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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:36:09 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034701

Secondary Accession Numbers

HMDB34701

Metabolite Identification

Common Name

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

Description

1,2,4,7-Tetraacetoxy-8-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. 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 1,2,4,7-tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran.

Structure

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

  Mrv0541 05061308012D          

 37 40  0  0  0  0            999 V2000
    4.4703    2.1533    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
    5.0223    1.5402    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
    3.7054   -0.2006    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
    3.9604    0.5840    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
    5.8293    1.7117    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
    4.2575   -0.8137    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
   -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  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
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 22 17  1  0  0  0  0
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 25 23  1  0  0  0  0
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 30 14  2  0  0  0  0
 31 16  1  0  0  0  0
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 34 12  1  0  0  0  0
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 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

HMDB0034701
     RDKit          3D
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.5781    1.0355    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.8728    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376    1.3819   -0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    0.1670    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    0.0182    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.9154    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    0.7690    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    1.4555    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    0.8896    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    1.2203    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    2.3631    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    3.6026    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    4.7872    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    3.7026   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.4477    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.8230    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    0.5543    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    0.9174    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    1.5813    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    1.9748    0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    1.8779   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    1.4899   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.6891   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -1.5279   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.5119   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -3.3813   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -2.6968    0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.0086   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -2.1515   -1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -3.4088   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -4.6375   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -3.4900    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.2486    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.3190    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -1.2463   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -1.0493    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304   -1.9552   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9907    1.9107    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744    0.1554    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7843    1.1257    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    1.7688    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    4.7500    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    5.7329    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    4.8165    2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    0.0318    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649    0.6918    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4882    2.9040    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    2.4019   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    1.7383   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -2.9315   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -3.5303   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623   -4.3604   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -5.5101   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -4.6416   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -4.7327   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -2.0794   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.7669   -0.9844 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
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  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  5  1  0
 34  7  2  0
 33  9  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 18 46  1  0
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 21 48  1  0
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 26 50  1  0
 26 51  1  0
 26 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 35 56  1  0
 37 57  1  0
M  END

  Mrv0541 05061308012D          

 37 40  0  0  0  0            999 V2000
    4.4703    2.1533    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
    5.0223    1.5402    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
    3.7054   -0.2006    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
    3.9604    0.5840    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
    5.8293    1.7117    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
    4.2575   -0.8137    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
   -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
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 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16  7  2  0  0  0  0
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 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
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 25 23  1  0  0  0  0
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 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>
HMDB0034701

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=C(O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1

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

> <INCHI_KEY>
AXELIAYKPOXUSU-UHFFFAOYSA-N

> <FORMULA>
C26H20O11

> <MOLECULAR_WEIGHT>
508.4304

> <EXACT_MASS>
508.100561482

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.77232480401132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.2703857129999996

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.981980528644163

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26431801861928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.881938026426402

> <JCHEM_POLAR_SURFACE_AREA>
158.8

> <JCHEM_REFRACTIVITY>
124.85439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034701
     RDKit          3D
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.5781    1.0355    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.8728    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376    1.3819   -0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    0.1670    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    0.0182    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.9154    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    0.7690    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    1.4555    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    0.8896    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    1.2203    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    2.3631    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    3.6026    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    4.7872    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    3.7026   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.4477    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.8230    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    0.5543    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    0.9174    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    1.5813    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    1.9748    0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    1.8779   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    1.4899   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.6891   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -1.5279   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.5119   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -3.3813   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -2.6968    0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.0086   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -2.1515   -1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -3.4088   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -4.6375   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -3.4900    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.2486    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.3190    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -1.2463   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -1.0493    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304   -1.9552   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9907    1.9107    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744    0.1554    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7843    1.1257    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    1.7688    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    4.7500    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    5.7329    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    4.8165    2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    0.0318    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649    0.6918    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4882    2.9040    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    2.4019   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    1.7383   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -2.9315   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -3.5303   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623   -4.3604   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -5.5101   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -4.6416   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -4.7327   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -2.0794   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.7669   -0.9844 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  5  1  0
 34  7  2  0
 33  9  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 35 56  1  0
 37 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       8.345   4.019   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       9.375   2.875   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       6.917  -0.374   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       7.393   1.090   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      10.881   3.195   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       7.947  -1.519   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.899   1.410   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   18                                                       
CONECT   10   19   20                                                       
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    9   20   32                                                  
CONECT   19   10   17   37                                                  
CONECT   20   10   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    HMDB0034701
HETATM    1  C1  UNL     1       8.578   1.035   0.555  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.127   0.873   0.244  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.638   1.382  -0.796  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.269   0.167   1.070  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.910   0.018   0.773  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.963   0.915   1.211  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.602   0.769   0.916  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.537   1.455   1.200  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.465   0.890   0.677  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.884   1.220   0.688  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.305   2.363   1.361  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.388   3.603   0.752  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.843   4.787   1.515  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.071   3.703  -0.456  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.833   0.448   0.050  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.241   0.823   0.080  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.084   0.554   1.132  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.411   0.917   1.144  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.922   1.581   0.054  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.258   1.975   0.008  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.113   1.878  -1.037  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.784   1.490  -0.999  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.439  -0.689  -0.622  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.305  -1.528  -1.293  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.079  -2.512  -0.751  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.993  -3.381  -1.554  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.019  -2.697   0.492  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.078  -1.009  -0.625  1.00  0.00           C  
HETATM   29  O9  UNL     1       0.328  -2.152  -1.298  1.00  0.00           O  
HETATM   30  C21 UNL     1       0.326  -3.409  -0.664  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.753  -4.638  -1.369  1.00  0.00           C  
HETATM   32  O10 UNL     1      -0.046  -3.490   0.528  1.00  0.00           O  
HETATM   33  C23 UNL     1       0.874  -0.249   0.005  1.00  0.00           C  
HETATM   34  C24 UNL     1       2.243  -0.319   0.162  1.00  0.00           C  
HETATM   35  C25 UNL     1       3.145  -1.246  -0.302  1.00  0.00           C  
HETATM   36  C26 UNL     1       4.473  -1.049   0.021  1.00  0.00           C  
HETATM   37  O11 UNL     1       5.430  -1.955  -0.422  1.00  0.00           O  
HETATM   38  H1  UNL     1       8.991   1.911   0.003  1.00  0.00           H  
HETATM   39  H2  UNL     1       9.174   0.155   0.190  1.00  0.00           H  
HETATM   40  H3  UNL     1       8.784   1.126   1.624  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.258   1.769   1.804  1.00  0.00           H  
HETATM   42  H5  UNL     1      -2.925   4.750   1.755  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.608   5.733   0.995  1.00  0.00           H  
HETATM   44  H7  UNL     1      -1.320   4.816   2.500  1.00  0.00           H  
HETATM   45  H8  UNL     1      -3.694   0.032   1.997  1.00  0.00           H  
HETATM   46  H9  UNL     1      -6.065   0.692   1.998  1.00  0.00           H  
HETATM   47  H10 UNL     1      -7.488   2.904   0.373  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.538   2.402  -1.883  1.00  0.00           H  
HETATM   49  H12 UNL     1      -3.188   1.738  -1.866  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.096  -2.932  -2.582  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.958  -3.530  -1.067  1.00  0.00           H  
HETATM   52  H15 UNL     1      -3.462  -4.360  -1.742  1.00  0.00           H  
HETATM   53  H16 UNL     1       0.348  -5.510  -0.822  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.376  -4.642  -2.429  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.863  -4.733  -1.420  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.816  -2.079  -0.895  1.00  0.00           H  
HETATM   57  H20 UNL     1       5.163  -2.767  -0.984  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   36
CONECT    6    7   41
CONECT    7    8   34   34
CONECT    8    9
CONECT    9   10   10   33
CONECT   10   11   15
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   42   43   44
CONECT   15   16   23   23
CONECT   16   17   17   22
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   21
CONECT   20   47
CONECT   21   22   22   48
CONECT   22   49
CONECT   23   24   28
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   50   51   52
CONECT   28   29   33   33
CONECT   29   30
CONECT   30   31   32   32
CONECT   31   53   54   55
CONECT   33   34
CONECT   34   35
CONECT   35   36   36   56
CONECT   36   37
CONECT   37   57
END

HMDB0034701
     RDKit          3D
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
 57 60  0  0  0  0  0  0  0  0999 V2000
    8.5781    1.0355    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.8728    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376    1.3819   -0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689    0.1670    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    0.0182    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.9154    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023    0.7690    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    1.4555    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    0.8896    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    1.2203    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    2.3631    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    3.6026    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    4.7872    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    3.7026   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.4477    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.8230    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    0.5543    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    0.9174    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    1.5813    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    1.9748    0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    1.8779   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840    1.4899   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.6891   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -1.5279   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788   -2.5119   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -3.3813   -1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -2.6968    0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.0086   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -2.1515   -1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -3.4088   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -4.6375   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -3.4900    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.2486    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.3190    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453   -1.2463   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -1.0493    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304   -1.9552   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9907    1.9107    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744    0.1554    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7843    1.1257    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583    1.7688    1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    4.7500    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    5.7329    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    4.8165    2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    0.0318    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649    0.6918    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4882    2.9040    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    2.4019   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    1.7383   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -2.9315   -2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -3.5303   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623   -4.3604   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -5.5101   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -4.6416   -2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -4.7327   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -2.0794   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.7669   -0.9844 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  5  1  0
 34  7  2  0
 33  9  1  0
 22 16  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 31 53  1  0
 31 54  1  0
 31 55  1  0
 35 56  1  0
 37 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₆H₂₀O₁₁

Average Molecular Weight

508.4304

Monoisotopic Molecular Weight

508.100561482

IUPAC Name

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

Traditional Name

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

CAS Registry Number

112209-52-6

SMILES

CC(=O)OC1=C(O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1

InChI Identifier

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

InChI Key

AXELIAYKPOXUSU-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

Substituents

Phenylbenzofuran
Dibenzofuran
Tetracarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034701)
Cell membrane (HMDB: HMDB0034701)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034701)

Source

Exogenous

Exogenous (HMDB: HMDB0034701)

Food

Food (HMDB: HMDB0034701)

Plant (HMDB: HMDB0034701)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034701)

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	4.11	ALOGPS
logP	3.27	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-3.9	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	50.77 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]+	216.519	31661259
DarkChem	[M-H]-	211.769	31661259
DeepCCS	[M-2H]-	245.839	30932474
DeepCCS	[M+Na]+	221.235	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
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran	CC(=O)OC1=C(O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1	5548.7	Standard polar	33892256
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran	CC(=O)OC1=C(O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1	3704.1	Standard non polar	33892256
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran	CC(=O)OC1=C(O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1	3942.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TMS,isomer #1	CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O)C=C3)C(OC(C)=O)=C1O2	3789.1	Semi standard non polar	33892256
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TMS,isomer #2	CC(=O)OC1=CC2=C(C=C1O)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(OC(C)=O)=C1O2	3844.9	Semi standard non polar	33892256
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,2TMS,isomer #1	CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O[Si](C)(C)C)C=C3)C(OC(C)=O)=C1O2	3872.7	Semi standard non polar	33892256
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TBDMS,isomer #1	CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O)C=C3)C(OC(C)=O)=C1O2	3969.2	Semi standard non polar	33892256
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,1TBDMS,isomer #2	CC(=O)OC1=CC2=C(C=C1O)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC(C)=O)=C1O2	4026.2	Semi standard non polar	33892256
1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran,2TBDMS,isomer #1	CC(=O)OC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1=C(OC(C)=O)C(OC(C)=O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(OC(C)=O)=C1O2	4221.3	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 - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1000900000-af3bddf65483ea8e5043	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran GC-MS (2 TMS) - 70eV, Positive	splash10-00kb-2000093000-ce75c54452c2d7e36c91	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 - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Positive-QTOF	splash10-066r-0000930000-8612ace1fafbec95d221	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Positive-QTOF	splash10-016r-0000900000-2d23381ffb59b71853f7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Positive-QTOF	splash10-00di-0000900000-33b3f395da228d81cce9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Negative-QTOF	splash10-014i-0000930000-b598c5aa61b4b5771d37	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Negative-QTOF	splash10-066r-0000900000-8d49f465d17365f96f1d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Negative-QTOF	splash10-00di-2000900000-34ba2f731784d306e6d0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Negative-QTOF	splash10-066r-0000920000-84f425fa0104e45ed459	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Negative-QTOF	splash10-00di-0000900000-7dfdf77363091e3f69e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Negative-QTOF	splash10-00di-1000900000-2b11dcf2464d885aa887	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 10V, Positive-QTOF	splash10-01di-0000910000-0fb8135d3f94b95a7bb3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 20V, Positive-QTOF	splash10-00fr-0000900000-311dee524abc1929d041	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran 40V, Positive-QTOF	splash10-05fr-0000900000-e429c533571042322488	2021-09-22	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

FDB013234

KNApSAcK ID

Not Available

Chemspider ID

30777062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751612

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 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran (HMDB0034701)

MOL for HMDB0034701 (1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

3D MOL for HMDB0034701 (1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

3D SDF for HMDB0034701 (1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

3D-SDF for HMDB0034701 (1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

PDB for HMDB0034701 (1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

3D PDB for HMDB0034701 (1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

SMILES for HMDB0034701 (1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

INCHI for HMDB0034701 (1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

Structure for HMDB0034701 (1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

3D Structure for HMDB0034701 (1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra