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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:31:41 UTC

Update Date

2022-03-07 02:56:25 UTC

HMDB ID

HMDB0039973

Secondary Accession Numbers

HMDB39973

Metabolite Identification

Common Name

4',4''-Dihydroxyanigorootin

Description

4',4''-Dihydroxyanigorootin belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton. 4',4''-Dihydroxyanigorootin has been detected, but not quantified in, fruits. This could make 4',4''-dihydroxyanigorootin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4',4''-Dihydroxyanigorootin.

Structure

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


  Mrv0541 02241211292D          

 46 55  0  0  0  0            999 V2000
   -2.4944   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0633    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0756   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3678    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
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 23 28  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  2  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  2  0  0  0  0
M  END

HMDB0039973
     RDKit          3D
4',4''-Dihydroxyanigorootin
 68 77  0  0  0  0  0  0  0  0999 V2000
    3.6851   -1.3319    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.5988    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    0.6556   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    0.9305   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 64  1  0
 35 65  1  0
 36 66  1  0
 42 67  1  0
 46 68  1  0
M  END


  Mrv0541 02241211292D          

 46 55  0  0  0  0            999 V2000
   -2.4944   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6431   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    0.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621    0.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621   -0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 13 35  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 38  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 45  1  0  0  0  0
 33 34  2  0  0  0  0
 39 40  2  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039973

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H

> <INCHI_KEY>
MQHLUOTXEDJGPU-UHFFFAOYSA-N

> <FORMULA>
C38H22O8

> <MOLECULAR_WEIGHT>
606.5765

> <EXACT_MASS>
606.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
63.3898718206316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
6.392456671333333

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.314852166609377

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.861609652031893

> <JCHEM_PKA_STRONGEST_BASIC>
-4.749074301056624

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
167.10840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039973
     RDKit          3D
4',4''-Dihydroxyanigorootin
 68 77  0  0  0  0  0  0  0  0999 V2000
    3.6851   -1.3319    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.5988    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    0.6556   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    0.9305   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -0.0035    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964   -1.2384   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676   -2.1104    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -1.7471    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670   -2.6406    1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902   -0.5114    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    0.3466    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    2.1956   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    3.0811   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    2.7818   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    3.7340   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    3.3797   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    2.1478   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    1.2309   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.5447   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.0995   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    0.1032    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -1.2048    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -2.1350    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -3.3612    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -3.6776    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -2.7715    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -3.0609    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -2.1976    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -0.9695    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -0.0100    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744   -0.3881   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892    0.4647   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8201    1.7266   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8374    2.5775   -1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068    2.1161    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928    1.2534    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -0.6286    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -1.5410    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    0.5820   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.2534   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.1026    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    2.1279    0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.7519   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -1.7565    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.1124   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -2.1193   -0.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.5266   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165   -3.0742   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899   -2.6020    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2308   -0.2409    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626    1.3212    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    2.4135   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    4.0581   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    4.6674   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    4.0915   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -0.4424   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.4794    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -4.0868    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -4.6125    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -4.0367    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2148   -2.4197    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5698   -1.3881   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3858    0.1251   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7176    2.5193   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9972    3.1112    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756    1.5695    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    2.0178    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -1.8166   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 23 44  1  0
 44 45  1  0
 45 46  1  0
 45  2  1  0
 19  3  2  0
 45 20  1  0
 11  5  1  0
 19 14  1  0
 41 21  1  0
 43 17  1  0
 38 22  1  0
 38 26  1  0
 36 30  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 20 56  1  0
 21 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 42 67  1  0
 46 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.656  -2.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.656  -4.221   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.319  -4.994   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.985  -4.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.985  -2.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.319  -1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.648  -4.994   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.687  -4.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.687  -2.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.648  -1.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.648  -0.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.985   0.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.319  -0.367   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.008  -1.905   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.008  -0.367   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.687   0.401   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.687   1.933   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.648   2.698   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.985   1.933   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.335   0.401   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.335   1.933   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.008   2.698   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.008   4.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.687   4.994   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.648   4.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.651   2.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.651   4.231   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.335   4.994   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.993  -1.905   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.993  -0.367   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.325   0.418   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.667  -0.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.667  -1.905   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.325  -2.675   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.656   0.418   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.985  -1.145   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.008   1.179   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.674  -0.367   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.990   1.933   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.990   0.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.670   0.385   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.670   1.933   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.335   2.698   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -10.009   0.401   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.009  -0.387   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   13                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   19   36                                             
CONECT   13    6   12   35                                                  
CONECT   14    9   15                                                       
CONECT   15   14   16   20   37                                             
CONECT   16   11   15   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   25                                                  
CONECT   19   12   18                                                       
CONECT   20   15   21   38                                                  
CONECT   21   20   22   26                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   18   24                                                       
CONECT   26   21   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27                                                       
CONECT   29    1   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   29   33                                                       
CONECT   35   13                                                            
CONECT   36   12                                                            
CONECT   37   15                                                            
CONECT   38   20                                                            
CONECT   39   26   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   39   43                                                       
CONECT   45   32                                                            
CONECT   46   42                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  110    0
END

COMPND    HMDB0039973
HETATM    1  O1  UNL     1       3.685  -1.332   0.839  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.924  -0.599   0.158  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.421   0.656  -0.365  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.764   0.931  -0.327  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.787  -0.004   0.120  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.996  -1.238  -0.443  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.968  -2.110   0.004  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.783  -1.747   1.068  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.767  -2.641   1.515  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.590  -0.511   1.647  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.605   0.347   1.178  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.143   2.196  -0.810  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.216   3.081  -1.285  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.867   2.782  -1.316  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.949   3.734  -1.774  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.623   3.380  -1.735  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.204   2.148  -1.271  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.132   1.231  -0.833  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.472   1.545  -0.849  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.576  -0.100  -0.476  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.570   0.103   0.474  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.122  -1.205   0.871  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.177  -2.135   1.303  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.561  -3.361   1.808  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.899  -3.678   1.886  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.856  -2.771   1.458  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.192  -3.061   1.514  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.168  -2.198   1.093  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.731  -0.969   0.585  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.750  -0.010   0.176  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.674  -0.388  -0.783  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.689   0.465  -1.189  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.820   1.727  -0.652  1.00  0.00           C  
HETATM   34  O3  UNL     1      -8.837   2.578  -1.061  1.00  0.00           O  
HETATM   35  C32 UNL     1      -6.907   2.116   0.304  1.00  0.00           C  
HETATM   36  C33 UNL     1      -5.893   1.253   0.704  1.00  0.00           C  
HETATM   37  C34 UNL     1      -3.394  -0.629   0.505  1.00  0.00           C  
HETATM   38  C35 UNL     1      -2.453  -1.541   0.952  1.00  0.00           C  
HETATM   39  C36 UNL     1      -2.932   0.582  -0.118  1.00  0.00           C  
HETATM   40  O4  UNL     1      -3.726   1.253  -0.821  1.00  0.00           O  
HETATM   41  C37 UNL     1      -1.563   1.103   0.008  1.00  0.00           C  
HETATM   42  O5  UNL     1      -1.647   2.128   0.979  1.00  0.00           O  
HETATM   43  O6  UNL     1      -1.135   1.752  -1.207  1.00  0.00           O  
HETATM   44  O7  UNL     1       1.160  -1.756   1.189  1.00  0.00           O  
HETATM   45  C38 UNL     1       1.551  -1.112  -0.040  1.00  0.00           C  
HETATM   46  O8  UNL     1       1.653  -2.119  -0.997  1.00  0.00           O  
HETATM   47  H1  UNL     1       5.371  -1.527  -1.276  1.00  0.00           H  
HETATM   48  H2  UNL     1       7.116  -3.074  -0.449  1.00  0.00           H  
HETATM   49  H3  UNL     1       9.690  -2.602   1.110  1.00  0.00           H  
HETATM   50  H4  UNL     1       8.231  -0.241   2.474  1.00  0.00           H  
HETATM   51  H5  UNL     1       6.463   1.321   1.644  1.00  0.00           H  
HETATM   52  H6  UNL     1       6.199   2.414  -0.780  1.00  0.00           H  
HETATM   53  H7  UNL     1       4.513   4.058  -1.656  1.00  0.00           H  
HETATM   54  H8  UNL     1       2.321   4.667  -2.122  1.00  0.00           H  
HETATM   55  H9  UNL     1      -0.137   4.092  -2.083  1.00  0.00           H  
HETATM   56  H10 UNL     1       0.076  -0.442  -1.443  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.058   0.479   1.434  1.00  0.00           H  
HETATM   58  H12 UNL     1       0.155  -4.087   2.147  1.00  0.00           H  
HETATM   59  H13 UNL     1      -2.248  -4.612   2.270  1.00  0.00           H  
HETATM   60  H14 UNL     1      -4.487  -4.037   1.918  1.00  0.00           H  
HETATM   61  H15 UNL     1      -6.215  -2.420   1.136  1.00  0.00           H  
HETATM   62  H16 UNL     1      -6.570  -1.388  -1.208  1.00  0.00           H  
HETATM   63  H17 UNL     1      -8.386   0.125  -1.940  1.00  0.00           H  
HETATM   64  H18 UNL     1      -9.718   2.519  -0.536  1.00  0.00           H  
HETATM   65  H19 UNL     1      -6.997   3.111   0.738  1.00  0.00           H  
HETATM   66  H20 UNL     1      -5.176   1.570   1.467  1.00  0.00           H  
HETATM   67  H21 UNL     1      -2.405   2.018   1.575  1.00  0.00           H  
HETATM   68  H22 UNL     1       2.117  -1.817  -1.805  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4   19   19
CONECT    4    5   12   12
CONECT    5    6    6   11
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9   10
CONECT    9   49
CONECT   10   11   11   50
CONECT   11   51
CONECT   12   13   52
CONECT   13   14   14   53
CONECT   14   15   19
CONECT   15   16   16   54
CONECT   16   17   55
CONECT   17   18   18   43
CONECT   18   19   20
CONECT   20   21   45   56
CONECT   21   22   41   57
CONECT   22   23   23   38
CONECT   23   24   44
CONECT   24   25   25   58
CONECT   25   26   59
CONECT   26   27   27   38
CONECT   27   28   60
CONECT   28   29   29   61
CONECT   29   30   37
CONECT   30   31   31   36
CONECT   31   32   62
CONECT   32   33   33   63
CONECT   33   34   35
CONECT   34   64
CONECT   35   36   36   65
CONECT   36   66
CONECT   37   38   38   39
CONECT   39   40   40   41
CONECT   41   42   43
CONECT   42   67
CONECT   44   45
CONECT   45   46
CONECT   46   68
END

HMDB0039973
     RDKit          3D
4',4''-Dihydroxyanigorootin
 68 77  0  0  0  0  0  0  0  0999 V2000
    3.6851   -1.3319    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -0.5988    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    0.6556   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    0.9305   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -0.0035    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9964   -1.2384   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676   -2.1104    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -1.7471    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670   -2.6406    1.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902   -0.5114    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    0.3466    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    2.1956   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    3.0811   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    2.7818   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    3.7340   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    3.3797   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    2.1478   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    1.2309   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.5447   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.0995   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    0.1032    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -1.2048    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -2.1350    1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -3.3612    1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -3.6776    1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -2.7715    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -3.0609    1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -2.1976    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -0.9695    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504   -0.0100    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744   -0.3881   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892    0.4647   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8201    1.7266   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8374    2.5775   -1.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9068    2.1161    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928    1.2534    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -0.6286    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -1.5410    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    0.5820   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.2534   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.1026    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    2.1279    0.9793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.7519   -1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -1.7565    1.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.1124   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -2.1193   -0.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.5266   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165   -3.0742   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6899   -2.6020    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2308   -0.2409    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626    1.3212    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    2.4135   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    4.0581   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    4.6674   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    4.0915   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -0.4424   -1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581    0.4794    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -4.0868    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -4.6125    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -4.0367    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2148   -2.4197    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5698   -1.3881   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3858    0.1251   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7176    2.5193   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9972    3.1112    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756    1.5695    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    2.0178    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -1.8166   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 23 44  1  0
 44 45  1  0
 45 46  1  0
 45  2  1  0
 19  3  2  0
 45 20  1  0
 11  5  1  0
 19 14  1  0
 41 21  1  0
 43 17  1  0
 38 22  1  0
 38 26  1  0
 36 30  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 16 55  1  0
 20 56  1  0
 21 57  1  0
 24 58  1  0
 25 59  1  0
 27 60  1  0
 28 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 42 67  1  0
 46 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₂₂O₈

Average Molecular Weight

606.5765

Monoisotopic Molecular Weight

606.13146768

IUPAC Name

1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.1¹⁰,¹⁴.0³,¹².0⁶,¹¹.0¹³,²⁶.0¹⁶,²⁵.0¹⁹,²⁴]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H

InChI Key

MQHLUOTXEDJGPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavans. These are polycyclic compounds with a structure based on the 3-phenyl-3,4-dihydro-2H-1-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavans

Alternative Parents

Substituents

Isoflavan
Phenylnaphthalene
Naphthopyranone
Dibenzopyran
Naphthopyran
Xanthene
Phenalane
Chromane
Benzopyran
Naphthalene
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Ketone
Hemiacetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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: HMDB0039973)
Cell membrane (HMDB: HMDB0039973)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039973)

Source

Exogenous

Exogenous (HMDB: HMDB0039973)

Food

Food (HMDB: HMDB0039973)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039973)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039973)

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	0.0029 g/L	ALOGPS
logP	5.21	ALOGPS
logP	6.39	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	167.11 m³·mol⁻¹	ChemAxon
Polarizability	63.39 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.708	31661259
DarkChem	[M-H]-	229.701	31661259
DeepCCS	[M-2H]-	275.616	30932474
DeepCCS	[M+Na]+	249.631	30932474
AllCCS	[M+H]+	248.5	32859911
AllCCS	[M+H-H2O]+	247.2	32859911
AllCCS	[M+NH4]+	249.7	32859911
AllCCS	[M+Na]+	250.0	32859911
AllCCS	[M-H]-	219.9	32859911
AllCCS	[M+Na-2H]-	220.9	32859911
AllCCS	[M+HCOO]-	222.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.1 minutes	32390414
Predicted by Siyang on May 30, 2022	17.2799 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.35 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3363.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	308.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	262.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	212.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	883.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	764.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	193.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1408.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	724.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1976.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	572.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	504.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	301.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	159.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	64.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4',4''-Dihydroxyanigorootin	OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1	7307.4	Standard polar	33892256
4',4''-Dihydroxyanigorootin	OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1	5266.8	Standard non polar	33892256
4',4''-Dihydroxyanigorootin	OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1	6121.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4',4''-Dihydroxyanigorootin,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1	6187.6	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,1TMS,isomer #2	C[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=C(O)C=C5)=C5C(=O)C6(O)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54	6245.0	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1	6031.3	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O[Si](C)(C)C)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1	6015.4	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O[Si](C)(C)C)(O4)C(C3=C76)C52)C=C1	6032.2	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,2TMS,isomer #4	C[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=C(O)C=C5)=C5C(=O)C6(O[Si](C)(C)C)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54	6073.7	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O[Si](C)(C)C)C=C7)=C7C(=O)C(O[Si](C)(C)C)(O4)C(C3=C76)C52)C=C1	5846.0	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O[Si](C)(C)C)(O4)C(C3=C76)C52)C=C1	5836.3	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C)OC3=CC=C6C=CC(C7=CC=C(O[Si](C)(C)C)C=C7)=C7C(=O)C(O[Si](C)(C)C)(O4)C(C3=C76)C52)C=C1	5699.5	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1	6329.7	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=C(O)C=C5)=C5C(=O)C6(O)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54	6414.8	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O[Si](C)(C)C(C)(C)C)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1	6394.5	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O[Si](C)(C)C(C)(C)C)C=C7)=C7C(=O)C(O)(O4)C(C3=C76)C52)C=C1	6419.7	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC=C3C=CC4=C5C3=C2C(=O)C2(O)OC3=CC=C6C=CC(C7=CC=C(O)C=C7)=C7C(=O)C(O[Si](C)(C)C(C)(C)C)(O4)C(C3=C76)C52)C=C1	6396.8	Semi standard non polar	33892256
4',4''-Dihydroxyanigorootin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC12OC3=CC=C4C=CC(C5=CC=C(O)C=C5)=C5C(=O)C6(O[Si](C)(C)C(C)(C)C)OC7=C(C8=C(C1=O)C(C1=CC=C(O)C=C1)=CC=C8C=C7)C2C6C3=C54	6417.0	Semi standard non polar	33892256

Spectra

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

FDB019641

KNApSAcK ID

Not Available

Chemspider ID

20056932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22297174

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 4',4''-Dihydroxyanigorootin (HMDB0039973)

MOL for HMDB0039973 (4',4''-Dihydroxyanigorootin)

3D MOL for HMDB0039973 (4',4''-Dihydroxyanigorootin)

3D SDF for HMDB0039973 (4',4''-Dihydroxyanigorootin)

3D-SDF for HMDB0039973 (4',4''-Dihydroxyanigorootin)

PDB for HMDB0039973 (4',4''-Dihydroxyanigorootin)

3D PDB for HMDB0039973 (4',4''-Dihydroxyanigorootin)

SMILES for HMDB0039973 (4',4''-Dihydroxyanigorootin)

INCHI for HMDB0039973 (4',4''-Dihydroxyanigorootin)

Structure for HMDB0039973 (4',4''-Dihydroxyanigorootin)

3D Structure for HMDB0039973 (4',4''-Dihydroxyanigorootin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized