Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:02:22 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033324

Secondary Accession Numbers

HMDB33324

Metabolite Identification

Common Name

Silyhermin

Description

Silyhermin belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Silyhermin has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, green vegetables, and robusta coffees (Coffea canephora). This could make silyhermin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Silyhermin.

Structure

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


  Mrv0541 05061307032D          

 34 38  0  0  0  0            999 V2000
   -6.7130    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4755    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    0.9355    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
    2.1434    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
   -3.1830    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    1.6500    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
    2.8579    0.8250    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
   -2.9280    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4755    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    0.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  5  2  0  0  0  0
 20  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21  6  1  0  0  0  0
 21 16  2  0  0  0  0
 22  8  2  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  2  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 27 13  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  1  0  0  0  0
 32  1  1  0  0  0  0
 32 21  1  0  0  0  0
 33 20  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0033324
     RDKit          3D
Silyhermin
 56 60  0  0  0  0  0  0  0  0999 V2000
   -6.4869    2.8655   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    1.6337    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042    0.5528    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693    0.5242   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -0.5778   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -0.5815   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.7693   -0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.5985   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    1.4229   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.6834   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.9818   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -0.2654   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -0.6872   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.9256   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -1.5991    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -2.1912    1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -0.4999    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -0.4121    2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -1.3595    3.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    0.6817    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    1.6188    1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    2.6953    1.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    1.5279    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    0.4601   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.3307   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -1.0895   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -0.6450   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.3236   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -1.0202    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    0.3423    1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -1.7019    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512   -1.7197    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455   -0.5980    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6018   -0.6194    1.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    3.6052    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    2.6417   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4569    3.2508   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    1.3964   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -0.8897   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    3.3207   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    1.6279   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.8944   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -2.2061   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.7942   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -2.1632    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    0.7644    3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111    2.5841    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351    2.2946   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -2.0755   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.3913   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.3959    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -1.5672    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    0.6584    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -2.6029    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -2.6035    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9319   -1.4326    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 28  6  1  0
 27  8  1  0
 25 13  1  0
 24 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061307032D          

 34 38  0  0  0  0            999 V2000
   -6.7130    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4755    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    0.9355    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
    2.1434    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
   -3.1830    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    1.6500    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
    2.8579    0.8250    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
   -2.9280    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4755    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    0.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  5  2  0  0  0  0
 20  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21  6  1  0  0  0  0
 21 16  2  0  0  0  0
 22  8  2  0  0  0  0
 23 17  2  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  2  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 27 13  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  1  0  0  0  0
 32  1  1  0  0  0  0
 32 21  1  0  0  0  0
 33 20  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033324

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3

> <INCHI_KEY>
AQRHXQBZDLTXPO-UHFFFAOYSA-N

> <FORMULA>
C25H22O9

> <MOLECULAR_WEIGHT>
466.4368

> <EXACT_MASS>
466.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
47.38415379329095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.0101798276666667

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.489944179530806

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.910806120030687

> <JCHEM_PKA_STRONGEST_BASIC>
-2.71546694406305

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
120.09099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033324
     RDKit          3D
Silyhermin
 56 60  0  0  0  0  0  0  0  0999 V2000
   -6.4869    2.8655   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    1.6337    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042    0.5528    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693    0.5242   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -0.5778   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -0.5815   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.7693   -0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.5985   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    1.4229   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.6834   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.9818   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -0.2654   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -0.6872   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.9256   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -1.5991    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -2.1912    1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -0.4999    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -0.4121    2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -1.3595    3.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    0.6817    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    1.6188    1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    2.6953    1.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    1.5279    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    0.4601   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.3307   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -1.0895   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -0.6450   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.3236   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -1.0202    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    0.3423    1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -1.7019    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512   -1.7197    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455   -0.5980    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6018   -0.6194    1.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    3.6052    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    2.6417   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4569    3.2508   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    1.3964   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -0.8897   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    3.3207   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    1.6279   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.8944   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -2.2061   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.7942   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -2.1632    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    0.7644    3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111    2.5841    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351    2.2946   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -2.0755   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.3913   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.3959    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -1.5672    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    0.6584    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -2.6029    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -2.6035    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9319   -1.4326    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 28  6  1  0
 27  8  1  0
 25 13  1  0
 24 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -12.531   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.681   4.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.221   4.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.681   1.746   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.942   0.369   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.911   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.466   1.834   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.991   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.221   1.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.371   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.448   0.049   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.531   3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -10.991   0.413   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.466   4.326   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    3   11                                                       
CONECT    3    2   16                                                       
CONECT    4   12   14                                                       
CONECT    5   12   19                                                       
CONECT    6   11   21                                                       
CONECT    7   13   17                                                       
CONECT    8   13   22                                                       
CONECT    9   18   20                                                       
CONECT   10   15   26                                                       
CONECT   11    2    6   24                                                  
CONECT   12    4    5   20                                                  
CONECT   13    7    8   27                                                  
CONECT   14    4   15   25                                                  
CONECT   15   10   14   24                                                  
CONECT   16    3   21   28                                                  
CONECT   17    7   23   29                                                  
CONECT   18    9   23   30                                                  
CONECT   19    5   25   31                                                  
CONECT   20    9   12   33                                                  
CONECT   21    6   16   32                                                  
CONECT   22    8   23   33                                                  
CONECT   23   17   18   22                                                  
CONECT   24   11   15   34                                                  
CONECT   25   14   19   34                                                  
CONECT   26   10                                                            
CONECT   27   13                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32    1   21                                                       
CONECT   33   20   22                                                       
CONECT   34   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0033324
HETATM    1  C1  UNL     1      -6.487   2.865  -0.368  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.767   1.634   0.230  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.904   0.553   0.240  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.669   0.524  -0.323  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.824  -0.578  -0.296  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.509  -0.582  -0.939  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.001   0.769  -0.902  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.623   0.599  -1.175  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.323   1.423  -1.756  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.061   2.683  -2.183  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.618   0.982  -1.898  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.034  -0.265  -1.484  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.433  -0.687  -1.660  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.797  -1.926  -0.871  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.870  -1.599   0.569  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.233  -2.191   1.443  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.760  -0.500   0.948  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.362  -0.412   2.174  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.172  -1.360   3.132  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.199   0.682   2.451  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.376   1.619   1.470  1.00  0.00           C  
HETATM   22  O6  UNL     1       7.216   2.695   1.780  1.00  0.00           O  
HETATM   23  C17 UNL     1       5.771   1.528   0.243  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.941   0.460  -0.057  1.00  0.00           C  
HETATM   25  O7  UNL     1       4.316   0.331  -1.271  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.098  -1.090  -0.905  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.214  -0.645  -0.760  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.431  -1.324  -0.155  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.459  -1.020   1.311  1.00  0.00           C  
HETATM   30  O8  UNL     1      -1.262   0.342   1.562  1.00  0.00           O  
HETATM   31  C23 UNL     1      -4.285  -1.702   0.344  1.00  0.00           C  
HETATM   32  C24 UNL     1      -5.551  -1.720   0.940  1.00  0.00           C  
HETATM   33  C25 UNL     1      -6.345  -0.598   0.883  1.00  0.00           C  
HETATM   34  O9  UNL     1      -7.602  -0.619   1.476  1.00  0.00           O  
HETATM   35  H1  UNL     1      -6.018   3.605   0.279  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.857   2.642  -1.278  1.00  0.00           H  
HETATM   37  H3  UNL     1      -7.457   3.251  -0.792  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.306   1.396  -0.823  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.525  -0.890  -1.995  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.587   3.321  -2.611  1.00  0.00           H  
HETATM   41  H7  UNL     1       2.366   1.628  -2.355  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.628  -0.894  -2.737  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.827  -2.206  -1.226  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.161  -2.794  -1.102  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.635  -2.163   3.054  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.686   0.764   3.425  1.00  0.00           H  
HETATM   47  H13 UNL     1       8.211   2.584   1.565  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.935   2.295  -0.517  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.352  -2.076  -0.559  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.471  -2.391  -0.376  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.335  -1.396   1.822  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.576  -1.567   1.754  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.807   0.658   2.327  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.704  -2.603   0.398  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.925  -2.603   1.450  1.00  0.00           H  
HETATM   56  H22 UNL     1      -7.932  -1.433   1.938  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   31   31
CONECT    6    7   28   39
CONECT    7    8
CONECT    8    9    9   27
CONECT    9   10   11
CONECT   10   40
CONECT   11   12   12   41
CONECT   12   13   26
CONECT   13   14   25   42
CONECT   14   15   43   44
CONECT   15   16   16   17
CONECT   17   18   18   24
CONECT   18   19   20
CONECT   19   45
CONECT   20   21   21   46
CONECT   21   22   23
CONECT   22   47
CONECT   23   24   24   48
CONECT   24   25
CONECT   26   27   27   49
CONECT   27   28
CONECT   28   29   50
CONECT   29   30   51   52
CONECT   30   53
CONECT   31   32   54
CONECT   32   33   33   55
CONECT   33   34
CONECT   34   56
END

HMDB0033324
     RDKit          3D
Silyhermin
 56 60  0  0  0  0  0  0  0  0999 V2000
   -6.4869    2.8655   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671    1.6337    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9042    0.5528    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693    0.5242   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243   -0.5778   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -0.5815   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.7693   -0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.5985   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    1.4229   -1.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.6834   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    0.9818   -1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -0.2654   -1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327   -0.6872   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -1.9256   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -1.5991    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -2.1912    1.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597   -0.4999    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -0.4121    2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -1.3595    3.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    0.6817    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    1.6188    1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    2.6953    1.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    1.5279    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    0.4601   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    0.3307   -1.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -1.0895   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -0.6450   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.3236   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -1.0202    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    0.3423    1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -1.7019    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5512   -1.7197    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3455   -0.5980    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6018   -0.6194    1.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0184    3.6052    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8566    2.6417   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4569    3.2508   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    1.3964   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -0.8897   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    3.3207   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    1.6279   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.8944   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -2.2061   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -2.7942   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -2.1632    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    0.7644    3.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111    2.5841    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351    2.2946   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -2.0755   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.3913   -0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -1.3959    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -1.5672    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    0.6584    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -2.6029    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9249   -2.6035    1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9319   -1.4326    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 28  6  1  0
 27  8  1  0
 25 13  1  0
 24 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₂O₉

Average Molecular Weight

466.4368

Monoisotopic Molecular Weight

466.126382302

IUPAC Name

5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

96238-88-9

SMILES

COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C1CO

InChI Identifier

InChI=1S/C25H22O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3

InChI Key

AQRHXQBZDLTXPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Flavonolignan
Furanoflavonoid or dihydroflavonoid
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Neolignan skeleton
Flavan
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Benzofuran
Coumaran
Aryl alkyl ketone
Phenoxy compound
Phenol ether
Aryl ketone
Anisole
Methoxybenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen 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: HMDB0033324)
Cell membrane (HMDB: HMDB0033324)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033324)

Source

Exogenous

Exogenous (HMDB: HMDB0033324)

Food

Food (HMDB: HMDB0033324)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0033324)
Coffea (HMDB: HMDB0033324)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033324)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	93 - 95 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	35.11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	2.98	ALOGPS
logP	3.01	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.09 m³·mol⁻¹	ChemAxon
Polarizability	47.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	205.267	31661259
DarkChem	[M-H]-	207.017	31661259
DeepCCS	[M+H]+	209.369	30932474
DeepCCS	[M-H]-	206.974	30932474
DeepCCS	[M-2H]-	239.858	30932474
DeepCCS	[M+Na]+	215.282	30932474
AllCCS	[M+H]+	213.6	32859911
AllCCS	[M+H-H2O]+	211.2	32859911
AllCCS	[M+NH4]+	215.9	32859911
AllCCS	[M+Na]+	216.5	32859911
AllCCS	[M-H]-	211.3	32859911
AllCCS	[M+Na-2H]-	212.0	32859911
AllCCS	[M+HCOO]-	212.9	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. Predicted by Afia on May 17, 2022.	6.48 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5667 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2085.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	180.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	147.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	587.4 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	455.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	164.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	836.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	445.5 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	1306.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	330.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.6 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	141.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Silyhermin	COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C1CO	5614.1	Standard polar	33892256
Silyhermin	COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C1CO	4013.7	Standard non polar	33892256
Silyhermin	COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C1CO	4541.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Silyhermin,1TMS,isomer #1	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4497.8	Semi standard non polar	33892256
Silyhermin,1TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	4504.7	Semi standard non polar	33892256
Silyhermin,1TMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C=C3C2CO)=CC=C1O	4510.4	Semi standard non polar	33892256
Silyhermin,1TMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4542.2	Semi standard non polar	33892256
Silyhermin,1TMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4485.5	Semi standard non polar	33892256
Silyhermin,2TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4403.8	Semi standard non polar	33892256
Silyhermin,2TMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4411.7	Semi standard non polar	33892256
Silyhermin,2TMS,isomer #2	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4410.5	Semi standard non polar	33892256
Silyhermin,2TMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4443.3	Semi standard non polar	33892256
Silyhermin,2TMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4364.3	Semi standard non polar	33892256
Silyhermin,2TMS,isomer #5	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C=C3C2CO)=CC=C1O	4400.5	Semi standard non polar	33892256
Silyhermin,2TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4442.6	Semi standard non polar	33892256
Silyhermin,2TMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4354.3	Semi standard non polar	33892256
Silyhermin,2TMS,isomer #8	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C=C3C2CO)=CC=C1O	4427.1	Semi standard non polar	33892256
Silyhermin,2TMS,isomer #9	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4362.1	Semi standard non polar	33892256
Silyhermin,3TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4316.1	Semi standard non polar	33892256
Silyhermin,3TMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4286.1	Semi standard non polar	33892256
Silyhermin,3TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4341.9	Semi standard non polar	33892256
Silyhermin,3TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4241.0	Semi standard non polar	33892256
Silyhermin,3TMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4353.9	Semi standard non polar	33892256
Silyhermin,3TMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4244.2	Semi standard non polar	33892256
Silyhermin,3TMS,isomer #6	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4294.0	Semi standard non polar	33892256
Silyhermin,3TMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C=C3C2CO)=CC=C1O	4322.6	Semi standard non polar	33892256
Silyhermin,3TMS,isomer #8	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4228.0	Semi standard non polar	33892256
Silyhermin,3TMS,isomer #9	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4274.2	Semi standard non polar	33892256
Silyhermin,4TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C=C3C2CO)=CC=C1O[Si](C)(C)C	4276.7	Semi standard non polar	33892256
Silyhermin,4TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4152.6	Semi standard non polar	33892256
Silyhermin,4TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4197.3	Semi standard non polar	33892256
Silyhermin,4TMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4224.3	Semi standard non polar	33892256
Silyhermin,4TMS,isomer #5	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C=C3C2CO[Si](C)(C)C)=CC=C1O	4189.5	Semi standard non polar	33892256
Silyhermin,5TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4142.0	Semi standard non polar	33892256
Silyhermin,1TBDMS,isomer #1	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4772.1	Semi standard non polar	33892256
Silyhermin,1TBDMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O	4775.2	Semi standard non polar	33892256
