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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:59:35 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041325

Secondary Accession Numbers

HMDB41325

Metabolite Identification

Common Name

Salfredin B11

Description

Salfredin B11 belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Salfredin B11 has been detected, but not quantified in, herbs and spices. This could make salfredin B11 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Salfredin B11.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041325
     RDKit          3D
Salfredin B11
 29 31  0  0  0  0  0  0  0  0999 V2000
    3.2750    1.1282   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -0.0450   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.3340   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    0.1757    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    0.2924    1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    0.2099    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0052   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -0.0735   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    0.0473   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    0.2512    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.3394    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    0.5456    2.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    0.3430    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    0.5274    1.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.1899   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    0.0026   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.1160   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    2.0555   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    1.0161   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.2151   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -1.1113    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -2.0591    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -1.7335   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    0.2402    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    0.4540    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -0.2326   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.6338    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.0339   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.7529   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17  2  1  0
 11  6  1  0
 16  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
 12 27  1  0
 16 28  1  0
 16 29  1  0
M  END


  Mrv0541 05061312342D          

 17 19  0  0  0  0            999 V2000
    5.5937   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041325

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(C=C1)C(O)=C1C(=O)OCC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O4/c1-13(2)4-3-8-9(17-13)5-7-6-16-12(15)10(7)11(8)14/h3-5,14H,6H2,1-2H3

> <INCHI_KEY>
ZYOUEEMPKPNVQW-UHFFFAOYSA-N

> <FORMULA>
C13H12O4

> <MOLECULAR_WEIGHT>
232.232

> <EXACT_MASS>
232.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.472060460214312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2,2-dimethyl-2H,6H,8H-furo[3,4-g]chromen-6-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.7750081616666664

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.640975868394818

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.449350018737096

> <JCHEM_PKA_STRONGEST_BASIC>
-4.135888702924704

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
63.012200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,2-dimethyl-8H-furo[3,4-g]chromen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041325
     RDKit          3D
Salfredin B11
 29 31  0  0  0  0  0  0  0  0999 V2000
    3.2750    1.1282   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -0.0450   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.3340   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    0.1757    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    0.2924    1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    0.2099    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0052   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -0.0735   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    0.0473   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    0.2512    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.3394    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    0.5456    2.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    0.3430    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    0.5274    1.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.1899   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    0.0026   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.1160   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    2.0555   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    1.0161   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.2151   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -1.1113    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -2.0591    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -1.7335   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    0.2402    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    0.4540    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -0.2326   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.6338    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.0339   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.7529   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17  2  1  0
 11  6  1  0
 16  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
 12 27  1  0
 16 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.442  -0.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.452   0.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.220  -1.303   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3    4    8                                                       
CONECT    4    3   13                                                       
CONECT    5    7    9                                                       
CONECT    6    7   16                                                       
CONECT    7    5    6   10                                                  
CONECT    8    3    9   11                                                  
CONECT    9    5    8   17                                                  
CONECT   10    7   11   12                                                  
CONECT   11    8   10   14                                                  
CONECT   12   10   15   16                                                  
CONECT   13    1    2    4   17                                             
CONECT   14   11                                                            
CONECT   15   12                                                            
CONECT   16    6   12                                                       
CONECT   17    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0041325
HETATM    1  C1  UNL     1       3.275   1.128  -0.744  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.449  -0.045  -0.220  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.248  -1.334  -0.310  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.148   0.176   1.209  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.902   0.292   1.657  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.247   0.210   0.765  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.001   0.005  -0.569  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.066  -0.074  -1.412  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.386   0.047  -0.957  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.593   0.251   0.383  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.524   0.339   1.292  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.725   0.546   2.650  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.008   0.343   0.612  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.587   0.527   1.714  1.00  0.00           O  
HETATM   15  O3  UNL     1      -4.627   0.190  -0.613  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.689   0.003  -1.633  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.302  -0.116  -1.032  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.852   2.055  -0.313  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.317   1.016  -0.387  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.225   1.215  -1.841  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.265  -1.111   0.071  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.741  -2.059   0.361  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.273  -1.734  -1.342  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.973   0.240   1.886  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.703   0.454   2.710  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.943  -0.233  -2.469  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.669   0.634   2.987  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.830  -1.034  -2.009  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.779   0.753  -2.448  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   17
CONECT    3   21   22   23
CONECT    4    5    5   24
CONECT    5    6   25
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   26
CONECT    9   10   16
CONECT   10   11   11   13
CONECT   11   12
CONECT   12   27
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   28   29
END

HMDB0041325
     RDKit          3D
Salfredin B11
 29 31  0  0  0  0  0  0  0  0999 V2000
    3.2750    1.1282   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -0.0450   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.3340   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    0.1757    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    0.2924    1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    0.2099    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.0052   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -0.0735   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    0.0473   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    0.2512    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.3394    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    0.5456    2.6500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    0.3430    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5868    0.5274    1.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.1899   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6890    0.0026   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.1160   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    2.0555   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169    1.0161   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.2151   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -1.1113    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -2.0591    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -1.7335   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    0.2402    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    0.4540    2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -0.2326   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    0.6338    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.0339   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.7529   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  7 17  1  0
 17  2  1  0
 11  6  1  0
 16  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  8 26  1  0
 12 27  1  0
 16 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,8-dihydro-5-Hydroxy-2,2-dimethyl-6H-furo[3,4-g]-1-benzopyran-6-one, 9ci	HMDB

