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Showing metabocard for 2,2,4,6,6-Pentamethyl-3-heptene (HMDB0094665)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:14:52 UTC
Update Date2022-03-07 03:18:00 UTC
HMDB IDHMDB0094665
Secondary Accession Numbers
  • HMDB94665
Metabolite Identification
Common Name2,2,4,6,6-Pentamethyl-3-heptene
Description2,2,4,6,6-Pentamethyl-3-heptene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Based on a literature review very few articles have been published on 2,2,4,6,6-Pentamethyl-3-heptene.
Structure
Data?1579191236
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

  Mrv1652301162016262D          

 12 11  0  0  0  0            999 V2000
 9985.8973 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6109 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.3265 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0255 9985.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.2005 9985.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1817 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4670 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7521 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0372 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1638 9985.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3382 9985.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1817 9985.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  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
  8 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

HMDB0094665
     RDKit          3D
2,2,4,6,6-Pentamethyl-3-heptene
 36 35  0  0  0  0  0  0  0  0999 V2000
    0.1458   -0.3381   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.5359   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.3021    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.1388   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.9362   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    0.4102    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    1.4443   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.9779    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -0.1187    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.1134   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    1.2085    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -0.8708    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.2134   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -0.2415   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.6000   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -0.4639    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -0.5711   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.3290   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8557   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.7135    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    1.1755    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.5217    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.3688   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    2.2750   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    1.8455   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -1.1518    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.9962    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.0832   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.6701   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    1.1440   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    1.9906    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    1.4906    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.2312    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.8977    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -0.8380    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -0.4033    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END
Download

3D SDF for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

  Mrv1652301162016262D          

 12 11  0  0  0  0            999 V2000
 9985.8973 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6109 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.3265 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.0255 9985.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.2005 9985.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1817 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4670 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7521 9984.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.0372 9984.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.1638 9985.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.3382 9985.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1817 9985.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  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
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094665

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC(C)(C)C)=C/C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8+

> <INCHI_KEY>
NBUMCEJRJRRLCA-CSKARUKUSA-N

> <FORMULA>
C12H24

> <MOLECULAR_WEIGHT>
168.324

> <EXACT_MASS>
168.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
22.483523511051477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-2,2,4,6,6-pentamethylhept-3-ene

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
4.631278605333334

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
57.4552

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-2,2,4,6,6-pentamethylhept-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

HMDB0094665
     RDKit          3D
2,2,4,6,6-Pentamethyl-3-heptene
 36 35  0  0  0  0  0  0  0  0999 V2000
    0.1458   -0.3381   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.5359   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.3021    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.1388   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -0.9362   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    0.4102    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    1.4443   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -0.9779    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -0.1187    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    0.1134   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661    1.2085    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -0.8708    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.2134   -2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -0.2415   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.6000   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089   -0.4639    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -0.5711   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -1.3290   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.8557   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.7135    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    1.1755    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.5217    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    1.3688   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    2.2750   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    1.8455   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -1.1518    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -1.9962    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.0832   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.6701   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    1.1440   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970    1.9906    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    1.4906    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    1.2312    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874   -1.8977    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -0.8380    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480   -0.4033    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END
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PDB for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

HEADER    PROTEIN                                 16-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JAN-20         0                                  
HETATM    1  C   UNK     0    8640.3428637.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8641.6748638.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8643.0098637.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8642.4488639.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8640.9088639.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8639.0068638.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8637.6728637.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8636.3378638.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8635.0038637.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8637.1068639.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8635.5658639.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8639.0068640.161   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    1    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

COMPND    HMDB0094665
HETATM    1  C1  UNL     1       0.146  -0.338  -1.694  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.041  -0.536  -0.238  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.134  -0.302   0.508  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.435   0.139  -0.022  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.143  -0.936  -0.820  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.344   0.410   1.189  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.377   1.444  -0.781  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.185  -0.978   0.428  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.388  -0.119   0.295  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.888   0.113  -1.094  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.266   1.208   1.002  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.507  -0.871   1.039  1.00  0.00           C  
HETATM   13  H1  UNL     1      -0.300  -1.213  -2.255  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.152  -0.241  -2.086  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.389   0.600  -1.950  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.009  -0.464   1.595  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.507  -0.571  -1.804  1.00  0.00           H  
HETATM   18  H6  UNL     1       4.060  -1.329  -0.308  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.500  -1.856  -0.944  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.756   0.713   2.068  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.089   1.175   0.972  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.887  -0.522   1.486  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.897   1.369  -1.782  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.946   2.275  -0.270  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.350   1.845  -0.879  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.024  -1.152   1.514  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.475  -1.996   0.036  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.000   0.083  -1.075  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.589  -0.670  -1.819  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.652   1.144  -1.444  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.097   1.991   0.215  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.227   1.491   1.489  1.00  0.00           H  
HETATM   33  H21 UNL     1      -1.492   1.231   1.767  1.00  0.00           H  
HETATM   34  H22 UNL     1      -3.487  -1.898   0.616  1.00  0.00           H  
HETATM   35  H23 UNL     1      -3.359  -0.838   2.126  1.00  0.00           H  
HETATM   36  H24 UNL     1      -4.448  -0.403   0.699  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    8
CONECT    3    4   16
CONECT    4    5    6    7
CONECT    5   17   18   19
CONECT    6   20   21   22
CONECT    7   23   24   25
CONECT    8    9   26   27
CONECT    9   10   11   12
CONECT   10   28   29   30
CONECT   11   31   32   33
CONECT   12   34   35   36
END
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SMILES for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

C\C(CC(C)(C)C)=C/C(C)(C)C
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INCHI for HMDB0094665 (2,2,4,6,6-Pentamethyl-3-heptene)

InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-2,2,4,6,6-Pentamethyl-3-hepteneHMDB
trans-2,2,4,6,6-Pentamethyl-3-hepteneHMDB
2,2,4,6,6-Pentamethyl-3-hepteneHMDB
Chemical FormulaC12H24
Average Molecular Weight168.324
Monoisotopic Molecular Weight168.187800773
IUPAC Name(3E)-2,2,4,6,6-pentamethylhept-3-ene
Traditional Name(3E)-2,2,4,6,6-pentamethylhept-3-ene
CAS Registry Number27656-49-1
SMILES
C\C(CC(C)(C)C)=C/C(C)(C)C
InChI Identifier
InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8+
InChI KeyNBUMCEJRJRRLCA-CSKARUKUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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
logP5.93ALOGPS
logP4.63ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.46 m³·mol⁻¹ChemAxon
Polarizability22.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4517186
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365103
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 ReferencesNot Available