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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:15:53 UTC

Update Date

2021-09-26 23:15:37 UTC

HMDB ID

HMDB0258611

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfuretin

Description

Sulfuretin belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus). Thus, sulfuretin is considered to be a flavonoid. Based on a literature review very few articles have been published on Sulfuretin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfuretin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfuretin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0258611
     RDKit          3D
Sulfuretin
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.2595    0.8353    3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    0.4079    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.2868    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.6406    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.5390   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.5687   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -0.7200   -2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    0.2244   -3.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.0974   -4.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    1.3571   -2.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    2.3053   -3.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278    1.4845   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.2336    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -0.4476    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -0.9437    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -1.0722    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -1.5847    1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -0.6848    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -0.1828    3.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -0.0696    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    1.0457    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.3151   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -1.6292   -3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.7452   -5.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    3.1396   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    2.3707   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -1.2624   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088   -2.5917    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.7850    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.1023    4.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 12  5  1  0
 20 14  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 17 28  1  0
 18 29  1  0
 19 30  1  0
M  END

  Mrv1652308231918222D          

 20 22  0  0  0  0            999 V2000
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  6  8  1  4  0  0  0
  9  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  2  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258611

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C=C1)C(=O)C(O2)=CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H

> <INCHI_KEY>
RGNXWPVNPFAADO-UHFFFAOYSA-N

> <FORMULA>
C15H10O5

> <MOLECULAR_WEIGHT>
270.24

> <EXACT_MASS>
270.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.052533787850543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.2915783513333334

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.857200643283127

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.624426562901219

> <JCHEM_PKA_STRONGEST_BASIC>
-5.464336592176825

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
72.989

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfuretin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258611
     RDKit          3D
Sulfuretin
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.2595    0.8353    3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    0.4079    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.2868    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.6406    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.5390   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.5687   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -0.7200   -2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    0.2244   -3.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.0974   -4.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    1.3571   -2.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    2.3053   -3.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278    1.4845   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.2336    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -0.4476    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -0.9437    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -1.0722    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -1.5847    1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -0.6848    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -0.1828    3.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -0.0696    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    1.0457    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.3151   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -1.6292   -3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.7452   -5.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    3.1396   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    2.3707   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -1.2624   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088   -2.5917    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.7850    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.1023    4.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 12  5  1  0
 20 14  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 17 28  1  0
 18 29  1  0
 19 30  1  0
M  END

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.203  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.877  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.433  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.107  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.203  -4.565   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.877  -4.565   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    4    8                                                       
CONECT    2    3    9                                                       
CONECT    3    2   10                                                       
CONECT    4    1   11                                                       
CONECT    5    8   12                                                       
CONECT    6    8   14                                                       
CONECT    7    9   13                                                       
CONECT    8    1    5    6                                                  
CONECT    9    2    7   16                                                  
CONECT   10    3   13   15                                                  
CONECT   11    4   12   17                                                  
CONECT   12    5   11   18                                                  
CONECT   13    7   10   20                                                  
CONECT   14    6   15   20                                                  
CONECT   15   10   14   19                                                  
CONECT   16    9                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   15                                                            
CONECT   20   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0258611
HETATM    1  O1  UNL     1       0.259   0.835   3.294  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.331   0.408   2.287  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.210   0.287   0.912  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.442   0.641   0.600  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.000   0.539  -0.727  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.697  -0.569  -1.496  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.192  -0.720  -2.762  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.017   0.224  -3.334  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.529   0.097  -4.603  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.335   1.357  -2.566  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.173   2.305  -3.164  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.828   1.484  -1.302  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.827  -0.234   0.179  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.945  -0.448   0.944  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.206  -0.944   0.666  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.202  -1.072   1.620  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.467  -1.585   1.273  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.912  -0.685   2.904  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.672  -0.183   3.243  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.707  -0.070   2.269  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.127   1.046   1.362  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.054  -1.315  -1.062  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.910  -1.629  -3.321  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.288  -0.745  -5.141  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.408   3.140  -2.607  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.080   2.371  -0.706  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.467  -1.262  -0.349  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.609  -2.592   1.344  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.689  -0.785   3.648  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.516   0.102   4.273  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   13
CONECT    4    5   21
CONECT    5    6    6   12
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   10
CONECT    9   24
CONECT   10   11   12   12
CONECT   11   25
CONECT   12   26
CONECT   13   14
CONECT   14   15   15   20
CONECT   15   16   27
CONECT   16   17   18   18
CONECT   17   28
CONECT   18   19   29
CONECT   19   20   20   30
END

HMDB0258611
     RDKit          3D
Sulfuretin
 30 32  0  0  0  0  0  0  0  0999 V2000
    0.2595    0.8353    3.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    0.4079    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.2868    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.6406    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.5390   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.5687   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -0.7200   -2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    0.2244   -3.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    0.0974   -4.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354    1.3571   -2.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731    2.3053   -3.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278    1.4845   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.2336    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -0.4476    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -0.9437    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -1.0722    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666   -1.5847    1.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120   -0.6848    2.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -0.1828    3.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -0.0696    2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270    1.0457    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.3151   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -1.6292   -3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.7452   -5.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    3.1396   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    2.3707   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -1.2624   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6088   -2.5917    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892   -0.7850    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.1023    4.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20  2  1  0
 12  5  1  0
 20 14  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 17 28  1  0
 18 29  1  0
 19 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sulphuretin	Generator

Chemical Formula

C₁₅H₁₀O₅

Average Molecular Weight

270.24

Monoisotopic Molecular Weight

270.052823422

IUPAC Name

2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

Traditional Name

sulfuretin

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1)C(=O)C(O2)=CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H

InChI Key

RGNXWPVNPFAADO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Aurone flavonoids

Sub Class

Not Available

Direct Parent

Aurone flavonoids

Alternative Parents

Substituents

Aurone
Benzofuran
Coumaran
Catechol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ketone
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Aurone flavonoids (LMPK12130008 )
an aurone (CPD-7389 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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	3.09	ALOGPS
logP	2.29	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.62	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.99 m³·mol⁻¹	ChemAxon
Polarizability	27.05 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
DeepCCS	[M+H]+	166.124	30932474
DeepCCS	[M-H]-	163.766	30932474
DeepCCS	[M-2H]-	197.324	30932474
DeepCCS	[M+Na]+	172.551	30932474
AllCCS	[M+H]+	162.1	32859911
AllCCS	[M+H-H2O]+	158.2	32859911
AllCCS	[M+NH4]+	165.7	32859911
AllCCS	[M+Na]+	166.8	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	160.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfuretin	OC1=CC2=C(C=C1)C(=O)C(O2)=CC1=CC(O)=C(O)C=C1	4761.9	Standard polar	33892256
Sulfuretin	OC1=CC2=C(C=C1)C(=O)C(O2)=CC1=CC(O)=C(O)C=C1	2872.0	Standard non polar	33892256
Sulfuretin	OC1=CC2=C(C=C1)C(=O)C(O2)=CC1=CC(O)=C(O)C=C1	3033.8	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 - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (3 TMS) - 70eV, Positive	splash10-00di-5313900000-66a4dcbaa79f83acf42f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-0790000000-90c7af2eeb164c2ed528	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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 - Sulfuretin 10V, Positive-QTOF	splash10-00di-0490000000-313ac644e077b5107346	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 20V, Positive-QTOF	splash10-00dr-0960000000-6de044a5b49c48f373b2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 40V, Positive-QTOF	splash10-00di-7900000000-b39d47db3262497df06b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 10V, Negative-QTOF	splash10-014i-0090000000-3c2093e1fc5614021e71	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 20V, Negative-QTOF	splash10-014i-0090000000-196b8e937d171695a14f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 40V, Negative-QTOF	splash10-0nmm-1790000000-255d1a022ce1f792a810	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 10V, Positive-QTOF	splash10-00di-0090000000-ae6e5e86465295cd0332	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 20V, Positive-QTOF	splash10-0229-0590000000-a117a17b9c598ce01577	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 40V, Positive-QTOF	splash10-0w2c-3590000000-ed4df4777cb18fec8a08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 10V, Negative-QTOF	splash10-014i-0090000000-4e65ba44fc45f7e80f5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 20V, Negative-QTOF	splash10-014i-0190000000-e3cf562b563bb08d09d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfuretin 40V, Negative-QTOF	splash10-000j-0980000000-280f2133b798d678961b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

FDB092991

KNApSAcK ID

C00008026

Chemspider ID

60459

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sulfuretin (HMDB0258611)

MOL for HMDB0258611 (Sulfuretin)

3D MOL for HMDB0258611 (Sulfuretin)

3D SDF for HMDB0258611 (Sulfuretin)

3D-SDF for HMDB0258611 (Sulfuretin)

PDB for HMDB0258611 (Sulfuretin)

3D PDB for HMDB0258611 (Sulfuretin)

SMILES for HMDB0258611 (Sulfuretin)

INCHI for HMDB0258611 (Sulfuretin)

Structure for HMDB0258611 (Sulfuretin)

3D Structure for HMDB0258611 (Sulfuretin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra