Np mrd loader

Showing NP-Card for (R)-3-hydroxybutanoyl-CoA (NP0339970)

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Record Information
Version2.0
Created at2024-09-12 00:31:53 UTC
Updated at2024-09-12 00:31:53 UTC
NP-MRD IDNP0339970
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-3-hydroxybutanoyl-CoA
Description(R)-3-hydroxybutanoyl-CoA belongs to the class of organic compounds known as (r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative. Thus, (R)-3-hydroxybutanoyl-CoA is considered to be a fatty ester lipid molecule (R)-3-hydroxybutanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339970 ((R)-3-hydroxybutanoyl-CoA)


  Mrv1652306252022302D          

 54 56  0  0  1  0            999 V2000
   24.5695   -1.8111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9021   -1.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3146   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2346   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4896   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7994   -3.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8237   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5666   -6.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1093   -6.2647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3949   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6804   -6.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1377   -4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3949   -5.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1377   -3.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7088   -3.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4232   -3.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8522   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7252   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1377   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5502   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4232   -2.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7087   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5666   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2166   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8665   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916   -1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916   -2.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0415   -1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0415   -2.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916   -2.1396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0415   -2.1396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4500   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0046   -3.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1796   -4.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8296   -4.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0046   -4.0883    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0046   -4.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3541   -1.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9673   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6896   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6817   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9673   -2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5102   -0.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3962   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6818   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3962   -2.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1106   -1.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2811   -5.8522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9956   -7.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9956   -6.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7101   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1390   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4244   -6.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4244   -7.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
Download

3D MOL for NP0339970 ((R)-3-hydroxybutanoyl-CoA)

Download
3D SDF for NP0339970 ((R)-3-hydroxybutanoyl-CoA)

  Mrv1652306252022302D          

 54 56  0  0  1  0            999 V2000
   24.5695   -1.8111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9021   -1.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3146   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2346   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4896   -2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7994   -3.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8237   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5666   -6.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1093   -6.2647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3949   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6804   -6.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1377   -4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3949   -5.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1377   -3.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7088   -3.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4232   -3.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8522   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7252   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1377   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5502   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4232   -2.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7087   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5666   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2166   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8665   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916   -1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916   -2.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0415   -1.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0415   -2.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3916   -2.1396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.0415   -2.1396    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4500   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0046   -3.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1796   -4.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8296   -4.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0046   -4.0883    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0046   -4.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3541   -1.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9673   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6896   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6817   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9673   -2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5102   -0.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3962   -2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6818   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3962   -2.9331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1106   -1.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2811   -5.8522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9956   -7.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9956   -6.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7101   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1390   -5.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4244   -6.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4244   -7.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0339970

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
QHHKKMYHDBRONY-WZZMXTMRSA-N

> <FORMULA>
C25H42N7O18P3S

> <MOLECULAR_WEIGHT>
853.62

> <EXACT_MASS>
853.151989708

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
77.22945135181149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-6.04527939814796

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
183.0284

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-3-hydroxybutanoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339970 ((R)-3-hydroxybutanoyl-CoA)
Download
PDB for NP0339970 ((R)-3-hydroxybutanoyl-CoA)
HEADER    PROTEIN                                 25-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-20         0                                  
HETATM    1  C   UNK     0      45.863  -3.381   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      44.617  -2.476   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      45.387  -4.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.371  -3.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.847  -4.845   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      46.292  -6.091   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      33.271 -10.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.658 -11.694   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      31.937 -11.694   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      30.604 -10.924   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      29.270 -11.694   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      31.990  -8.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.604  -9.384   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      31.990  -7.074   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      29.323  -7.074   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      30.657  -6.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.324  -4.764   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.220  -2.660   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.990  -3.994   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.760  -2.660   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.657  -4.764   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.323  -3.994   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      34.658  -3.994   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      37.738  -3.994   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      40.817  -3.994   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      36.198  -2.454   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      36.198  -5.534   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      39.277  -2.454   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      39.277  -5.534   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      36.198  -3.994   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      39.277  -3.994   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      41.907  -2.905   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      42.942  -6.091   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      41.402  -7.631   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      44.482  -7.631   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      42.942  -7.631   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      42.942  -9.171   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      47.328  -2.905   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      48.472  -3.935   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      47.954  -1.498   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      49.806  -3.165   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      48.472  -5.475   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      49.486  -1.659   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      51.140  -3.935   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      49.806  -6.245   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      51.140  -5.475   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      52.473  -3.165   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      35.991 -10.924   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      37.325 -13.234   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      37.325 -11.694   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.659 -10.924   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      41.326 -10.924   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.992 -11.694   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      39.992 -13.234   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   53                                                       
CONECT   52   53                                                            
CONECT   53   51   52   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

Download
3D PDB for NP0339970 ((R)-3-hydroxybutanoyl-CoA)
Download
SMILES for NP0339970 ((R)-3-hydroxybutanoyl-CoA)
C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Download
INCHI for NP0339970 ((R)-3-hydroxybutanoyl-CoA)
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1
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View in JSmol
Synonyms
ValueSource
(3R)-3-Hydroxybutanoyl-CoAChEBI
(R)-3-Hydroxy-butanoyl-CoAHMDB
(R)-3-Hydroxy-butanoyl-coenzyme AHMDB
(R)-3-Hydroxybutyryl CoAHMDB
3-Hydroxybutyryl-CoAHMDB
3-Hydroxybutyryl-coenzyme AHMDB
D-(-)-beta-Hydroxybutyryl-CoAHMDB
D-(-)-beta-Hydroxybutyryl-coenzyme AHMDB
D-(-)-β-Hydroxybutyryl-CoAHMDB
D-(-)-β-Hydroxybutyryl-coenzyme AHMDB
D-3-Hydroxybutyryl-CoAHMDB
D-3-Hydroxybutyryl-coenzyme AHMDB
D-beta-Hydroxybutyryl-CoAHMDB
D-beta-Hydroxybutyryl-coenzyme AHMDB
D-β-Hydroxybutyryl-CoAHMDB
D-β-Hydroxybutyryl-coenzyme AHMDB
R-(-)-3-Hydroxybutyryl-CoAHMDB
R-(-)-3-Hydroxybutyryl-coenzyme AHMDB
beta-Hydroxybutyryl CoAHMDB
beta-Hydroxybutyryl coenzyme AHMDB
β-Hydroxybutyryl CoAHMDB
β-Hydroxybutyryl coenzyme AHMDB
Chemical FormulaC25H42N7O18P3S
Average Mass853.6200 Da
Monoisotopic Mass853.15199 Da
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name(R)-3-hydroxybutanoyl-coa
CAS Registry NumberNot Available
SMILES
C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14-,18-,19-,20+,24-/m1/s1
InChI KeyQHHKKMYHDBRONY-WZZMXTMRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as (r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl thioesters  
Direct Parent(R)-3-hydroxyacyl 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
    • 

  • Pentose monosaccharide
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Monoalkyl phosphate
    • 

  • Aminopyrimidine
    • 

  • Imidolactam
    • 

  • N-acyl-amine
    • 

  • N-substituted imidazole
    • 

  • Organic phosphoric acid derivative
    • 

  • Monosaccharide
    • 

  • Pyrimidine
    • 

  • Alkyl phosphate
    • 

  • Fatty amide
    • 

  • Phosphoric acid ester
    • 

  • Tetrahydrofuran
    • 

  • Imidazole
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Carbothioic s-ester
    • 

  • Secondary alcohol
    • 

  • Thiocarboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organosulfur compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Amine
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.62ALOGPS
logP-6ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area383.86 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity183.03 m³·mol⁻¹ChemAxon
Polarizability77.23 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0001166  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022460  
KNApSAcK IDNot Available
Chemspider ID10140140  
KEGG Compound IDC03561  
BioCyc IDCPD-650  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID456  
PubChem Compound11966146  
PDB IDNot Available
ChEBI ID15452  
Good Scents IDNot Available
References
General ReferencesNot Available