Hmdb loader

Showing metabocard for Selaginpulvilin S (HMDB0341194)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:36:59 UTC
Update Date2022-09-22 18:35:06 UTC
HMDB IDHMDB0341194
Secondary Accession NumbersNone
Metabolite Identification
Common NameSelaginpulvilin S
DescriptionCHEMBL4443860 belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review very few articles have been published on CHEMBL4443860.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341194 (Selaginpulvilin S)


  Mrv1652309092222152D          

 40 45  0  0  1  0            999 V2000
    0.2276   -4.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -3.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    0.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -4.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -4.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    0.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  6  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 19 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 17 33  1  0  0  0  0
  9 34  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341194 (Selaginpulvilin S)

Download
3D SDF for HMDB0341194 (Selaginpulvilin S)

  Mrv1652309092222152D          

 40 45  0  0  1  0            999 V2000
    0.2276   -4.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -3.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    0.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -4.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -4.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    0.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   -1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  6  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 19 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 17 33  1  0  0  0  0
  9 34  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341194

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)[C@]1(C2=C(C=CC(O)=C2)C2=C1C(C#CC1=CC=C(O)C=C1)=C(CO)C=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H26O5/c1-40-29-15-8-25(9-16-29)35(24-6-12-27(38)13-7-24)33-20-28(39)14-19-31(33)32-18-5-23(21-36)30(34(32)35)17-4-22-2-10-26(37)11-3-22/h2-3,5-16,18-20,36-39H,21H2,1H3/t35-/m0/s1

> <INCHI_KEY>
YELGHOAAARWEJO-DHUJRADRSA-N

> <FORMULA>
C35H26O5

> <MOLECULAR_WEIGHT>
526.588

> <EXACT_MASS>
526.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
57.63430885780949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S)-7-(hydroxymethyl)-9-(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethynyl]-9-(4-methoxyphenyl)-9H-fluoren-2-ol

> <JCHEM_LOGP>
6.879045909333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.72512486938062

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.231595904389946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.894928087296454

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
151.14549999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-7-(hydroxymethyl)-9-(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethynyl]-9-(4-methoxyphenyl)fluoren-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341194 (Selaginpulvilin S)
Download
PDB for HMDB0341194 (Selaginpulvilin S)
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       0.425  -8.055   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.067  -6.442   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.519  -4.713   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.161  -3.066   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.073  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.580  -2.424   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.055  -3.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.025  -5.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.610  -1.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.997   0.542   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.432  -1.731   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.213  -3.298   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.772  -4.786   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.855  -6.023   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.468  -7.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.998  -7.611   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.610  -9.024   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.915  -6.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.302  -4.961   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.842   0.692   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.089   1.674   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.640  -2.424   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.147  -2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.177  -3.248   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.701  -4.713   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.708  -5.936   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.195  -5.033   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.165  -3.889   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   18   34                                             
CONECT   10    9   11   16                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10                                                       
CONECT   17   11   18   33                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29   19   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   17                                                       
CONECT   34    9   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

Download
3D PDB for HMDB0341194 (Selaginpulvilin S)
Download
SMILES for HMDB0341194 (Selaginpulvilin S)
COC1=CC=C(C=C1)[C@]1(C2=C(C=CC(O)=C2)C2=C1C(C#CC1=CC=C(O)C=C1)=C(CO)C=C2)C1=CC=C(O)C=C1
Download
INCHI for HMDB0341194 (Selaginpulvilin S)
InChI=1S/C35H26O5/c1-40-29-15-8-25(9-16-29)35(24-6-12-27(38)13-7-24)33-20-28(39)14-19-31(33)32-18-5-23(21-36)30(34(32)35)17-4-22-2-10-26(37)11-3-22/h2-3,5-16,18-20,36-39H,21H2,1H3/t35-/m0/s1
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC35H26O5
Average Molecular Weight526.588
Monoisotopic Molecular Weight526.178023937
IUPAC Name(9S)-7-(hydroxymethyl)-9-(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethynyl]-9-(4-methoxyphenyl)-9H-fluoren-2-ol
Traditional Name(9S)-7-(hydroxymethyl)-9-(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)ethynyl]-9-(4-methoxyphenyl)fluoren-2-ol
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)[C@]1(C2=C(C=CC(O)=C2)C2=C1C(C#CC1=CC=C(O)C=C1)=C(CO)C=C2)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C35H26O5/c1-40-29-15-8-25(9-16-29)35(24-6-12-27(38)13-7-24)33-20-28(39)14-19-31(33)32-18-5-23(21-36)30(34(32)35)17-4-22-2-10-26(37)11-3-22/h2-3,5-16,18-20,36-39H,21H2,1H3/t35-/m0/s1
InChI KeyYELGHOAAARWEJO-DHUJRADRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassFluorenes  
Sub ClassNot Available
Direct ParentFluorenes  
Alternative Parents
Substituents
  • Fluorene
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP6.88ChemAxon
pKa (Strongest Acidic)9.23ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity151.15 m³·mol⁻¹ChemAxon
Polarizability57.63 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
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
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound137628587  
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. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]