   27   37                                                  
CONECT   42   38                                                            
CONECT   43   38                                                            
CONECT   44   25   26                                                       
CONECT   45   19   28   39                                                  
CONECT   46   28   47                                                       
CONECT   47   46   48                                                       
CONECT   48   20   29   47                                                  
CONECT   49   29   50                                                       
CONECT   50    1   49                                                       
CONECT   51   52   53   54                                                  
CONECT   52    1   21   51                                                  
CONECT   53   22   51                                                       
CONECT   54   51                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END
Download

3D PDB for #<Metabolite:0x00007f92045cb690>

COMPND    HMDB0001052
HETATM    1  C1  UNL     1      13.885   0.601  -2.004  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.671  -0.278  -0.791  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.809  -0.124   0.164  1.00  0.00           C  
HETATM    4  O1  UNL     1      14.964   1.187   0.626  1.00  0.00           O  
HETATM    5  C4  UNL     1      12.335  -0.067  -0.196  1.00  0.00           C  
HETATM    6  O2  UNL     1      11.652  -1.060   0.056  1.00  0.00           O  
HETATM    7  S1  UNL     1      11.677   1.537   0.171  1.00  0.00           S  
HETATM    8  C5  UNL     1      10.029   1.376   0.902  1.00  0.00           C  
HETATM    9  C6  UNL     1       9.119   0.742  -0.138  1.00  0.00           C  
HETATM   10  N1  UNL     1       7.782   0.580   0.353  1.00  0.00           N  
HETATM   11  C7  UNL     1       6.802  -0.032  -0.437  1.00  0.00           C  
HETATM   12  O3  UNL     1       7.088  -0.462  -1.609  1.00  0.00           O  
HETATM   13  C8  UNL     1       5.397  -0.204   0.072  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.681  -1.135  -0.854  1.00  0.00           C  
HETATM   15  N2  UNL     1       3.291  -1.401  -0.466  1.00  0.00           N  
HETATM   16  C10 UNL     1       3.030  -1.973   0.777  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.047  -2.221   1.528  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.728  -2.318   1.312  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.849  -2.539   2.716  1.00  0.00           O  
HETATM   20  C12 UNL     1       0.525  -1.538   0.987  1.00  0.00           C  
HETATM   21  C13 UNL     1       0.161  -1.554  -0.460  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.631  -2.176   1.790  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.571  -0.094   1.491  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.655   0.468   1.076  1.00  0.00           O  
HETATM   25  P1  UNL     1      -0.802   2.081   1.534  1.00  0.00           P  
HETATM   26  O7  UNL     1       0.012   2.968   0.615  1.00  0.00           O  
HETATM   27  O8  UNL     1      -0.241   2.257   3.114  1.00  0.00           O  
HETATM   28  O9  UNL     1      -2.465   2.491   1.477  1.00  0.00           O  
HETATM   29  P2  UNL     1      -3.359   1.091   1.306  1.00  0.00           P  
HETATM   30  O10 UNL     1      -3.135   0.212   2.503  1.00  0.00           O  
HETATM   31  O11 UNL     1      -2.905   0.191  -0.066  1.00  0.00           O  
HETATM   32  O12 UNL     1      -5.007   1.459   1.147  1.00  0.00           O  
HETATM   33  C16 UNL     1      -5.621   0.366   0.504  1.00  0.00           C  
HETATM   34  C17 UNL     1      -7.073   0.654   0.363  1.00  0.00           C  
HETATM   35  O13 UNL     1      -7.783  -0.368  -0.247  1.00  0.00           O  
HETATM   36  C18 UNL     1      -8.412   0.093  -1.368  1.00  0.00           C  
HETATM   37  N3  UNL     1      -9.653  -0.611  -1.616  1.00  0.00           N  
HETATM   38  C19 UNL     1     -10.504  -0.329  -2.626  1.00  0.00           C  
HETATM   39  N4  UNL     1     -11.565  -1.175  -2.573  1.00  0.00           N  
HETATM   40  C20 UNL     1     -11.402  -1.998  -1.538  1.00  0.00           C  
HETATM   41  C21 UNL     1     -12.185  -3.023  -1.062  1.00  0.00           C  
HETATM   42  N5  UNL     1     -13.416  -3.427  -1.634  1.00  0.00           N  
HETATM   43  N6  UNL     1     -11.738  -3.683   0.026  1.00  0.00           N  
HETATM   44  C22 UNL     1     -10.557  -3.325   0.608  1.00  0.00           C  
HETATM   45  N7  UNL     1      -9.784  -2.325   0.152  1.00  0.00           N  
HETATM   46  C23 UNL     1     -10.197  -1.637  -0.940  1.00  0.00           C  
HETATM   47  C24 UNL     1      -8.638   1.567  -1.087  1.00  0.00           C  
HETATM   48  O14 UNL     1      -9.623   1.659  -0.130  1.00  0.00           O  
HETATM   49  C25 UNL     1      -7.292   1.896  -0.428  1.00  0.00           C  
HETATM   50  O15 UNL     1      -7.393   3.064   0.324  1.00  0.00           O  
HETATM   51  P3  UNL     1      -6.477   4.252  -0.447  1.00  0.00           P  
HETATM   52  O16 UNL     1      -6.196   5.406   0.490  1.00  0.00           O  
HETATM   53  O17 UNL     1      -7.347   4.838  -1.787  1.00  0.00           O  
HETATM   54  O18 UNL     1      -5.007   3.659  -1.019  1.00  0.00           O  
HETATM   55  H1  UNL     1      12.932   0.846  -2.529  1.00  0.00           H  
HETATM   56  H2  UNL     1      14.503   0.041  -2.731  1.00  0.00           H  
HETATM   57  H3  UNL     1      14.425   1.533  -1.674  1.00  0.00           H  
HETATM   58  H4  UNL     1      13.722  -1.333  -1.181  1.00  0.00           H  
HETATM   59  H5  UNL     1      14.760  -0.821   1.031  1.00  0.00           H  
HETATM   60  H6  UNL     1      15.742  -0.363  -0.431  1.00  0.00           H  
HETATM   61  H7  UNL     1      15.368   1.225   1.533  1.00  0.00           H  
HETATM   62  H8  UNL     1       9.637   2.377   1.199  1.00  0.00           H  
HETATM   63  H9  UNL     1      10.080   0.754   1.818  1.00  0.00           H  
HETATM   64  H10 UNL     1       9.495  -0.285  -0.368  1.00  0.00           H  
HETATM   65  H11 UNL     1       9.114   1.396  -1.032  1.00  0.00           H  
HETATM   66  H12 UNL     1       7.550   0.923   1.307  1.00  0.00           H  
HETATM   67  H13 UNL     1       5.425  -0.506   1.107  1.00  0.00           H  
HETATM   68  H14 UNL     1       4.905   0.814  -0.005  1.00  0.00           H  
HETATM   69  H15 UNL     1       4.726  -0.752  -1.898  1.00  0.00           H  
HETATM   70  H16 UNL     1       5.222  -2.119  -0.863  1.00  0.00           H  
HETATM   71  H17 UNL     1       2.555  -1.123  -1.181  1.00  0.00           H  
HETATM   72  H18 UNL     1       1.464  -3.407   0.961  1.00  0.00           H  
HETATM   73  H19 UNL     1       1.838  -1.662   3.196  1.00  0.00           H  
HETATM   74  H20 UNL     1       0.661  -2.362  -1.016  1.00  0.00           H  
HETATM   75  H21 UNL     1      -0.962  -1.803  -0.564  1.00  0.00           H  
HETATM   76  H22 UNL     1       0.329  -0.598  -0.961  1.00  0.00           H  
HETATM   77  H23 UNL     1      -0.416  -3.259   1.912  1.00  0.00           H  
HETATM   78  H24 UNL     1      -0.648  -1.705   2.792  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.582  -2.032   1.248  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.420   0.476   1.116  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.534  -0.116   2.598  1.00  0.00           H  
HETATM   82  H28 UNL     1      -0.174   3.202   3.388  1.00  0.00           H  
HETATM   83  H29 UNL     1      -3.451  -0.656  -0.010  1.00  0.00           H  
HETATM   84  H30 UNL     1      -5.172   0.380  -0.534  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.396  -0.594   1.024  1.00  0.00           H  
HETATM   86  H32 UNL     1      -7.522   0.848   1.377  1.00  0.00           H  
HETATM   87  H33 UNL     1      -7.811   0.045  -2.304  1.00  0.00           H  
HETATM   88  H34 UNL     1     -10.332   0.461  -3.350  1.00  0.00           H  
HETATM   89  H35 UNL     1     -14.205  -3.785  -1.051  1.00  0.00           H  
HETATM   90  H36 UNL     1     -13.552  -3.373  -2.655  1.00  0.00           H  
HETATM   91  H37 UNL     1     -10.201  -3.859   1.484  1.00  0.00           H  
HETATM   92  H38 UNL     1      -8.801   2.173  -1.986  1.00  0.00           H  
HETATM   93  H39 UNL     1      -9.256   2.031   0.709  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.588   2.013  -1.274  1.00  0.00           H  
HETATM   95  H41 UNL     1      -7.367   5.840  -1.786  1.00  0.00           H  
HETATM   96  H42 UNL     1      -5.014   3.521  -2.019  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    5   58
CONECT    3    4   59   60
CONECT    4   61
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   66
CONECT   11   12   12   13
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   71
CONECT   16   17   17   18
CONECT   18   19   20   72
CONECT   19   73
CONECT   20   21   22   23
CONECT   21   74   75   76
CONECT   22   77   78   79
CONECT   23   24   80   81
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   82
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   83
CONECT   32   33
CONECT   33   34   84   85
CONECT   34   35   49   86
CONECT   35   36
CONECT   36   37   47   87
CONECT   37   38   46
CONECT   38   39   39   88
CONECT   39   40
CONECT   40   41   41   46
CONECT   41   42   43
CONECT   42   89   90
CONECT   43   44   44
CONECT   44   45   91
CONECT   45   46   46
CONECT   47   48   49   92
CONECT   48   93
CONECT   49   50   94
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53   95
CONECT   54   96
END
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SMILES for #<Metabolite:0x00007f92045cb690>

CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
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INCHI for #<Metabolite:0x00007f92045cb690>

InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)
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Synonyms
ValueSource
(S)-3-Hydroxyisobutyryl-coenzyme AHMDB
3-Hydroxy-2-methylpropanoyl-CoAHMDB
3-Hydroxy-2-methylpropanoyl-coenzyme AHMDB
3-Hydroxy-2-methylpropionyl-CoAHMDB
3-Hydroxy-2-methylpropionyl-coenzyme AHMDB
3-Hydroxy-isobutyryl-CoAHMDB
3-Hydroxy-isobutyryl-coenzyme AHMDB
3-Hydroxyisobutyryl-CoAHMDB
3-Hydroxyisobutyryl-coenzyme AHMDB
Molecular FormulaC25H42N7O18P3S
Average Mass853.623
Monoisotopic Mass853.151987801
IUPAC Name{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry Number319440-43-2
SMILES
CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12
InChI Identifier
InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)
InChI KeyWWEOGFZEFHPUAM-UHFFFAOYSA-N