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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 19:36:59 UTC

Update Date

2022-09-22 18:35:06 UTC

HMDB ID

HMDB0341194

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Selaginpulvilin S

Description

CHEMBL4443860 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

MOL SDF PDB SMILES InChI


  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


  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

$$$$

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₂₆O₅

Average Molecular Weight

526.588

Monoisotopic Molecular Weight

526.178023937

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 Number

Not 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 Key

YELGHOAAARWEJO-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

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 Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.88	ChemAxon
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.15 m³·mol⁻¹	ChemAxon
Polarizability	57.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137628587

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Selaginpulvilin S (HMDB0341194)

MOL for HMDB0341194 (Selaginpulvilin S)

3D MOL for HMDB0341194 (Selaginpulvilin S)

3D SDF for HMDB0341194 (Selaginpulvilin S)

3D-SDF for HMDB0341194 (Selaginpulvilin S)

PDB for HMDB0341194 (Selaginpulvilin S)

3D PDB for HMDB0341194 (Selaginpulvilin S)

SMILES for HMDB0341194 (Selaginpulvilin S)

INCHI for HMDB0341194 (Selaginpulvilin S)

Structure for HMDB0341194 (Selaginpulvilin S)

3D Structure for HMDB0341194 (Selaginpulvilin S)

Predicted Kovats Retention Indices