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Showing metabocard for Avicularin (HMDB0030860)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:27 UTC
Update Date2022-03-07 02:52:43 UTC
HMDB IDHMDB0030860
Secondary Accession Numbers
  • HMDB30860
Metabolite Identification
Common NameAvicularin
DescriptionAvicularin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Avicularin is found, on average, in the highest concentration within a few different foods, such as highbush blueberries (Vaccinium corymbosum), american cranberries (Vaccinium macrocarpon), and lingonberries (Vaccinium vitis-idaea) and in a lower concentration in green tea, teas (Camellia sinensis), and beer. Avicularin has also been detected, but not quantified in, several different foods, such as allspices (Pimenta dioica), fruits, black chokeberries (Photinia melanocarpa), cocoa powder, and common walnuts (Juglans regia). This could make avicularin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Avicularin.
Structure
Data?1563862049
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030860 (Avicularin)


  Mrv0541 05061305332D          

 31 34  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030860 (Avicularin)

HMDB0030860
     RDKit          3D
Avicularin
 49 52  0  0  0  0  0  0  0  0999 V2000
    1.2695   -2.0933   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.5664   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -0.4070   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.0582   -0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.2899   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.7600   -2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.1485   -3.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -1.0189   -4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -0.2530   -4.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    0.1840   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -0.9263   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.6673   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.0446    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.2001    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.3620    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.5960    3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    2.7110    3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    3.6455    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    4.7666    3.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    3.4506    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    4.3867    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    2.3123    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.3113    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.3425    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -1.8177    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -2.9149    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -3.3916    2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -3.5842    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -3.1302    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -3.8505   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -2.0098    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.1218   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    0.7700   -3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -1.1968   -5.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -1.9880   -3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.3638   -4.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    0.9729   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.4230   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.7881   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179    0.6833    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.8976    3.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    2.8981    4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    4.8862    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    5.2139    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    2.2271   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -1.3146    3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   -3.0098    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -4.4523    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -3.7430   -1.8282 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 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
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END
Download

3D SDF for HMDB0030860 (Avicularin)


  Mrv0541 05061305332D          

 31 34  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030860

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2

> <INCHI_KEY>
BDCDNTVZSILEOY-UHFFFAOYSA-N

> <FORMULA>
C20H18O11

> <MOLECULAR_WEIGHT>
434.3503

> <EXACT_MASS>
434.084911418

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
40.372111155384566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.4854996460000001

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451143017205652

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961808436129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
103.313

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030860 (Avicularin)

HMDB0030860
     RDKit          3D
Avicularin
 49 52  0  0  0  0  0  0  0  0999 V2000
    1.2695   -2.0933   -1.4918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.5664   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -0.4070   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.0582   -0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.2899   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.7600   -2.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.1485   -3.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -1.0189   -4.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501   -0.2530   -4.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    0.1840   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355   -0.9263   -1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    0.6673   -0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.0446    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    0.2001    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.3620    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.5960    3.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    2.7110    3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    3.6455    2.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    4.7666    3.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    3.4506    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    4.3867    0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    2.3123    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.3113    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.3425    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126   -1.8177    2.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -2.9149    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -3.3916    2.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -3.5842    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -3.1302    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -3.8505   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -2.0098    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.1218   -2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    0.7700   -3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -1.1968   -5.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293   -1.9880   -3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.3638   -4.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    0.9729   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -1.4230   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    1.7881   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179    0.6833    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.8976    3.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    2.8981    4.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9488    4.8862    4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    5.2139    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    2.2271   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -1.3146    3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   -3.0098    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -4.4523    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -3.7430   -1.8282 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 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
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END
Download

PDB for HMDB0030860 (Avicularin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.660  -8.236   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.565  -6.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.105  -6.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.581  -5.525   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.286  -9.643   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.010  -8.236   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.045  -5.049   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.089  -5.525   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   11                                                       
CONECT    5    8   12                                                       
CONECT    6   13   21                                                       
CONECT    7    1    3   18                                                  
CONECT    8    4    5   22                                                  
CONECT    9    2   10   23                                                  
CONECT   10    3    9   24                                                  
CONECT   11    4   14   25                                                  
CONECT   12    5   14   29                                                  
CONECT   13    6   15   30                                                  
CONECT   14   11   12   16                                                  
CONECT   15   13   17   26                                                  
CONECT   16   14   19   27                                                  
CONECT   17   15   20   28                                                  
CONECT   18    7   19   29                                                  
CONECT   19   16   18   31                                                  
CONECT   20   17   30   31                                                  
CONECT   21    6                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   12   18                                                       
CONECT   30   13   20                                                       
CONECT   31   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END
Download

3D PDB for HMDB0030860 (Avicularin)

COMPND    HMDB0030860
HETATM    1  O1  UNL     1       1.269  -2.093  -1.492  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.603  -1.566  -0.413  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.836  -0.407  -0.034  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.110  -0.058  -0.846  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.053   0.290  -1.655  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.458  -0.760  -2.565  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.518  -0.148  -3.184  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.197  -1.019  -4.208  1.00  0.00           C  
HETATM    9  O4  UNL     1      -4.250  -0.253  -4.743  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.401   0.184  -2.021  1.00  0.00           C  
HETATM   11  O5  UNL     1      -4.036  -0.926  -1.468  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.399   0.667  -1.000  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.495   0.045   0.221  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.188   0.200   1.159  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.543   1.362   1.701  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.680   1.596   3.078  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.147   2.711   3.678  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.544   3.646   2.949  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.073   4.767   3.594  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.697   3.451   1.601  1.00  0.00           C  
HETATM   21  O8  UNL     1      -1.393   4.387   0.856  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.148   2.312   1.007  1.00  0.00           C  
HETATM   23  O9  UNL     1       2.179  -0.311   1.861  1.00  0.00           O  
HETATM   24  C15 UNL     1       2.887  -1.342   1.563  1.00  0.00           C  
HETATM   25  C16 UNL     1       3.913  -1.818   2.356  1.00  0.00           C  
HETATM   26  C17 UNL     1       4.641  -2.915   2.002  1.00  0.00           C  
HETATM   27  O10 UNL     1       5.678  -3.392   2.810  1.00  0.00           O  
HETATM   28  C18 UNL     1       4.376  -3.584   0.843  1.00  0.00           C  
HETATM   29  C19 UNL     1       3.344  -3.130   0.016  1.00  0.00           C  
HETATM   30  O11 UNL     1       3.142  -3.851  -1.121  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.602  -2.010   0.380  1.00  0.00           C  
HETATM   32  H1  UNL     1      -0.828   1.122  -2.398  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.180   0.770  -3.661  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.492  -1.197  -5.029  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.529  -1.988  -3.830  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.072  -0.364  -4.207  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.126   0.973  -2.312  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.426  -1.423  -0.885  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.455   1.788  -0.885  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.818   0.683   0.913  1.00  0.00           H  
HETATM   41  H10 UNL     1       1.214   0.898   3.706  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.247   2.898   4.739  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.949   4.886   4.581  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.795   5.214   1.272  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.253   2.227  -0.046  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.148  -1.315   3.278  1.00  0.00           H  
HETATM   47  H16 UNL     1       6.597  -3.010   2.623  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.947  -4.452   0.556  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.514  -3.743  -1.828  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   14   14
CONECT    4    5
CONECT    5    6   12   32
CONECT    6    7
CONECT    7    8   10   33
CONECT    8    9   34   35
CONECT    9   36
CONECT   10   11   12   37
CONECT   11   38
CONECT   12   13   39
CONECT   13   40
CONECT   14   15   23
CONECT   15   16   16   22
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   20
CONECT   19   43
CONECT   20   21   22   22
CONECT   21   44
CONECT   22   45
CONECT   23   24
CONECT   24   25   25   31
CONECT   25   26   46
CONECT   26   27   28   28
CONECT   27   47
CONECT   28   29   48
CONECT   29   30   31   31
CONECT   30   49
END
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SMILES for HMDB0030860 (Avicularin)

OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O
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INCHI for HMDB0030860 (Avicularin)

InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(a-L-Arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 9ciHMDB
AvicularineHMDB
AvicularosideHMDB
FenicularinHMDB
Quercetin 3-a-L-arabofuranosideHMDB
Quercetin 3-alpha-L-arabinofuranosideHMDB
Chemical FormulaC20H18O11
Average Molecular Weight434.3503
Monoisotopic Molecular Weight434.084911418
IUPAC Name3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Traditional Name3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CAS Registry Number572-30-5
SMILES
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O
InChI Identifier
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2
InChI KeyBDCDNTVZSILEOY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Pentose monosaccharide
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Heteroaromatic compound
  • Vinylogous acid
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point217 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility17670 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.15 g/LALOGPS
logP0.76ALOGPS
logP0.49ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity103.31 m³·mol⁻¹ChemAxon
Polarizability40.37 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+196.20130932474
DeepCCS[M-H]-193.80630932474
DeepCCS[M-2H]-226.85530932474
DeepCCS[M+Na]+202.24330932474
AllCCS[M+H]+198.832859911
AllCCS[M+H-H2O]+196.232859911
AllCCS[M+NH4]+201.232859911
AllCCS[M+Na]+201.932859911
AllCCS[M-H]-196.532859911
AllCCS[M+Na-2H]-196.532859911
AllCCS[M+HCOO]-196.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AvicularinOCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O6257.4Standard polar33892256
AvicularinOCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O4035.7Standard non polar33892256
AvicularinOCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O4180.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Avicularin,1TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O4172.3Semi standard non polar33892256
Avicularin,1TMS,isomer #2C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C14225.6Semi standard non polar33892256
Avicularin,1TMS,isomer #3C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O24164.6Semi standard non polar33892256
Avicularin,1TMS,isomer #4C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O4142.2Semi standard non polar33892256
Avicularin,1TMS,isomer #5C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O4155.2Semi standard non polar33892256
Avicularin,1TMS,isomer #6C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(CO)C1O4221.6Semi standard non polar33892256
Avicularin,1TMS,isomer #7C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O4216.8Semi standard non polar33892256
Avicularin,2TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O4077.4Semi standard non polar33892256
Avicularin,2TMS,isomer #10C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C14074.8Semi standard non polar33892256
Avicularin,2TMS,isomer #11C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C14051.9Semi standard non polar33892256
Avicularin,2TMS,isomer #12C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O4070.2Semi standard non polar33892256
Avicularin,2TMS,isomer #13C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O4049.8Semi standard non polar33892256
Avicularin,2TMS,isomer #14C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O24111.6Semi standard non polar33892256
Avicularin,2TMS,isomer #15C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O24118.4Semi standard non polar33892256
Avicularin,2TMS,isomer #16C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O4070.1Semi standard non polar33892256
Avicularin,2TMS,isomer #17C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O4080.4Semi standard non polar33892256
Avicularin,2TMS,isomer #18C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C4040.7Semi standard non polar33892256
Avicularin,2TMS,isomer #19C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O4085.1Semi standard non polar33892256
Avicularin,2TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O4055.0Semi standard non polar33892256
Avicularin,2TMS,isomer #20C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O4093.2Semi standard non polar33892256
Avicularin,2TMS,isomer #21C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O[Si](C)(C)C4134.2Semi standard non polar33892256
Avicularin,2TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O4107.4Semi standard non polar33892256
Avicularin,2TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O4091.5Semi standard non polar33892256
Avicularin,2TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O4115.0Semi standard non polar33892256
Avicularin,2TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C4109.1Semi standard non polar33892256
Avicularin,2TMS,isomer #7C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C14082.1Semi standard non polar33892256
Avicularin,2TMS,isomer #8C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C14138.1Semi standard non polar33892256
Avicularin,2TMS,isomer #9C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C14143.6Semi standard non polar33892256
Avicularin,3TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O3975.9Semi standard non polar33892256
Avicularin,3TMS,isomer #10C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O3985.1Semi standard non polar33892256
Avicularin,3TMS,isomer #11C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O4042.5Semi standard non polar33892256
Avicularin,3TMS,isomer #12C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C4037.8Semi standard non polar33892256
Avicularin,3TMS,isomer #13C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O4038.7Semi standard non polar33892256
Avicularin,3TMS,isomer #14C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C4034.4Semi standard non polar33892256
Avicularin,3TMS,isomer #15C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4062.8Semi standard non polar33892256
Avicularin,3TMS,isomer #16C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C13997.2Semi standard non polar33892256
Avicularin,3TMS,isomer #17C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C14001.8Semi standard non polar33892256
Avicularin,3TMS,isomer #18C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C13971.9Semi standard non polar33892256
Avicularin,3TMS,isomer #19C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C13962.2Semi standard non polar33892256
Avicularin,3TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O3956.1Semi standard non polar33892256
Avicularin,3TMS,isomer #20C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C14070.0Semi standard non polar33892256
Avicularin,3TMS,isomer #21C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C13972.9Semi standard non polar33892256
Avicularin,3TMS,isomer #22C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C13956.9Semi standard non polar33892256
Avicularin,3TMS,isomer #23C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C13983.8Semi standard non polar33892256
Avicularin,3TMS,isomer #24C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C13968.9Semi standard non polar33892256
Avicularin,3TMS,isomer #25C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13957.5Semi standard non polar33892256
Avicularin,3TMS,isomer #26C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O3967.6Semi standard non polar33892256
Avicularin,3TMS,isomer #27C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O3978.6Semi standard non polar33892256
Avicularin,3TMS,isomer #28C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C3954.5Semi standard non polar33892256
Avicularin,3TMS,isomer #29C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O3950.2Semi standard non polar33892256
Avicularin,3TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O3957.8Semi standard non polar33892256
Avicularin,3TMS,isomer #30C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O3960.8Semi standard non polar33892256
Avicularin,3TMS,isomer #31C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O24062.7Semi standard non polar33892256
Avicularin,3TMS,isomer #32C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O4010.2Semi standard non polar33892256
Avicularin,3TMS,isomer #33C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C3992.8Semi standard non polar33892256
Avicularin,3TMS,isomer #34C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C4003.2Semi standard non polar33892256
Avicularin,3TMS,isomer #35C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O4029.2Semi standard non polar33892256
Avicularin,3TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O4017.3Semi standard non polar33892256
Avicularin,3TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C4011.5Semi standard non polar33892256
Avicularin,3TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O3940.6Semi standard non polar33892256
Avicularin,3TMS,isomer #7C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O3939.3Semi standard non polar33892256
Avicularin,3TMS,isomer #8C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O3998.7Semi standard non polar33892256
Avicularin,3TMS,isomer #9C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C3992.6Semi standard non polar33892256
Avicularin,4TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O3878.9Semi standard non polar33892256
Avicularin,4TMS,isomer #10C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3951.1Semi standard non polar33892256
Avicularin,4TMS,isomer #11C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O3876.5Semi standard non polar33892256
Avicularin,4TMS,isomer #12C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O3884.2Semi standard non polar33892256
Avicularin,4TMS,isomer #13C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C3870.2Semi standard non polar33892256
Avicularin,4TMS,isomer #14C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O3873.7Semi standard non polar33892256
Avicularin,4TMS,isomer #15C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C3862.1Semi standard non polar33892256
Avicularin,4TMS,isomer #16C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3935.7Semi standard non polar33892256
Avicularin,4TMS,isomer #17C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O3943.5Semi standard non polar33892256
Avicularin,4TMS,isomer #18C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C3925.4Semi standard non polar33892256
Avicularin,4TMS,isomer #19C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3992.0Semi standard non polar33892256
Avicularin,4TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O3868.6Semi standard non polar33892256
Avicularin,4TMS,isomer #20C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3975.7Semi standard non polar33892256
Avicularin,4TMS,isomer #21C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C13948.7Semi standard non polar33892256
Avicularin,4TMS,isomer #22C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C13896.8Semi standard non polar33892256
Avicularin,4TMS,isomer #23C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C13889.6Semi standard non polar33892256
Avicularin,4TMS,isomer #24C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C13901.7Semi standard non polar33892256
Avicularin,4TMS,isomer #25C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C13892.7Semi standard non polar33892256
Avicularin,4TMS,isomer #26C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13897.3Semi standard non polar33892256
Avicularin,4TMS,isomer #27C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C13908.8Semi standard non polar33892256
Avicularin,4TMS,isomer #28C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C13898.0Semi standard non polar33892256
Avicularin,4TMS,isomer #29C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13885.8Semi standard non polar33892256
Avicularin,4TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O3942.5Semi standard non polar33892256
Avicularin,4TMS,isomer #30C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13900.3Semi standard non polar33892256
Avicularin,4TMS,isomer #31C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O3901.6Semi standard non polar33892256
Avicularin,4TMS,isomer #32C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C3868.8Semi standard non polar33892256
Avicularin,4TMS,isomer #33C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C3882.1Semi standard non polar33892256
Avicularin,4TMS,isomer #34C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O3887.5Semi standard non polar33892256
Avicularin,4TMS,isomer #35C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C3952.2Semi standard non polar33892256
Avicularin,4TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C3932.0Semi standard non polar33892256
Avicularin,4TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O3891.6Semi standard non polar33892256
Avicularin,4TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O3897.2Semi standard non polar33892256
Avicularin,4TMS,isomer #7C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C3882.5Semi standard non polar33892256
Avicularin,4TMS,isomer #8C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O3891.6Semi standard non polar33892256
Avicularin,4TMS,isomer #9C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C3879.7Semi standard non polar33892256
Avicularin,5TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O3857.7Semi standard non polar33892256
Avicularin,5TMS,isomer #10C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3848.0Semi standard non polar33892256
Avicularin,5TMS,isomer #11C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O3859.9Semi standard non polar33892256
Avicularin,5TMS,isomer #12C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C3845.2Semi standard non polar33892256
Avicularin,5TMS,isomer #13C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3842.8Semi standard non polar33892256
Avicularin,5TMS,isomer #14C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3830.6Semi standard non polar33892256
Avicularin,5TMS,isomer #15C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3894.6Semi standard non polar33892256
Avicularin,5TMS,isomer #16C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C13857.5Semi standard non polar33892256
Avicularin,5TMS,isomer #17C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C13851.2Semi standard non polar33892256
Avicularin,5TMS,isomer #18C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13856.3Semi standard non polar33892256
Avicularin,5TMS,isomer #19C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13860.1Semi standard non polar33892256
Avicularin,5TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O3864.5Semi standard non polar33892256
Avicularin,5TMS,isomer #20C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13876.7Semi standard non polar33892256
Avicularin,5TMS,isomer #21C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C3858.0Semi standard non polar33892256
Avicularin,5TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C3849.4Semi standard non polar33892256
Avicularin,5TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O3853.0Semi standard non polar33892256
Avicularin,5TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C3837.7Semi standard non polar33892256
Avicularin,5TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3913.2Semi standard non polar33892256
Avicularin,5TMS,isomer #7C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O3872.6Semi standard non polar33892256
Avicularin,5TMS,isomer #8C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C3857.2Semi standard non polar33892256
Avicularin,5TMS,isomer #9C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3859.1Semi standard non polar33892256
Avicularin,6TMS,isomer #1C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O3839.2Semi standard non polar33892256
Avicularin,6TMS,isomer #2C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C3823.4Semi standard non polar33892256
Avicularin,6TMS,isomer #3C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3830.3Semi standard non polar33892256
Avicularin,6TMS,isomer #4C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3820.6Semi standard non polar33892256
Avicularin,6TMS,isomer #5C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3815.4Semi standard non polar33892256
Avicularin,6TMS,isomer #6C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3807.4Semi standard non polar33892256
Avicularin,6TMS,isomer #7C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C13841.5Semi standard non polar33892256
Avicularin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O4449.7Semi standard non polar33892256
Avicularin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C14463.5Semi standard non polar33892256
Avicularin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O24448.3Semi standard non polar33892256
Avicularin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O4430.9Semi standard non polar33892256
Avicularin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O4450.8Semi standard non polar33892256
Avicularin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(CO)C1O4505.3Semi standard non polar33892256
Avicularin,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O4506.6Semi standard non polar33892256
Avicularin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O4555.1Semi standard non polar33892256
Avicularin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C14562.0Semi standard non polar33892256
Avicularin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14532.8Semi standard non polar33892256
Avicularin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O4539.8Semi standard non polar33892256
Avicularin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O4510.3Semi standard non polar33892256
Avicularin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O24584.4Semi standard non polar33892256
Avicularin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O24589.7Semi standard non polar33892256
Avicularin,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O4545.0Semi standard non polar33892256
Avicularin,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O4554.2Semi standard non polar33892256
Avicularin,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C4514.2Semi standard non polar33892256
Avicularin,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O4572.1Semi standard non polar33892256
Avicularin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O4526.1Semi standard non polar33892256
Avicularin,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O4581.5Semi standard non polar33892256
Avicularin,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O[Si](C)(C)C(C)(C)C4630.1Semi standard non polar33892256
Avicularin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O4578.9Semi standard non polar33892256
Avicularin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O4563.7Semi standard non polar33892256
Avicularin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4604.1Semi standard non polar33892256
Avicularin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4590.5Semi standard non polar33892256
Avicularin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C14541.2Semi standard non polar33892256
Avicularin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C14600.4Semi standard non polar33892256
Avicularin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C14605.6Semi standard non polar33892256
Avicularin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O4618.0Semi standard non polar33892256
Avicularin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O4637.5Semi standard non polar33892256
Avicularin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4686.9Semi standard non polar33892256
Avicularin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4668.1Semi standard non polar33892256
Avicularin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4674.4Semi standard non polar33892256
Avicularin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4655.4Semi standard non polar33892256
Avicularin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4677.4Semi standard non polar33892256
Avicularin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C14646.1Semi standard non polar33892256
Avicularin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C14660.3Semi standard non polar33892256
Avicularin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C14739.4Semi standard non polar33892256
Avicularin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14695.8Semi standard non polar33892256
Avicularin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O4650.4Semi standard non polar33892256
Avicularin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C14687.7Semi standard non polar33892256
Avicularin,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C14674.5Semi standard non polar33892256
Avicularin,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14640.3Semi standard non polar33892256
Avicularin,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C14683.5Semi standard non polar33892256
Avicularin,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14649.0Semi standard non polar33892256
Avicularin,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14644.4Semi standard non polar33892256
Avicularin,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O4648.6Semi standard non polar33892256
Avicularin,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O4659.2Semi standard non polar33892256
Avicularin,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C4620.7Semi standard non polar33892256
Avicularin,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O4610.7Semi standard non polar33892256
Avicularin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O4630.4Semi standard non polar33892256
Avicularin,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O4621.6Semi standard non polar33892256
Avicularin,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O24667.7Semi standard non polar33892256
Avicularin,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O4627.5Semi standard non polar33892256
Avicularin,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C4619.7Semi standard non polar33892256
Avicularin,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C4637.8Semi standard non polar33892256
Avicularin,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O4656.5Semi standard non polar33892256
Avicularin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4662.6Semi standard non polar33892256
Avicularin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4642.8Semi standard non polar33892256
Avicularin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O4612.9Semi standard non polar33892256
Avicularin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O4589.7Semi standard non polar33892256
Avicularin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4632.6Semi standard non polar33892256
Avicularin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4612.3Semi standard non polar33892256
Avicularin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O4711.1Semi standard non polar33892256
Avicularin,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4724.9Semi standard non polar33892256
Avicularin,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O4744.9Semi standard non polar33892256
Avicularin,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4718.1Semi standard non polar33892256
Avicularin,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4705.8Semi standard non polar33892256
Avicularin,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4699.1Semi standard non polar33892256
Avicularin,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4687.9Semi standard non polar33892256
Avicularin,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4692.5Semi standard non polar33892256
Avicularin,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4738.9Semi standard non polar33892256
Avicularin,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4714.3Semi standard non polar33892256
Avicularin,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4772.8Semi standard non polar33892256
Avicularin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O4693.9Semi standard non polar33892256
Avicularin,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4747.7Semi standard non polar33892256
Avicularin,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C14735.4Semi standard non polar33892256
Avicularin,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C14825.7Semi standard non polar33892256
Avicularin,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14785.5Semi standard non polar33892256
Avicularin,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C14827.4Semi standard non polar33892256
Avicularin,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14784.5Semi standard non polar33892256
Avicularin,4TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14760.4Semi standard non polar33892256
Avicularin,4TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C14752.1Semi standard non polar33892256
Avicularin,4TBDMS,isomer #28CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14719.3Semi standard non polar33892256
Avicularin,4TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14735.7Semi standard non polar33892256
Avicularin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4714.6Semi standard non polar33892256
Avicularin,4TBDMS,isomer #30CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C14743.5Semi standard non polar33892256
Avicularin,4TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O4732.8Semi standard non polar33892256
Avicularin,4TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C4709.6Semi standard non polar33892256
Avicularin,4TBDMS,isomer #33CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C4715.3Semi standard non polar33892256
Avicularin,4TBDMS,isomer #34CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O4695.9Semi standard non polar33892256
Avicularin,4TBDMS,isomer #35CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C4717.4Semi standard non polar33892256
Avicularin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4688.9Semi standard non polar33892256
Avicularin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O4787.7Semi standard non polar33892256
Avicularin,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4758.2Semi standard non polar33892256
Avicularin,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4744.8Semi standard non polar33892256
Avicularin,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O4745.3Semi standard non polar33892256
Avicularin,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C4730.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Avicularin GC-MS (Non-derivatized) - 70eV, Positivesplash10-074l-9002200000-165c1bc22134fd2b13d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avicularin GC-MS (3 TMS) - 70eV, Positivesplash10-000i-6900016000-052fe746be5b262723302017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avicularin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Avicularin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Avicularin DI-ESI-qTof , Negative-QTOFsplash10-0udi-0179000000-5a91dfb63e4e3fdb59e82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Avicularin DI-ESI-qTof , Positive-QTOFsplash10-0udi-0009000000-bc5743bd40f3c7a2a0d52017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 10V, Positive-QTOFsplash10-0udr-1239700000-28b26f9b0787af6359a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 20V, Positive-QTOFsplash10-0udi-0269100000-7a94db25e6a9fec0926f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 40V, Positive-QTOFsplash10-0f79-3972000000-fc79be30bd59abcaa2682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 10V, Negative-QTOFsplash10-0f89-1115900000-e00178a2826bcd7052652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 20V, Negative-QTOFsplash10-0ue9-0649200000-08c4ad36ee9b747c16032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 40V, Negative-QTOFsplash10-0zgr-2952000000-5bfe8c304eb8f6a070512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 10V, Positive-QTOFsplash10-000i-0000900000-1453f61e7eeaeb92b36b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 20V, Positive-QTOFsplash10-000i-0000900000-b96d174742d0ab4828072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 40V, Positive-QTOFsplash10-0udr-1910400000-98cf5ef937c3621d177c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 10V, Negative-QTOFsplash10-001i-0000900000-5783c018f9dec347d81f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 20V, Negative-QTOFsplash10-001i-0401900000-6d6d89904d44ae2a2c952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Avicularin 40V, Negative-QTOFsplash10-0f80-1911100000-ba0b08fba31dc160222b2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002820
KNApSAcK IDC00005367
Chemspider ID15727203
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAvicularin
METLIN IDNot Available
PubChem Compound12308704
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1823221
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Catechol O-methyltransferase
General function:
Involved in magnesium ion binding
Specific function:
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:
COMT
Uniprot ID:
P21964
Molecular weight:
30036.77
Reactions
Avicularin → 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-onedetails
Enzyme Details
2. Sulfotransferase family cytosolic 2B member 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
Avicularin → [(5-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxolan-2-yl)methoxy]sulfonic aciddetails
Avicularin → (5-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic aciddetails
Avicularin → (2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl)oxidanesulfonic aciddetails
Enzyme Details
3. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Avicularin → 6-[4-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Avicularin → 6-[5-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Avicularin → 6-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Avicularin → 6-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Enzyme Details
4. Sulfotransferase 1A3
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
Avicularin → [5-(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic aciddetails