NP-MRD: Showing NP-Card for (S)-3-hydroxy-isobutanoyl-CoA (NP0339660)

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Record Information

Version

2.0

Created at

2024-09-11 22:55:58 UTC

Updated at

2024-09-11 22:55:58 UTC

NP-MRD ID

NP0339660

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-3-hydroxy-isobutanoyl-CoA

Description

(S)-3-hydroxy-isobutanoyl-CoA belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Based on a literature review very few articles have been published on (S)-3-hydroxy-isobutanoyl-CoA.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272301282D          

 54 56  0  0  0  0            999 V2000
   14.2457   -6.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8168   -7.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1023   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -6.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -6.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -8.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -9.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -9.8324    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -9.6608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1186  -10.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401  -10.6393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9369   -8.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -9.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -7.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -7.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -7.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -6.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -5.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -6.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -8.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122   -7.9548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1162   -7.9548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 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
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
 26 51  1  0  0  0  0
 23 52  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  4  34  -1  36  -1  51  -1  52  -1
M  END


  Mrv2104 05272301282D          

 54 56  0  0  0  0            999 V2000
   14.2457   -6.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8168   -7.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1023   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -8.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -8.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -6.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -6.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -6.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -7.2404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -6.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -7.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -7.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -8.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -9.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -9.8324    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -9.6608    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1186  -10.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401  -10.6393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9369   -8.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -9.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -7.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973   -7.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -7.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -7.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483   -6.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -5.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -5.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -6.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -8.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122   -7.9548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1162   -7.9548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9602   -8.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6747   -7.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 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
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
 26 51  1  0  0  0  0
 23 52  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  CHG  4  34  -1  36  -1  51  -1  52  -1
M  END
> <DATABASE_ID>
NP0339660

> <DATABASE_NAME>
NP-MRD

> <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=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1/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)/p-4

> <INCHI_KEY>
WWEOGFZEFHPUAM-UHFFFAOYNA-J

> <FORMULA>
C25H38N7O18P3S

> <MOLECULAR_WEIGHT>
849.59

> <EXACT_MASS>
849.122883899

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
76.09950304442539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <JCHEM_LOGP>
-6.102986498098404

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272969883876

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629557

> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844

> <JCHEM_POLAR_SURFACE_AREA>
395.17999999999995

> <JCHEM_REFRACTIVITY>
178.6973

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      26.592 -12.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.592 -14.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.258 -15.055   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      25.258 -16.595   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0      23.925 -14.285   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      22.591 -15.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.257 -14.285   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      19.924 -15.055   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      18.590 -14.285   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.590 -12.745   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.256 -15.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.923 -14.285   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.589 -15.055   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.255 -14.285   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.255 -12.745   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.922 -15.055   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.922 -16.595   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.588 -14.285   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.818 -15.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.358 -12.952   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.254 -13.515   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.921 -14.285   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0       6.587 -13.515   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0       7.357 -12.182   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.253 -12.745   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       3.920 -13.515   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       3.150 -12.182   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.586 -14.285   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.252 -13.515   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.082 -14.285   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.242 -15.817   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.902 -16.847   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0       0.582 -18.354   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      -0.925 -18.034   0.000  0.00  0.00           O-1
HETATM   35  O   UNK     0       2.088 -18.674   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.262 -19.860   0.000  0.00  0.00           O-1
HETATM   37  C   UNK     0      -1.749 -16.137   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.375 -17.544   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.519 -14.803   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.488 -13.659   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      -4.050 -14.642   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -4.820 -13.309   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.327 -13.629   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.357 -12.485   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -8.864 -12.805   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      -6.881 -11.020   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -5.375 -10.700   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -4.345 -11.844   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      -6.488 -15.161   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -5.081 -15.787   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.690 -14.849   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0       5.817 -14.849   0.000  0.00  0.00           O-1
HETATM   53  C   UNK     0      27.926 -15.055   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      29.259 -14.285   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   52                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   51                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   31   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39   30                                                       
CONECT   41   39   42   50                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   42                                                       
CONECT   49   43   50                                                       
CONECT   50   49   41                                                       
CONECT   51   26                                                            
CONECT   52   23                                                            
CONECT   53    2   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₈N₇O₁₈P₃S

Average Mass

849.5900 Da

Monoisotopic Mass

849.12288 Da

IUPAC Name

3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

3-hydroxy-3-{[2-({2-[(3-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

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=C1N=CN=C2N

InChI Identifier

InChI=1/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)/p-4

InChI Key

WWEOGFZEFHPUAM-UHFFFAOYNA-J

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

3-hydroxy-isobutyryl-CoA (CPD-12174 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-6.1	ChemAxon
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	395.18 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	178.7 m³·mol⁻¹	ChemAxon
Polarizability	76.1 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (S)-3-hydroxy-isobutanoyl-CoA (NP0339660)

MOL for NP0339660 ((S)-3-hydroxy-isobutanoyl-CoA)

3D MOL for NP0339660 ((S)-3-hydroxy-isobutanoyl-CoA)

3D SDF for NP0339660 ((S)-3-hydroxy-isobutanoyl-CoA)

3D-SDF for NP0339660 ((S)-3-hydroxy-isobutanoyl-CoA)

PDB for NP0339660 ((S)-3-hydroxy-isobutanoyl-CoA)

3D PDB for NP0339660 ((S)-3-hydroxy-isobutanoyl-CoA)

SMILES for NP0339660 ((S)-3-hydroxy-isobutanoyl-CoA)

INCHI for NP0339660 ((S)-3-hydroxy-isobutanoyl-CoA)

Structure for NP0339660 ((S)-3-hydroxy-isobutanoyl-CoA)

3D Structure for NP0339660 ((S)-3-hydroxy-isobutanoyl-CoA)