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Showing metabocard for Nonapropylene glycol (HMDB0341364)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 20:41:41 UTC
Update Date2022-09-22 18:34:50 UTC
HMDB IDHMDB0341364
Secondary Accession NumbersNone
Metabolite Identification
Common NameNonapropylene glycol
DescriptionNonapropylene glycol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review a significant number of articles have been published on Nonapropylene glycol.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341364 (Nonapropylene glycol)


  Mrv1652309092223192D          

 37 36  0  0  0  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341364 (Nonapropylene glycol)

Download
3D SDF for HMDB0341364 (Nonapropylene glycol)

  Mrv1652309092223192D          

 37 36  0  0  0  0            999 V2000
   13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341364

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H56O10/c1-19(29)11-30-21(3)13-32-23(5)15-34-25(7)17-36-27(9)18-37-26(8)16-35-24(6)14-33-22(4)12-31-20(2)10-28/h19-29H,10-18H2,1-9H3

> <INCHI_KEY>
DXVLAUMXGHQKAV-UHFFFAOYSA-N

> <FORMULA>
C27H56O10

> <MOLECULAR_WEIGHT>
540.735

> <EXACT_MASS>
540.387348003

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.45099469573255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,8,11,14,17,20,23-octamethyl-3,6,9,12,15,18,21,24-octaoxaheptacosane-1,26-diol

> <JCHEM_LOGP>
2.1646920746666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.078529296202781

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.460585163497683

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8631558940362902

> <JCHEM_POLAR_SURFACE_AREA>
114.30000000000003

> <JCHEM_REFRACTIVITY>
142.6708

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,5,8,11,14,17,20,23-octamethyl-3,6,9,12,15,18,21,24-octaoxaheptacosane-1,26-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341364 (Nonapropylene glycol)
Download
PDB for HMDB0341364 (Nonapropylene glycol)
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  C   UNK     0      25.053  16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      26.386  18.314   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      29.054  16.774   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.387  14.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      33.055  16.004   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.388  18.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      37.056  16.774   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.389  14.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      41.057  16.004   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.390  18.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      45.058  16.774   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.392  14.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      49.059  16.004   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.393  18.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      53.060  16.774   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.394  14.464   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      57.061  16.004   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      58.395  18.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      61.062  16.774   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

Download
3D PDB for HMDB0341364 (Nonapropylene glycol)
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SMILES for HMDB0341364 (Nonapropylene glycol)
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO
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INCHI for HMDB0341364 (Nonapropylene glycol)
InChI=1S/C27H56O10/c1-19(29)11-30-21(3)13-32-23(5)15-34-25(7)17-36-27(9)18-37-26(8)16-35-24(6)14-33-22(4)12-31-20(2)10-28/h19-29H,10-18H2,1-9H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC27H56O10
Average Molecular Weight540.735
Monoisotopic Molecular Weight540.387348003
IUPAC Name2,5,8,11,14,17,20,23-octamethyl-3,6,9,12,15,18,21,24-octaoxaheptacosane-1,26-diol
Traditional Name2,5,8,11,14,17,20,23-octamethyl-3,6,9,12,15,18,21,24-octaoxaheptacosane-1,26-diol
CAS Registry NumberNot Available
SMILES
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO
InChI Identifier
InChI=1S/C27H56O10/c1-19(29)11-30-21(3)13-32-23(5)15-34-25(7)17-36-27(9)18-37-26(8)16-35-24(6)14-33-22(4)12-31-20(2)10-28/h19-29H,10-18H2,1-9H3
InChI KeyDXVLAUMXGHQKAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentSecondary alcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP2.16ChemAxon
pKa (Strongest Acidic)14.46ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area114.3 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity142.67 m³·mol⁻¹ChemAxon
Polarizability64.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 ID10745857  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21989361  
PDB IDNot Available
ChEBI IDNot Available
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  ]