Chemical Formula

C₁₃H₁₂O₄

Average Molecular Weight

232.232

Monoisotopic Molecular Weight

232.073558872

IUPAC Name

5-hydroxy-2,2-dimethyl-2H,6H,8H-furo[3,4-g]chromen-6-one

Traditional Name

5-hydroxy-2,2-dimethyl-8H-furo[3,4-g]chromen-6-one

CAS Registry Number

165467-63-0

SMILES

CC1(C)OC2=C(C=C1)C(O)=C1C(=O)OCC1=C2

InChI Identifier

InChI=1S/C13H12O4/c1-13(2)4-3-8-9(17-13)5-7-6-16-12(15)10(7)11(8)14/h3-5,14H,6H2,1-2H3

InChI Key

ZYOUEEMPKPNVQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Isobenzofuranone
Phthalide
Isocoumaran
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041325)
Cytoplasm (HMDB: HMDB0041325)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041325)

Source

Exogenous

Food

Food (HMDB: HMDB0041325)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041325)

Not Available

Nutrient (HMDB: HMDB0041325)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 - 180 °C	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
Water Solubility	1.21 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.78	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	63.01 m³·mol⁻¹	ChemAxon
Polarizability	23.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.847	31661259
DarkChem	[M-H]-	153.313	31661259
DeepCCS	[M+H]+	153.79	30932474
DeepCCS	[M-H]-	151.432	30932474
DeepCCS	[M-2H]-	184.319	30932474
DeepCCS	[M+Na]+	159.883	30932474
AllCCS	[M+H]+	150.0	32859911
AllCCS	[M+H-H2O]+	145.8	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.9	32859911
AllCCS	[M-H]-	154.9	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	154.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salfredin B11	CC1(C)OC2=C(C=C1)C(O)=C1C(=O)OCC1=C2	3127.1	Standard polar	33892256
Salfredin B11	CC1(C)OC2=C(C=C1)C(O)=C1C(=O)OCC1=C2	1998.0	Standard non polar	33892256
Salfredin B11	CC1(C)OC2=C(C=C1)C(O)=C1C(=O)OCC1=C2	2001.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salfredin B11,1TMS,isomer #1	CC1(C)C=CC2=C(C=C3COC(=O)C3=C2O[Si](C)(C)C)O1	2120.3	Semi standard non polar	33892256
Salfredin B11,1TBDMS,isomer #1	CC1(C)C=CC2=C(C=C3COC(=O)C3=C2O[Si](C)(C)C(C)(C)C)O1	2385.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Salfredin B11 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v5i-1890000000-c4288a65a3c632130173	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salfredin B11 GC-MS (1 TMS) - 70eV, Positive	splash10-022i-2190000000-004a06858d553a433ffb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salfredin B11 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salfredin B11 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 10V, Positive-QTOF	splash10-001i-0190000000-aa9a7d8ac46bb66b95df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 20V, Positive-QTOF	splash10-0560-0590000000-fa2025b66859d1a14f31	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 40V, Positive-QTOF	splash10-00mk-3900000000-e6b5a553c732b531b4b2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 10V, Negative-QTOF	splash10-001i-0090000000-adc089e56ca1838a9d62	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 20V, Negative-QTOF	splash10-001i-0090000000-0c00d0abb55d2ee8e1a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 40V, Negative-QTOF	splash10-00kr-0930000000-0313be4ccb90211602f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 10V, Positive-QTOF	splash10-001i-0090000000-d4f6433769b3c1bf0bc2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 20V, Positive-QTOF	splash10-001i-0190000000-59f0083eed4ed9cc7269	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 40V, Positive-QTOF	splash10-004i-1910000000-f1417625b49b4000ad4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 10V, Negative-QTOF	splash10-001i-0090000000-9cb76f71f304cda78d24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 20V, Negative-QTOF	splash10-001i-0390000000-8b6a55110d5989d9a23b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salfredin B11 40V, Negative-QTOF	splash10-00m0-0690000000-b829e1d464db7620d40b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB021245

KNApSAcK ID

C00016514

Chemspider ID

552236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636462

PDB ID

Not Available

ChEBI ID

174191

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Salfredin B11 (HMDB0041325)

MOL for HMDB0041325 (Salfredin B11)

3D MOL for HMDB0041325 (Salfredin B11)

3D SDF for HMDB0041325 (Salfredin B11)

3D-SDF for HMDB0041325 (Salfredin B11)

PDB for HMDB0041325 (Salfredin B11)

3D PDB for HMDB0041325 (Salfredin B11)

SMILES for HMDB0041325 (Salfredin B11)

INCHI for HMDB0041325 (Salfredin B11)

Structure for HMDB0041325 (Salfredin B11)

3D Structure for HMDB0041325 (Salfredin B11)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra