Hmdb loader

Showing metabocard for UR-144 N-(5-hydroxypentyl) beta-D-glucuronide (HMDB0341408)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:59:50 UTC
Update Date2022-09-22 18:34:54 UTC
HMDB IDHMDB0341408
Secondary Accession NumbersNone
Metabolite Identification
Common NameUR-144 N-(5-hydroxypentyl) beta-D-glucuronide
DescriptionUR-144 N-(5-hydroxypentyl) beta-D-glucuronide belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on UR-144 N-(5-hydroxypentyl) beta-D-glucuronide.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341408 (UR-144 N-(5-hydroxypentyl) beta-D-glucuronide)


  Mrv1652309092223382D          

 41 44  0  0  1  0            999 V2000
    4.2584    1.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.5318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2584    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8509    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6714    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069    1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3713    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5034   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3999   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5354   -0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4384    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1413   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    1.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    2.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1149    3.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    2.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    2.7693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5439    3.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    3.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    2.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8294    1.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    2.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  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  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
 21 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  6  0  0  0
M  END
Download

3D MOL for HMDB0341408 (UR-144 N-(5-hydroxypentyl) beta-D-glucuronide)

Download
3D SDF for HMDB0341408 (UR-144 N-(5-hydroxypentyl) beta-D-glucuronide)

  Mrv1652309092223382D          

 41 44  0  0  1  0            999 V2000
    4.2584    1.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.5318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2584    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8509    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6714    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0069    1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3713    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5034   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3999   -1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5354   -0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4384    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1413   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    1.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    2.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1149    3.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    2.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    2.7693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5439    3.1818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    3.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    2.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8294    1.9443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    2.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  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  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  9 26  1  0  0  0  0
 21 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0341408

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OCCCCCN2C=C(C(=O)C3C(C)(C)C3(C)C)C3=CC=CC=C23)OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H37NO8/c1-26(2)23(27(26,3)4)18(29)16-14-28(17-11-7-6-10-15(16)17)12-8-5-9-13-35-25-21(32)19(30)20(31)22(36-25)24(33)34/h6-7,10-11,14,19-23,25,30-32H,5,8-9,12-13H2,1-4H3,(H,33,34)/t19-,20-,21+,22?,25+/m0/s1

> <INCHI_KEY>
CMXUADKSHAPHSQ-MYQCPFBQSA-N

> <FORMULA>
C27H37NO8

> <MOLECULAR_WEIGHT>
503.592

> <EXACT_MASS>
503.251917155

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.27411513348628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-({5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indol-1-yl]pentyl}oxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
2.688488004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.228044758653498

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529542891817261

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686491964088896

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
130.57460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-({5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentyl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341408 (UR-144 N-(5-hydroxypentyl) beta-D-glucuronide)
Download
PDB for HMDB0341408 (UR-144 N-(5-hydroxypentyl) beta-D-glucuronide)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0       7.949   3.629   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       6.615   2.859   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.949   2.089   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.283   2.859   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.616   2.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.950   2.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.284   2.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.617   2.859   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      15.951   2.089   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      17.358   2.716   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.388   1.571   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.920   1.732   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.546   3.139   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.825   0.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.232  -0.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.093   1.137   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.340  -1.210   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.986  -1.045   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.280  -2.557   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.666  -1.838   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.618   0.238   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.094  -1.227   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.064  -2.371   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.557  -2.051   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.082  -0.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.112   0.558   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.282   2.089   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.948   2.859   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       2.614   3.629   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       2.614   2.089   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.614   0.549   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.281   2.859   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.948   4.399   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.948   5.939   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0       2.614   5.169   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.282   5.169   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       6.615   5.939   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0       5.282   6.709   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.615   4.399   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       5.282   3.629   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0       7.949   5.169   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27   39                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   14   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   11   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    9   21                                                  
CONECT   27    2   28                                                       
CONECT   28   27   29   30   33                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36    2   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

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3D PDB for HMDB0341408 (UR-144 N-(5-hydroxypentyl) beta-D-glucuronide)
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SMILES for HMDB0341408 (UR-144 N-(5-hydroxypentyl) beta-D-glucuronide)
[H][C@@]1(OCCCCCN2C=C(C(=O)C3C(C)(C)C3(C)C)C3=CC=CC=C23)OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
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INCHI for HMDB0341408 (UR-144 N-(5-hydroxypentyl) beta-D-glucuronide)
InChI=1S/C27H37NO8/c1-26(2)23(27(26,3)4)18(29)16-14-28(17-11-7-6-10-15(16)17)12-8-5-9-13-35-25-21(32)19(30)20(31)22(36-25)24(33)34/h6-7,10-11,14,19-23,25,30-32H,5,8-9,12-13H2,1-4H3,(H,33,34)/t19-,20-,21+,22?,25+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
UR-144 N-(5-hydroxypentyl) b-D-glucuronideGenerator
UR-144 N-(5-hydroxypentyl) β-D-glucuronideGenerator
Chemical FormulaC27H37NO8
Average Molecular Weight503.592
Monoisotopic Molecular Weight503.251917155
IUPAC Name(3S,4S,5R,6R)-3,4,5-trihydroxy-6-({5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H-indol-1-yl]pentyl}oxy)oxane-2-carboxylic acid
Traditional Name(3S,4S,5R,6R)-3,4,5-trihydroxy-6-({5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentyl}oxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(OCCCCCN2C=C(C(=O)C3C(C)(C)C3(C)C)C3=CC=CC=C23)OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C27H37NO8/c1-26(2)23(27(26,3)4)18(29)16-14-28(17-11-7-6-10-15(16)17)12-8-5-9-13-35-25-21(32)19(30)20(31)22(36-25)24(33)34/h6-7,10-11,14,19-23,25,30-32H,5,8-9,12-13H2,1-4H3,(H,33,34)/t19-,20-,21+,22?,25+/m0/s1
InChI KeyCMXUADKSHAPHSQ-MYQCPFBQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl glycosides  
Direct ParentFatty acyl glycosides of mono- and disaccharides  
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • O-glucuronide
    • 

  • 1-o-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Alkyl glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • N-alkylindole
    • 

  • Indole or derivatives
    • 

  • Indole
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Beta-hydroxy acid
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Hydroxy acid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Pyrrole
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.69ChemAxon
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area138.45 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity130.57 m³·mol⁻¹ChemAxon
Polarizability55.27 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID68025525  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139594570  
PDB IDNot Available
ChEBI ID183742  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920  ]