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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:12:10 UTC

Update Date

2021-09-26 23:01:33 UTC

HMDB ID

HMDB0250220

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one

Description

3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5h-furan-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one 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

  Mrv1652309112109122D          

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M  END

HMDB0250220
     RDKit          3D
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-be...
 63 67  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112109122D          

 37 41  0  0  0  0            999 V2000
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 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250220

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1(O)OC(=O)C(=C1CC1=CC(OC)=C(OC)C(OC)=C1)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3

> <INCHI_KEY>
PWIPORDFWDZCJG-UHFFFAOYSA-N

> <FORMULA>
C28H26O9

> <MOLECULAR_WEIGHT>
506.507

> <EXACT_MASS>
506.157682417

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.62663984033976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.613541844

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.556183914831147

> <JCHEM_PKA_STRONGEST_BASIC>
-4.162762864937716

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
132.0473

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250220
     RDKit          3D
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-be...
 63 67  0  0  0  0  0  0  0  0999 V2000
   -3.0153   -6.2011   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -4.9905   -1.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -3.7891   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -3.7872    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.5790    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -1.3796    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -0.1362    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.4614    1.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.5620    1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.8528    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    2.8020    1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.9757    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    3.2544   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.8031   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    5.0055   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    5.6696   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    5.1495   -1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    3.9563   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    6.0414   -2.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    7.2802   -2.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    6.8640   -2.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    0.8017    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    0.4764   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -0.0883   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.4811   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -2.1075    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -3.4905    0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -4.2533   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -1.3762    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837   -2.0222    1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -2.3758    3.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -0.0024    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657    0.7437    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    2.1434    1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    0.6062    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.3783   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   -2.5749   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -6.2497    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -6.2499   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -7.0871   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -4.7262    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -2.6585    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    0.2032    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    3.3000   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    5.3990   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    3.5373   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    7.8830   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    7.7848   -3.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.2662   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    1.3404   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -2.0945   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -4.0979    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -5.3089   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -3.9592   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -3.2803    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -2.5884    3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -1.5997    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    2.5250    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    2.5063    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    2.5282    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.6689    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -0.4446   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -2.5786   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 12 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
 22  7  1  0
 35 24  1  0
 18 13  1  0
 21 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 34 58  1  0
 34 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      13.738  -2.149   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.493  -3.054   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.086  -2.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.840  -3.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.433  -2.707   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.272  -1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.518  -0.270   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.925  -0.896   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.359  -0.229   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.605   1.929   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.925   3.436   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.635   0.785   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.214  -1.259   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.534  -2.766   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.999  -3.241   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.319  -4.748   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.175  -5.778   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.710  -5.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.390  -3.796   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.566  -6.333   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.101  -5.857   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.495  -7.285   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.960  -7.760   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.784  -5.224   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.104  -6.730   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.389  -2.014   0.000  0.00  0.00           O+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   14   37                                             
CONECT   10    9   11   24                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9                                                       
CONECT   15   11   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17                                                       
CONECT   24   10   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28   34                                                       
CONECT   34   33                                                            
CONECT   35   27   36                                                       
CONECT   36   35                                                            
CONECT   37    9                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0250220
HETATM    1  C1  UNL     1      -3.015  -6.201  -0.784  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.285  -4.990  -1.479  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.858  -3.789  -0.880  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.202  -3.787   0.331  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.787  -2.579   0.907  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.022  -1.380   0.280  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.565  -0.136   0.924  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.575  -0.461   1.888  1.00  0.00           O  
HETATM    9  O3  UNL     1      -2.547   0.562   1.580  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.558   1.853   1.136  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.324   2.802   1.504  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.490   1.976   0.112  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.211   3.254  -0.584  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.021   3.803  -0.759  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.239   5.006  -1.444  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.839   5.670  -1.966  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.103   5.149  -1.810  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.295   3.956  -1.128  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.965   6.041  -2.441  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.312   7.280  -2.644  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.955   6.864  -2.685  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.921   0.802   0.002  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.219   0.476  -0.938  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.387  -0.088  -0.234  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.463  -1.481  -0.174  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.505  -2.108   0.456  1.00  0.00           C  
HETATM   27  O7  UNL     1       2.587  -3.490   0.518  1.00  0.00           O  
HETATM   28  C21 UNL     1       1.578  -4.253  -0.085  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.532  -1.376   1.065  1.00  0.00           C  
HETATM   30  O8  UNL     1       4.584  -2.022   1.702  1.00  0.00           O  
HETATM   31  C23 UNL     1       4.566  -2.376   3.058  1.00  0.00           C  
HETATM   32  C24 UNL     1       3.463  -0.002   1.011  1.00  0.00           C  
HETATM   33  O9  UNL     1       4.466   0.744   1.605  1.00  0.00           O  
HETATM   34  C25 UNL     1       4.508   2.143   1.617  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.394   0.606   0.364  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.669  -1.378  -0.917  1.00  0.00           C  
HETATM   37  C28 UNL     1      -3.083  -2.575  -1.492  1.00  0.00           C  
HETATM   38  H1  UNL     1      -3.570  -6.250   0.185  1.00  0.00           H  
HETATM   39  H2  UNL     1      -1.925  -6.250  -0.521  1.00  0.00           H  
HETATM   40  H3  UNL     1      -3.286  -7.087  -1.404  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.012  -4.726   0.833  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.280  -2.659   1.858  1.00  0.00           H  
HETATM   43  H6  UNL     1      -0.592   0.203   2.627  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.875   3.300  -0.338  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.246   5.399  -1.557  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.282   3.537  -0.999  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.487   7.883  -1.718  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.626   7.785  -3.562  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.166  -0.266  -1.709  1.00  0.00           H  
HETATM   50  H13 UNL     1       0.509   1.340  -1.508  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.695  -2.094  -0.628  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.660  -4.098   0.516  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.895  -5.309  -0.065  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.353  -3.959  -1.126  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.904  -3.280   3.177  1.00  0.00           H  
HETATM   56  H19 UNL     1       5.608  -2.588   3.362  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.112  -1.600   3.710  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.507   2.525   1.906  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.697   2.506   2.293  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.317   2.528   0.592  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.393   1.669   0.351  1.00  0.00           H  
HETATM   62  H25 UNL     1      -2.877  -0.445  -1.449  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.599  -2.579  -2.442  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   41
CONECT    5    6    6   42
CONECT    6    7   36
CONECT    7    8    9   22
CONECT    8   43
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   22   22
CONECT   13   14   14   18
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   21
CONECT   17   18   18   19
CONECT   18   46
CONECT   19   20
CONECT   20   21   47   48
CONECT   22   23
CONECT   23   24   49   50
CONECT   24   25   25   35
CONECT   25   26   51
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   52   53   54
CONECT   29   30   32
CONECT   30   31
CONECT   31   55   56   57
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   58   59   60
CONECT   35   61
CONECT   36   37   37   62
CONECT   37   63
END

HMDB0250220
     RDKit          3D
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-be...
 63 67  0  0  0  0  0  0  0  0999 V2000
   -3.0153   -6.2011   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -4.9905   -1.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -3.7891   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -3.7872    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.5790    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216   -1.3796    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -0.1362    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.4614    1.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    0.5620    1.5803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.8528    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    2.8020    1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.9757    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    3.2544   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.8031   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    5.0055   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    5.6696   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    5.1495   -1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    3.9563   -1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    6.0414   -2.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    7.2802   -2.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    6.8640   -2.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206    0.8017    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    0.4764   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -0.0883   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625   -1.4811   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -2.1075    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -3.4905    0.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -4.2533   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -1.3762    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837   -2.0222    1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -2.3758    3.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -0.0024    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657    0.7437    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    2.1434    1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940    0.6062    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -1.3783   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   -2.5749   -1.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -6.2497    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9250   -6.2499   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -7.0871   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -4.7262    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -2.6585    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    0.2032    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    3.3000   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    5.3990   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    3.5373   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    7.8830   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259    7.7848   -3.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.2662   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    1.3404   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -2.0945   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -4.0979    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -5.3089   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -3.9592   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -3.2803    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -2.5884    3.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -1.5997    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    2.5250    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    2.5063    2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    2.5282    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.6689    0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -0.4446   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -2.5786   -2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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 17 19  1  0
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 20 21  1  0
 12 22  2  0
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 33 34  1  0
 32 35  2  0
  6 36  1  0
 36 37  2  0
 37  3  1  0
 22  7  1  0
 35 24  1  0
 18 13  1  0
 21 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
 14 44  1  0
 15 45  1  0
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 35 61  1  0
 36 62  1  0
 37 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₂₆O₉

Average Molecular Weight

506.507

Monoisotopic Molecular Weight

506.157682417

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-2,5-dihydrofuran-2-one

Traditional Name

3-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1(O)OC(=O)C(=C1CC1=CC(OC)=C(OC)C(OC)=C1)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3

InChI Key

PWIPORDFWDZCJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
2-furanone
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Carboxylic acid ester
Lactone
Hemiacetal
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.08	ALOGPS
logP	4.61	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.56	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.05 m³·mol⁻¹	ChemAxon
Polarizability	50.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.865	30932474
DeepCCS	[M-H]-	206.47	30932474
DeepCCS	[M-2H]-	239.354	30932474
DeepCCS	[M+Na]+	214.778	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	217.8	32859911
AllCCS	[M+NH4]+	221.9	32859911
AllCCS	[M+Na]+	222.5	32859911
AllCCS	[M-H]-	218.2	32859911
AllCCS	[M+Na-2H]-	218.6	32859911
AllCCS	[M+HCOO]-	219.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one	COC1=CC=C(C=C1)C1(O)OC(=O)C(=C1CC1=CC(OC)=C(OC)C(OC)=C1)C1=CC2=C(OCO2)C=C1	5480.9	Standard polar	33892256
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one	COC1=CC=C(C=C1)C1(O)OC(=O)C(=C1CC1=CC(OC)=C(OC)C(OC)=C1)C1=CC2=C(OCO2)C=C1	3980.2	Standard non polar	33892256
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one	COC1=CC=C(C=C1)C1(O)OC(=O)C(=C1CC1=CC(OC)=C(OC)C(OC)=C1)C1=CC2=C(OCO2)C=C1	4035.1	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 - 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one 10V, Positive-QTOF	splash10-0a4s-0009670000-ff0450f1f10cf5aedcdf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one 20V, Positive-QTOF	splash10-053r-0529640000-7a0183115ab33f89de09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one 40V, Positive-QTOF	splash10-00b9-1617900000-70cf2ff5a1e4c42d1714	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one 10V, Negative-QTOF	splash10-0a4i-0000290000-d1ef7cf02af27bdf3d36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one 20V, Negative-QTOF	splash10-0a4i-2906840000-6f2cc0cc6c46869380c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one 40V, Negative-QTOF	splash10-016r-7729500000-5c2b9caccbb08e6a293b	2021-10-12	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8046521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9870830

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 3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one (HMDB0250220)

MOL for HMDB0250220 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one)

3D MOL for HMDB0250220 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one)

3D SDF for HMDB0250220 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one)

3D-SDF for HMDB0250220 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one)

PDB for HMDB0250220 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one)

3D PDB for HMDB0250220 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one)

SMILES for HMDB0250220 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one)

INCHI for HMDB0250220 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one)

Structure for HMDB0250220 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one)

3D Structure for HMDB0250220 (3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(3,4,5-trimethoxy-benzyl)-5H-furan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra