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Showing metabocard for Gedunin (HMDB0341158)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:24:36 UTC
Update Date2022-09-22 18:35:03 UTC
HMDB IDHMDB0341158
Secondary Accession NumbersNone
Metabolite Identification
Common NameGedunin
DescriptionGedunin, also known as NSC 113497, belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Based on a literature review a significant number of articles have been published on Gedunin.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341158 (Gedunin)


  Mrv1652309092222022D          

 40 45  0  0  1  0            999 V2000
    0.8286    2.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1449    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2251    1.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8748    2.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2644    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3657   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -2.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
  4 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  1  0  0  0
  5 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341158 (Gedunin)

Download
3D SDF for HMDB0341158 (Gedunin)

  Mrv1652309092222022D          

 40 45  0  0  1  0            999 V2000
    0.8286    2.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1449    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2251    1.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8748    2.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2644    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3657   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -2.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 23 29  1  0  0  0  0
  4 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  1  0  0  0
  5 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341158

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]4(C)C=CC(=O)C(C)(C)[C@]4([H])C[C@@]([H])(OC(C)=O)[C@@]13C)[C@@]([H])(OC2=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1

> <INCHI_KEY>
YJXDGWUNRYLINJ-BHAPSIHVSA-N

> <FORMULA>
C28H34O7

> <MOLECULAR_WEIGHT>
482.573

> <EXACT_MASS>
482.230453435

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33350927422106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-19-yl acetate

> <JCHEM_LOGP>
4.299984313000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869817366478539

> <JCHEM_POLAR_SURFACE_AREA>
95.34

> <JCHEM_REFRACTIVITY>
124.99299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-19-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341158 (Gedunin)
Download
PDB for HMDB0341158 (Gedunin)
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       1.547   3.737   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.350   2.516   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.838  -1.849   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       5.870   1.643   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.375  -0.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.415   1.352   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.346   3.664   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.216   3.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       7.887   3.389   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       5.366   4.262   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       3.854   3.971   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.358   5.427   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.350   6.591   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.870   5.718   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.227   2.886   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -0.683  -0.976   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0      -0.179   0.479   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.683   3.098   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.326  -2.140   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.206  -3.403   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.277  -4.632   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.178  -4.128   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.148  -2.588   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   34                                             
CONECT    3    2    4                                                       
CONECT    4    3    2    5   29                                             
CONECT    5    4    6    7   31                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   20                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   11   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   29                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23    4    9   30                                             
CONECT   30   29                                                            
CONECT   31    5   32   33   36                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    2   35                                                  
CONECT   35   34                                                            
CONECT   36   31   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

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3D PDB for HMDB0341158 (Gedunin)
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SMILES for HMDB0341158 (Gedunin)
[H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]4(C)C=CC(=O)C(C)(C)[C@]4([H])C[C@@]([H])(OC(C)=O)[C@@]13C)[C@@]([H])(OC2=O)C1=COC=C1
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INCHI for HMDB0341158 (Gedunin)
InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1
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Synonyms
ValueSource
(-)-GeduninChEBI
GedunineChEBI
NSC 113497ChEBI
Chemical FormulaC28H34O7
Average Molecular Weight482.573
Monoisotopic Molecular Weight482.230453435
IUPAC Name(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-19-yl acetate
Traditional Name(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadec-13-en-19-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]4(C)C=CC(=O)C(C)(C)[C@]4([H])C[C@@]([H])(OC(C)=O)[C@@]13C)[C@@]([H])(OC2=O)C1=COC=C1
InChI Identifier
InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1
InChI KeyYJXDGWUNRYLINJ-BHAPSIHVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentLimonoids  
Alternative Parents
Substituents
  • Limonoid skeleton
    • 

  • Naphthopyran
    • 

  • Naphthalene
    • 

  • 1,4-dioxepane
    • 

  • Delta valerolactone
    • 

  • Cyclohexenone
    • 

  • Dioxepane
    • 

  • Delta_valerolactone
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Cyclic ketone
    • 

  • Lactone
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Oxacycle
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP4.3ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area95.34 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity124.99 m³·mol⁻¹ChemAxon
Polarizability50.33 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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
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 IDC00047901  
Chemspider ID10176979  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12004512  
PDB IDNot Available
ChEBI ID65954  
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1588281  
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  ]