NP-MRD: Showing NP-Card for (R,R,R,R)-3-hydroxybutyrate tetramer (NP0006561)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:32:34 UTC

Updated at

2021-07-15 16:55:09 UTC

NP-MRD ID

NP0006561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(R,R,R,R)-3-hydroxybutyrate tetramer

Provided By

NPAtlas

Description

CHEBI:140390 Is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (R,R,R,R)-3-hydroxybutyrate tetramer is found in Sphingomonas sp. EC-K085. (R,R,R,R)-3-hydroxybutyrate tetramer was first documented in 2006 (PMID: 16960351). Based on a literature review very few articles have been published on CHEBI:140390.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118283D          

 51 50  0  0  0  0            999 V2000
   -6.7377    0.7842    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.4240    1.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3057   -0.7944    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -0.2268   -0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0402    0.0638   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.1201    0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.2885   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    0.5669   -1.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6282    1.9016   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.5402   -2.0864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7429   -0.1572   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    0.7110   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.7065   -1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.3178   -1.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4108   -1.5161   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.2865    0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3947    0.6802    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    1.7480   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.0791    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.2907    0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6061   -0.6741   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    0.5621    1.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3053   -0.5691    2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -1.7094    2.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -0.3868    4.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    0.7226    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    0.8665    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7302    1.7378    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3846   -1.2724    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5265   -1.0907    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -1.0994   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0156    0.6826   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.5633   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    1.8410   -3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    2.6671   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    2.2084   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.4289   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.8089   -3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.4444   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.9486   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -2.3055   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.1834   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -0.4146    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.1748    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    1.2650   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -1.7219   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -0.5031   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553   -0.3832   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    0.8881    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4463    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    0.4425    4.3889 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  8 33  1  1  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 14 39  1  6  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 20 45  1  6  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END

     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.7377    0.7842    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.4240    1.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3057   -0.7944    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -0.2268   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    0.0638   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.1201    0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.2885   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    0.5669   -1.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6282    1.9016   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.5402   -2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -0.1572   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    0.7110   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.7065   -1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.3178   -1.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4108   -1.5161   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.2865    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    0.6802    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    1.7480   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.0791    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.2907    0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6061   -0.6741   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    0.5621    1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053   -0.5691    2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -1.7094    2.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -0.3868    4.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    0.7226    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    0.8665    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7302    1.7378    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3846   -1.2724    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5265   -1.0907    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -1.0994   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0156    0.6826   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.5633   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    1.8410   -3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    2.6671   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    2.2084   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.4289   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.8089   -3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.4444   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.9486   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -2.3055   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.1834   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -0.4146    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.1748    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    1.2650   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -1.7219   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -0.5031   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553   -0.3832   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    0.8881    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4463    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    0.4425    4.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  3 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  6
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 25 51  1  0
M  END


  Mrv1652306242118283D          

 51 50  0  0  0  0            999 V2000
   -6.7377    0.7842    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.4240    1.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3057   -0.7944    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -0.2268   -0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0402    0.0638   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.1201    0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.2885   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    0.5669   -1.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6282    1.9016   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.5402   -2.0864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7429   -0.1572   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    0.7110   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.7065   -1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.3178   -1.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4108   -1.5161   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.2865    0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3947    0.6802    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    1.7480   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.0791    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.2907    0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6061   -0.6741   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    0.5621    1.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3053   -0.5691    2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -1.7094    2.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -0.3868    4.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    0.7226    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    0.8665    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7302    1.7378    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3846   -1.2724    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5265   -1.0907    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -1.0994   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0156    0.6826   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.5633   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    1.8410   -3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    2.6671   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    2.2084   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.4289   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.8089   -3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.4444   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.9486   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -2.3055   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.1834   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -0.4146    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.1748    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    1.2650   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -1.7219   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -0.5031   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553   -0.3832   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    0.8881    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4463    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    0.4425    4.3889 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  8 33  1  1  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 14 39  1  6  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 20 45  1  6  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O9/c1-9(17)5-14(20)24-11(3)7-16(22)25-12(4)8-15(21)23-10(2)6-13(18)19/h9-12,17H,5-8H2,1-4H3,(H,18,19)/t9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
KKXWXOTXCXUUCX-DDHJBXDOSA-N

> <FORMULA>
C16H26O9

> <MOLECULAR_WEIGHT>
362.375

> <EXACT_MASS>
362.157682417

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00530832392927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.44538937666666634

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.407216648532593

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.91219242489487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206834379323016

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
83.37980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 50  0  0  0  0  0  0  0  0999 V2000
   -6.7377    0.7842    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.4240    1.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3057   -0.7944    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -0.2268   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    0.0638   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.1201    0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.2885   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    0.5669   -1.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6282    1.9016   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.5402   -2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -0.1572   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    0.7110   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.7065   -1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.3178   -1.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4108   -1.5161   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.2865    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    0.6802    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    1.7480   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.0791    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.2907    0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6061   -0.6741   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    0.5621    1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053   -0.5691    2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -1.7094    2.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -0.3868    4.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    0.7226    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    0.8665    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7302    1.7378    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3846   -1.2724    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5265   -1.0907    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -1.0994   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0156    0.6826   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.5633   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    1.8410   -3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    2.6671   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    2.2084   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.4289   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.8089   -3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.4444   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.9486   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -2.3055   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.1834   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -0.4146    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.1748    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    1.2650   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -1.7219   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -0.5031   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553   -0.3832   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    0.8881    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4463    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    0.4425    4.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  3 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  6
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 25 51  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.738   0.784   2.071  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.968  -0.424   1.222  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.306  -0.794   1.264  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.496  -0.227  -0.180  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.040   0.064  -0.187  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.376   0.120   0.885  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.330   0.289  -1.360  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.950   0.567  -1.404  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.628   1.902  -1.990  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.168  -0.540  -2.086  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.743  -0.157  -2.083  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.276   0.711  -2.895  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.198  -0.707  -1.201  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.553  -0.318  -1.225  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.411  -1.516  -1.580  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.972   0.287   0.086  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.395   0.680   0.022  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.728   1.748  -0.554  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.417  -0.079   0.574  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.781   0.291   0.517  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.606  -0.674  -0.294  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.356   0.562   1.877  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.305  -0.569   2.796  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.838  -1.709   2.547  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.818  -0.387   4.074  0.00  0.00           O+0
HETATM   26  H   UNK     0      -5.787   0.723   2.672  0.00  0.00           H+0
HETATM   27  H   UNK     0      -7.545   0.867   2.848  0.00  0.00           H+0
HETATM   28  H   UNK     0      -6.730   1.738   1.519  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.385  -1.272   1.654  0.00  0.00           H+0
HETATM   30  H   UNK     0      -8.527  -1.091   2.172  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.769  -1.099  -0.782  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.016   0.683  -0.588  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.598   0.563  -0.333  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.606   1.841  -3.111  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.328   2.667  -1.630  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.605   2.208  -1.691  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.253  -1.429  -1.394  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.556  -0.809  -3.068  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.687   0.444  -2.018  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.997  -1.949  -2.511  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.350  -2.305  -0.809  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.434  -1.183  -1.810  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.853  -0.415   0.931  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.324   1.175   0.259  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.808   1.265  -0.038  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.391  -1.722  -0.083  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.333  -0.503  -1.366  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.655  -0.383  -0.193  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.412   0.888   1.788  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.808   1.446   2.297  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.293   0.443   4.389  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3    4   29                                             
CONECT    3    2   30                                                       
CONECT    4    2    5   31   32                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   33                                             
CONECT    9    8   34   35   36                                             
CONECT   10    8   11   37   38                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   39                                             
CONECT   15   14   40   41   42                                             
CONECT   16   14   17   43   44                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   45                                             
CONECT   21   20   46   47   48                                             
CONECT   22   20   23   49   50                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   51                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

RDKit          3D

51 50  0  0  0  0  0  0  0  0999 V2000
   -6.7377    0.7842    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9678   -0.4240    1.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3057   -0.7944    1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -0.2268   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    0.0638   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.1201    0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295    0.2885   -1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    0.5669   -1.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6282    1.9016   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.5402   -2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -0.1572   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    0.7110   -2.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.7065   -1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.3178   -1.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4108   -1.5161   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    0.2865    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    0.6802    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    1.7480   -0.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.0791    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.2907    0.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6061   -0.6741   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    0.5621    1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3053   -0.5691    2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -1.7094    2.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -0.3868    4.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7871    0.7226    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    0.8665    2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7302    1.7378    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3846   -1.2724    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5265   -1.0907    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7687   -1.0994   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0156    0.6826   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.5633   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    1.8410   -3.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    2.6671   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    2.2084   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.4289   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -0.8089   -3.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.4444   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.9486   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -2.3055   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.1834   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529   -0.4146    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    1.1748    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    1.2650   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -1.7219   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -0.5031   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553   -0.3832   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    0.8881    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8084    1.4463    2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    0.4425    4.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  3 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  1
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  6
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 25 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutyryl]oxy}butyryl]oxy}butyryl]oxy}butyric acid	ChEBI
(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutyryl]oxy}butyryl]oxy}butyryl]oxy}butyrate	Generator
(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate	Generator

Chemical Formula

C₁₆H₂₆O₉

Average Mass

362.3750 Da

Monoisotopic Mass

362.15768 Da

IUPAC Name

(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid

Traditional Name

(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(O)=O

InChI Identifier

InChI=1S/C16H26O9/c1-9(17)5-14(20)24-11(3)7-16(22)25-12(4)8-15(21)23-10(2)6-13(18)19/h9-12,17H,5-8H2,1-4H3,(H,18,19)/t9-,10-,11-,12-/m1/s1

InChI Key

KKXWXOTXCXUUCX-DDHJBXDOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sphingomonas sp. EC-K085	NPAtlas	16960351

Chemical Taxonomy

Classification

Not classified

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	0.83	ALOGPS
logP	0.45	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	83.38 m³·mol⁻¹	ChemAxon
Polarizability	37.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010609

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76963206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13967629

PDB ID

Not Available

ChEBI ID

140390

Good Scents ID

Not Available

References

General References

Ogita N, Hashidoko Y, Limin SH, Tahara S: Linear 3-hydroxybutyrate tetramer (HB4) produced by Sphingomonas sp. is characterized as a growth promoting factor for some rhizomicrofloral composers. Biosci Biotechnol Biochem. 2006 Sep;70(9):2325-9. doi: 10.1271/bbb.60299. Epub 2006 Sep 7. [PubMed:16960351 ]

Showing NP-Card for (R,R,R,R)-3-hydroxybutyrate tetramer (NP0006561)

MOL for NP0006561 ((R,R,R,R)-3-hydroxybutyrate tetramer)

3D MOL for NP0006561 ((R,R,R,R)-3-hydroxybutyrate tetramer)

3D SDF for NP0006561 ((R,R,R,R)-3-hydroxybutyrate tetramer)

3D-SDF for NP0006561 ((R,R,R,R)-3-hydroxybutyrate tetramer)

PDB for NP0006561 ((R,R,R,R)-3-hydroxybutyrate tetramer)

3D PDB for NP0006561 ((R,R,R,R)-3-hydroxybutyrate tetramer)

SMILES for NP0006561 ((R,R,R,R)-3-hydroxybutyrate tetramer)

INCHI for NP0006561 ((R,R,R,R)-3-hydroxybutyrate tetramer)

Structure for NP0006561 ((R,R,R,R)-3-hydroxybutyrate tetramer)

3D Structure for NP0006561 ((R,R,R,R)-3-hydroxybutyrate tetramer)