Silyhermin,1TBDMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO)=CC=C1O	4782.3	Semi standard non polar	33892256
Silyhermin,1TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4796.0	Semi standard non polar	33892256
Silyhermin,1TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4748.7	Semi standard non polar	33892256
Silyhermin,2TBDMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4933.7	Semi standard non polar	33892256
Silyhermin,2TBDMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4910.7	Semi standard non polar	33892256
Silyhermin,2TBDMS,isomer #2	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4923.9	Semi standard non polar	33892256
Silyhermin,2TBDMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4943.9	Semi standard non polar	33892256
Silyhermin,2TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4891.0	Semi standard non polar	33892256
Silyhermin,2TBDMS,isomer #5	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO)=CC=C1O	4912.1	Semi standard non polar	33892256
Silyhermin,2TBDMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O	4931.8	Semi standard non polar	33892256
Silyhermin,2TBDMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4874.3	Semi standard non polar	33892256
Silyhermin,2TBDMS,isomer #8	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO)=CC=C1O	4932.2	Semi standard non polar	33892256
Silyhermin,2TBDMS,isomer #9	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4882.4	Semi standard non polar	33892256
Silyhermin,3TBDMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5026.6	Semi standard non polar	33892256
Silyhermin,3TBDMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4994.4	Semi standard non polar	33892256
Silyhermin,3TBDMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5054.3	Semi standard non polar	33892256
Silyhermin,3TBDMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4972.3	Semi standard non polar	33892256
Silyhermin,3TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5060.3	Semi standard non polar	33892256
Silyhermin,3TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4980.7	Semi standard non polar	33892256
Silyhermin,3TBDMS,isomer #6	COC1=CC(C2OC3=C(O)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5025.9	Semi standard non polar	33892256
Silyhermin,3TBDMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO)=CC=C1O	5007.3	Semi standard non polar	33892256
Silyhermin,3TBDMS,isomer #8	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4930.3	Semi standard non polar	33892256
Silyhermin,3TBDMS,isomer #9	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4972.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Silyhermin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0210900000-4a337dcbc672e97d83f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silyhermin GC-MS (3 TMS) - 70eV, Positive	splash10-014i-0000009000-e4b4b991293bb1eff14d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silyhermin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 10V, Positive-QTOF	splash10-00kb-0111900000-905c68b6269d9af47c96	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 20V, Positive-QTOF	splash10-0f6t-0541900000-81341c421985ba43b5ff	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 40V, Positive-QTOF	splash10-0ufr-0910000000-e4975b6900877aabe38f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 10V, Negative-QTOF	splash10-014i-0000900000-8dc1a31e4a821ca612df	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 20V, Negative-QTOF	splash10-014s-0100900000-6523d18a7e9d084ba01c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 40V, Negative-QTOF	splash10-0avi-0931700000-9cf760a55bfeba9620fb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 10V, Negative-QTOF	splash10-014i-0000900000-c82bf1faf99b96e0d078	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 20V, Negative-QTOF	splash10-0gb9-0900800000-34ffbc03e2aaf5bcfd01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 40V, Negative-QTOF	splash10-03di-0409000000-fddf021b0ae1d503ce68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 10V, Positive-QTOF	splash10-014i-0000900000-af171f020e0ab7e8b3a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 20V, Positive-QTOF	splash10-0uxs-0900400000-8ae36505e4fc33de9de0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silyhermin 40V, Positive-QTOF	splash10-0udi-0902000000-a766d15b5b6d889d5d80	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011351

KNApSAcK ID

C00008376

Chemspider ID

35013589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85129431

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834811

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.. .

Enzymes

Enzyme Details

1. 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

Silyhermin → {[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy}sulfonic acid	details

Enzyme Details

2. 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

Silyhermin → 3,4,5-trihydroxy-6-({5-hydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)oxane-2-carboxylic acid	details
Silyhermin → 3,4,5-trihydroxy-6-({7-hydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)oxane-2-carboxylic acid	details
Silyhermin → 6-{[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Silyhermin → 6-{4-[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. 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

Silyhermin → {4-[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid	details

Showing metabocard for Silyhermin (HMDB0033324)

MOL for HMDB0033324 (Silyhermin)

3D MOL for HMDB0033324 (Silyhermin)

3D SDF for HMDB0033324 (Silyhermin)

3D-SDF for HMDB0033324 (Silyhermin)

PDB for HMDB0033324 (Silyhermin)

3D PDB for HMDB0033324 (Silyhermin)

SMILES for HMDB0033324 (Silyhermin)

INCHI for HMDB0033324 (Silyhermin)

Structure for HMDB0033324 (Silyhermin)

3D Structure for HMDB0033324 (Silyhermin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions