Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:36:05 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034700

Secondary Accession Numbers

HMDB34700

Metabolite Identification

Common Name

1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran

Description

1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan. 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1,2,4,8-tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran has been detected, but not quantified in, mushrooms. This could make 1,2,4,8-tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061308012D          

 37 40  0  0  0  0            999 V2000
    3.1956   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -2.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  2  0  0  0  0
 27 11  2  0  0  0  0
 28 12  2  0  0  0  0
 29 13  2  0  0  0  0
 30 14  2  0  0  0  0
 31 16  1  0  0  0  0
 32 18  1  0  0  0  0
 33 11  1  0  0  0  0
 33 20  1  0  0  0  0
 34 12  1  0  0  0  0
 34 23  1  0  0  0  0
 35 13  1  0  0  0  0
 35 24  1  0  0  0  0
 36 14  1  0  0  0  0
 36 25  1  0  0  0  0
 37 19  1  0  0  0  0
 37 26  1  0  0  0  0
M  END

HMDB0034700
     RDKit          3D
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
 57 60  0  0  0  0  0  0  0  0999 V2000
   -7.8370   -0.3829    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    0.2234    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    0.2562   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    0.7563    0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.3313    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    0.5437    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    1.0928    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.4553   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    3.2143   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    2.6771    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    3.4607    0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    2.6923   -0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    1.6218   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    1.4109   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    2.4431   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    3.2367   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    4.3298   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    3.0163    1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.1313   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -0.1668   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   -0.3882   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -0.6671   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -0.7352   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -1.0140   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -0.5147    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.2371    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.8954   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -2.1641    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -3.0777   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -4.4197   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -2.7160   -2.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.7147    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -1.7850    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -2.1843    1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -3.3157    2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -1.5340    2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.5667    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6590   -1.3726    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4982   -0.5760   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3964    0.2248    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.5056    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    4.2671   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    4.4522    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    4.6378    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    3.9553   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    5.2462   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -0.3341   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -0.8393   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983   -2.0043   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -0.5747    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0662    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -4.3019   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -4.9320   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -4.9623   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -3.7849    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -4.1071    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.9696    3.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  2  0
 10  5  1  0
 37 13  1  0
 37  7  1  0
 26 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  9 42  1  0
 11 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
 35 55  1  0
 35 56  1  0
 35 57  1  0
M  END


  Mrv0541 05061308012D          

 37 40  0  0  0  0            999 V2000
    3.1956   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -2.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  2  0  0  0  0
 27 11  2  0  0  0  0
 28 12  2  0  0  0  0
 29 13  2  0  0  0  0
 30 14  2  0  0  0  0
 31 16  1  0  0  0  0
 32 18  1  0  0  0  0
 33 11  1  0  0  0  0
 33 20  1  0  0  0  0
 34 12  1  0  0  0  0
 34 23  1  0  0  0  0
 35 13  1  0  0  0  0
 35 24  1  0  0  0  0
 36 14  1  0  0  0  0
 36 25  1  0  0  0  0
 37 19  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034700

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=C(O)C=C2OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H20O11/c1-11(27)33-20-9-17-19(10-18(20)32)37-26-22(17)25(36-14(4)30)23(34-12(2)28)21(24(26)35-13(3)29)15-5-7-16(31)8-6-15/h5-10,31-32H,1-4H3

> <INCHI_KEY>
OKTVZZFJYXWBMZ-UHFFFAOYSA-N

> <FORMULA>
C26H20O11

> <MOLECULAR_WEIGHT>
508.4304

> <EXACT_MASS>
508.100561482

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01086429817411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,12,13-tris(acetyloxy)-5-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.2703857129999996

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.78056541886951

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.162884722969098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7272660818514196

> <JCHEM_POLAR_SURFACE_AREA>
158.8

> <JCHEM_REFRACTIVITY>
124.85439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,12,13-tris(acetyloxy)-5-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034700
     RDKit          3D
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
 57 60  0  0  0  0  0  0  0  0999 V2000
   -7.8370   -0.3829    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    0.2234    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    0.2562   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    0.7563    0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.3313    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    0.5437    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    1.0928    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.4553   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    3.2143   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    2.6771    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    3.4607    0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    2.6923   -0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    1.6218   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    1.4109   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    2.4431   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    3.2367   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    4.3298   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    3.0163    1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.1313   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -0.1668   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   -0.3882   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -0.6671   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -0.7352   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -1.0140   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -0.5147    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.2371    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.8954   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -2.1641    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -3.0777   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -4.4197   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -2.7160   -2.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.7147    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -1.7850    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -2.1843    1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -3.3157    2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -1.5340    2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.5667    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6590   -1.3726    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4982   -0.5760   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3964    0.2248    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.5056    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    4.2671   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    4.4522    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    4.6378    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    3.9553   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    5.2462   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -0.3341   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -0.8393   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983   -2.0043   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -0.5747    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0662    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -4.3019   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -4.9320   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -4.9623   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -3.7849    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -4.1071    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.9696    3.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  2  0
 10  5  1  0
 37 13  1  0
 37  7  1  0
 26 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  9 42  1  0
 11 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
 35 55  1  0
 35 56  1  0
 35 57  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       5.965  -3.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.282  -4.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.919   4.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.268  -3.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.155   2.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.709   0.266   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.661   3.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.216   0.586   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.471  -2.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.251  -2.983   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.412   4.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.792  -2.479   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.679   1.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.692   2.051   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.502  -4.128   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.255  -3.304   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.937   6.308   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.822  -1.335   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.198   2.371   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.899   1.410   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.947  -1.519   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.727  -1.519   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.285  -2.159   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.610   2.820   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5    7   15                                                       
CONECT    6    8   15                                                       
CONECT    7    5   16                                                       
CONECT    8    6   16                                                       
CONECT    9   17   20                                                       
CONECT   10   18   19                                                       
CONECT   11    1   27   33                                                  
CONECT   12    2   28   34                                                  
CONECT   13    3   29   35                                                  
CONECT   14    4   30   36                                                  
CONECT   15    5    6   21                                                  
CONECT   16    7    8   31                                                  
CONECT   17    9   19   22                                                  
CONECT   18   10   20   32                                                  
CONECT   19   10   17   37                                                  
CONECT   20    9   18   33                                                  
CONECT   21   15   23   24                                                  
CONECT   22   17   25   26                                                  
CONECT   23   21   25   34                                                  
CONECT   24   21   26   35                                                  
CONECT   25   22   23   36                                                  
CONECT   26   22   24   37                                                  
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   16                                                            
CONECT   32   18                                                            
CONECT   33   11   20                                                       
CONECT   34   12   23                                                       
CONECT   35   13   24                                                       
CONECT   36   14   25                                                       
CONECT   37   19   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0034700
HETATM    1  C1  UNL     1      -7.837  -0.383   0.479  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.559   0.223   0.072  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.263   0.256  -1.140  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.676   0.756   0.983  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.470   1.331   0.620  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.314   0.544   0.544  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.097   1.093   0.184  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.026   2.455  -0.108  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.183   3.214  -0.025  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.398   2.677   0.332  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.562   3.461   0.410  1.00  0.00           O  
HETATM   12  O4  UNL     1      -0.781   2.692  -0.410  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.035   1.622  -0.345  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.327   1.411  -0.581  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.161   2.443  -0.961  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.862   3.237  -0.071  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.742   4.330  -0.511  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.741   3.016   1.161  1.00  0.00           O  
HETATM   19  C13 UNL     1       1.840   0.131  -0.425  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.249  -0.167  -0.651  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.795  -0.388  -1.897  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.129  -0.667  -2.092  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.984  -0.735  -1.013  1.00  0.00           C  
HETATM   24  O7  UNL     1       7.345  -1.014  -1.149  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.456  -0.515   0.263  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.116  -0.237   0.431  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.995  -0.895  -0.043  1.00  0.00           C  
HETATM   28  O8  UNL     1       1.531  -2.164   0.106  1.00  0.00           O  
HETATM   29  C21 UNL     1       1.591  -3.078  -0.941  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.180  -4.420  -0.705  1.00  0.00           C  
HETATM   31  O9  UNL     1       1.137  -2.716  -2.053  1.00  0.00           O  
HETATM   32  C23 UNL     1      -0.350  -0.715   0.195  1.00  0.00           C  
HETATM   33  O10 UNL     1      -1.140  -1.785   0.574  1.00  0.00           O  
HETATM   34  C24 UNL     1      -1.303  -2.184   1.894  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.135  -3.316   2.331  1.00  0.00           C  
HETATM   36  O11 UNL     1      -0.696  -1.534   2.795  1.00  0.00           O  
HETATM   37  C26 UNL     1      -0.841   0.567   0.035  1.00  0.00           C  
HETATM   38  H1  UNL     1      -7.659  -1.373   0.986  1.00  0.00           H  
HETATM   39  H2  UNL     1      -8.498  -0.576  -0.370  1.00  0.00           H  
HETATM   40  H3  UNL     1      -8.396   0.225   1.219  1.00  0.00           H  
HETATM   41  H4  UNL     1      -3.364  -0.506   0.767  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.120   4.267  -0.252  1.00  0.00           H  
HETATM   43  H6  UNL     1      -5.497   4.452   0.195  1.00  0.00           H  
HETATM   44  H7  UNL     1       4.423   4.638   0.310  1.00  0.00           H  
HETATM   45  H8  UNL     1       4.404   3.955  -1.324  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.183   5.246  -0.799  1.00  0.00           H  
HETATM   47  H10 UNL     1       3.114  -0.334  -2.751  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.559  -0.839  -3.069  1.00  0.00           H  
HETATM   49  H12 UNL     1       7.598  -2.004  -1.108  1.00  0.00           H  
HETATM   50  H13 UNL     1       6.150  -0.575   1.097  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.716  -0.066   1.424  1.00  0.00           H  
HETATM   52  H15 UNL     1       3.164  -4.302  -0.231  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.323  -4.932  -1.674  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.519  -4.962  -0.014  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.689  -3.785   1.487  1.00  0.00           H  
HETATM   56  H19 UNL     1      -1.520  -4.107   2.776  1.00  0.00           H  
HETATM   57  H20 UNL     1      -2.928  -2.970   3.044  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   41
CONECT    7    8    8   37
CONECT    8    9   12
CONECT    9   10   10   42
CONECT   10   11
CONECT   11   43
CONECT   12   13
CONECT   13   14   14   37
CONECT   14   15   19
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   44   45   46
CONECT   19   20   27   27
CONECT   20   21   21   26
CONECT   21   22   47
CONECT   22   23   23   48
CONECT   23   24   25
CONECT   24   49
CONECT   25   26   26   50
CONECT   26   51
CONECT   27   28   32
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   52   53   54
CONECT   32   33   37   37
CONECT   33   34
CONECT   34   35   36   36
CONECT   35   55   56   57
END

HMDB0034700
     RDKit          3D
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
 57 60  0  0  0  0  0  0  0  0999 V2000
   -7.8370   -0.3829    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5587    0.2234    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632    0.2562   -1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    0.7563    0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4695    1.3313    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    0.5437    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    1.0928    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    2.4553   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    3.2143   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    2.6771    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5620    3.4607    0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    2.6923   -0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    1.6218   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    1.4109   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    2.4431   -0.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    3.2367   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    4.3298   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    3.0163    1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    0.1313   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -0.1668   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   -0.3882   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1288   -0.6671   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   -0.7352   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454   -1.0140   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -0.5147    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.2371    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950   -0.8954   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -2.1641    0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -3.0777   -0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -4.4197   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371   -2.7160   -2.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -0.7147    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -1.7850    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -2.1843    1.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -3.3157    2.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -1.5340    2.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    0.5667    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6590   -1.3726    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4982   -0.5760   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3964    0.2248    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.5056    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    4.2671   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    4.4522    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    4.6378    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044    3.9553   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    5.2462   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -0.3341   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -0.8393   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5983   -2.0043   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -0.5747    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0662    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -4.3019   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -4.9320   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -4.9623   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -3.7849    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -4.1071    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -2.9696    3.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  2  0
 10  5  1  0
 37 13  1  0
 37  7  1  0
 26 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  9 42  1  0
 11 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 21 47  1  0
 22 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
 35 55  1  0
 35 56  1  0
 35 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10,12,13-Tris(acetyloxy)-5-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetic acid	Generator

Chemical Formula

C₂₆H₂₀O₁₁

Average Molecular Weight

508.4304

Monoisotopic Molecular Weight

508.100561482

IUPAC Name

10,12,13-tris(acetyloxy)-5-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate

Traditional Name

10,12,13-tris(acetyloxy)-5-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate

CAS Registry Number

112209-54-8

SMILES

CC(=O)OC1=C(O)C=C2OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C3C2=C1

InChI Identifier

InChI=1S/C26H20O11/c1-11(27)33-20-9-17-19(10-18(20)32)37-26-22(17)25(36-14(4)30)23(34-12(2)28)21(24(26)35-13(3)29)15-5-7-16(31)8-6-15/h5-10,31-32H,1-4H3

InChI Key

OKTVZZFJYXWBMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Phenylbenzofurans

Direct Parent

Phenylbenzofurans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034700)

Cellular substructure

Membrane (HMDB: HMDB0034700)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034700)

Source

Exogenous

Food

Food (HMDB: HMDB0034700)

Plant (HMDB: HMDB0034700)

Not Available

Nutrient (HMDB: HMDB0034700)

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
Water Solubility	0.043 g/L	ALOGPS
logP	4.1	ALOGPS
logP	3.27	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.16	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	124.85 m³·mol⁻¹	ChemAxon
Polarizability	50.01 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	217.019	31661259
DarkChem	[M-H]-	212.496	31661259
DeepCCS	[M+H]+	209.632	30932474
DeepCCS	[M-H]-	207.237	30932474
DeepCCS	[M-2H]-	240.121	30932474
DeepCCS	[M+Na]+	215.545	30932474
AllCCS	[M+H]+	217.2	32859911
AllCCS	[M+H-H2O]+	215.1	32859911
AllCCS	[M+NH4]+	219.1	32859911
AllCCS	[M+Na]+	219.6	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	217.4	32859911
AllCCS	[M+HCOO]-	218.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran	CC(=O)OC1=C(O)C=C2OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C3C2=C1	5554.2	Standard polar	33892256
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran	CC(=O)OC1=C(O)C=C2OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C3C2=C1	3713.1	Standard non polar	33892256
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran	CC(=O)OC1=C(O)C=C2OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C3C2=C1	3947.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TMS,isomer #1	CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C)OC1=C(OC(C)=O)C(C3=CC=C(O)C=C3)=C(OC(C)=O)C(OC(C)=O)=C12	3776.1	Semi standard non polar	33892256
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TMS,isomer #2	CC(=O)OC1=CC2=C(C=C1O)OC1=C(OC(C)=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)=C(OC(C)=O)C(OC(C)=O)=C12	3854.8	Semi standard non polar	33892256
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,2TMS,isomer #1	CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C)OC1=C(OC(C)=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)=C(OC(C)=O)C(OC(C)=O)=C12	3867.3	Semi standard non polar	33892256
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TBDMS,isomer #1	CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC1=C(OC(C)=O)C(C3=CC=C(O)C=C3)=C(OC(C)=O)C(OC(C)=O)=C12	3958.3	Semi standard non polar	33892256
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TBDMS,isomer #2	CC(=O)OC1=CC2=C(C=C1O)OC1=C(OC(C)=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(OC(C)=O)C(OC(C)=O)=C12	4026.3	Semi standard non polar	33892256
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,2TBDMS,isomer #1	CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC1=C(OC(C)=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C(OC(C)=O)C(OC(C)=O)=C12	4221.5	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 - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1000900000-015dc3541ed12e027fca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran GC-MS (2 TMS) - 70eV, Positive	splash10-00kb-2000093000-51db34fdaee09da6692f	2017-10-06	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 - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Positive-QTOF	splash10-0aos-0000910000-fa09dcd888c8fe28a6c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Positive-QTOF	splash10-05ot-0000900000-db5461c9ee8a31d7498e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Positive-QTOF	splash10-0a4i-0000900000-007060d356df90bf8a95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Negative-QTOF	splash10-066r-1000920000-fd0e3c5c8e24dcf525bc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Negative-QTOF	splash10-0aor-1000900000-44b86bfa6a5bfaa7093a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Negative-QTOF	splash10-05fr-3000900000-e5dd5e5bf9b2cddc0d4b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Positive-QTOF	splash10-01di-0000910000-bc02873a2348dd6344d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Positive-QTOF	splash10-00b9-0000900000-c4bdeded88f4279fa7e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Positive-QTOF	splash10-0ab9-0000900000-ac57f58a028fed2a1444	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Negative-QTOF	splash10-0aor-0000940000-9bd220fe238d2057894c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Negative-QTOF	splash10-00xr-0000900000-f515bdaa84f4e86074ea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Negative-QTOF	splash10-05fr-1000900000-01f7e0ffd88ea56ff6cb	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB013233

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13889540

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

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

Showing metabocard for 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran (HMDB0034700)

MOL for HMDB0034700 (1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

3D MOL for HMDB0034700 (1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

3D SDF for HMDB0034700 (1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

3D-SDF for HMDB0034700 (1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

PDB for HMDB0034700 (1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

3D PDB for HMDB0034700 (1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

SMILES for HMDB0034700 (1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

INCHI for HMDB0034700 (1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

Structure for HMDB0034700 (1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

3D Structure for HMDB0034700 (1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra