Np mrd loader

Showing NP-Card for UDP-N-acetylmuraminate (NP0334799)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-10 20:01:00 UTC
Updated at2024-09-10 20:01:00 UTC
NP-MRD IDNP0334799
Secondary Accession NumbersNone
Natural Product Identification
Common NameUDP-N-acetylmuraminate
DescriptionUDP-N-acetylmuraminate is also known as UDP-N-acetylmuraminic acid. It was first documented in 2022 (PMID: 36557849). Based on a literature review very few articles have been published on UDP-N-acetylmuraminate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334799 (UDP-N-acetylmuraminate)


  Mrv2104 05252322332D          

 44 46  0  0  0  0            999 V2000
   11.1627  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002  -11.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877  -12.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252  -11.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002  -10.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502   -9.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -8.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877   -8.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002   -9.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252   -9.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252   -7.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251   -9.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   -8.3032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2271   -7.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982   -8.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001   -7.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   -6.8742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2271   -7.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982   -6.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251   -6.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502   -6.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -5.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4402   -4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831   -5.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9084   -4.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9946   -3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7483   -3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4157   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1694   -3.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3295   -4.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5758   -4.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4896   -5.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540   -3.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201   -4.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502  -10.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251  -10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   -9.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126  -11.1610    0.0000 C   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
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
Download

3D MOL for NP0334799 (UDP-N-acetylmuraminate)

Download
3D SDF for NP0334799 (UDP-N-acetylmuraminate)

  Mrv2104 05252322332D          

 44 46  0  0  0  0            999 V2000
   11.1627  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877  -11.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002  -11.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877  -12.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252  -11.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002  -10.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -9.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502   -9.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -8.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9877   -8.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002   -9.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252   -9.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4002   -7.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252   -7.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251   -9.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   -8.3032    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2271   -7.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982   -8.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001   -7.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   -6.8742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.2271   -7.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982   -6.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251   -6.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502   -6.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1627   -5.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8271   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4402   -4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9831   -5.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9084   -4.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9946   -3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7483   -3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4157   -3.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1694   -3.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3295   -4.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5758   -4.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4896   -5.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540   -3.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201   -4.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7502  -10.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251  -10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126   -9.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126  -11.1610    0.0000 C   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
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC1C(O)C(CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)

> <INCHI_KEY>
NQBRVZNDBBMBLJ-UHFFFAOYNA-N

> <FORMULA>
C20H31N3O19P2

> <MOLECULAR_WEIGHT>
679.418

> <EXACT_MASS>
679.102699786

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.15303848001768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid

> <JCHEM_LOGP>
-4.594769218000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.0585130610830435

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7314841689009461

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6391198642189058

> <JCHEM_POLAR_SURFACE_AREA>
326.71

> <JCHEM_REFRACTIVITY>
132.88679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
udp-N-acetylmuraminate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334799 (UDP-N-acetylmuraminate)
Download
PDB for NP0334799 (UDP-N-acetylmuraminate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      20.837 -20.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.377 -20.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.147 -22.168   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      22.377 -23.501   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.687 -22.168   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.147 -19.500   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      22.377 -18.167   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.837 -18.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.067 -16.833   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.837 -15.499   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.377 -15.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.147 -16.833   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      24.687 -16.833   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      23.147 -14.165   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.687 -14.165   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      18.527 -16.833   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      17.757 -15.499   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      19.091 -14.729   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      16.423 -16.269   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.987 -14.165   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      17.757 -12.832   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      19.091 -13.602   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.423 -12.062   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.527 -11.498   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.067 -11.498   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.837 -10.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.211  -8.758   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.355  -7.727   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.689  -8.497   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.368 -10.003   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      24.096  -7.871   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      24.257  -6.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.663  -5.713   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.909  -6.618   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      28.316  -5.992   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      26.748  -8.149   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      25.341  -8.776   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      25.181 -10.307   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      21.194  -6.195   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      18.704  -8.437   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      20.067 -19.500   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      18.527 -19.500   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.757 -18.167   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.757 -20.834   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12    7   11   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16    9   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27   29   39                                                  
CONECT   29   28   30   31                                                  
CONECT   30   26   29                                                       
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   31   36   38                                                  
CONECT   38   37                                                            
CONECT   39   28                                                            
CONECT   40   27                                                            
CONECT   41    8   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

Download
3D PDB for NP0334799 (UDP-N-acetylmuraminate)
Download
SMILES for NP0334799 (UDP-N-acetylmuraminate)
CC(OC1C(O)C(CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C(O)=O
Download
INCHI for NP0334799 (UDP-N-acetylmuraminate)
InChI=1/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)
Download
View in JSmol
Synonyms
ValueSource
UDP-N-Acetylmuraminic acidGenerator
Chemical FormulaC20H31N3O19P2
Average Mass679.4180 Da
Monoisotopic Mass679.10270 Da
IUPAC Name2-{[2-({[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}propanoic acid
Traditional Nameudp-N-acetylmuraminate
CAS Registry NumberNot Available
SMILES
CC(OC1C(O)C(CO)OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C1NC(C)=O)C(O)=O
InChI Identifier
InChI=1/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)
InChI KeyNQBRVZNDBBMBLJ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-4.6ChemAxon
pKa (Strongest Acidic)1.73ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area326.71 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity132.89 m³·mol⁻¹ChemAxon
Polarizability58.15 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yan M, Li X, Sun C, Tan J, Liu Y, Li M, Qi Z, He J, Wang D, Wu L: Sodium Butyrate Attenuates AGEs-Induced Oxidative Stress and Inflammation by Inhibiting Autophagy and Affecting Cellular Metabolism in THP-1 Cells. Molecules. 2022 Dec 9;27(24):8715. doi: 10.3390/molecules27248715. [PubMed:36557849  ]