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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 18:02:18 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033323

Secondary Accession Numbers

HMDB33323

Metabolite Identification

Common Name

Isosilychristin

Description

Isosilychristin belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Isosilychristin 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 isosilychristin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isosilychristin.

Structure

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


  Mrv0541 05061307032D          

 35 39  0  0  0  0            999 V2000
   -4.5695    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    3.6020    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
   -3.3320    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    2.1730    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
   -1.0396    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    2.8875    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
   -3.3320    2.1730    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
    0.0000    2.4750    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    0.0000    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
   -1.2695    2.8875    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    1.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
   -3.7445    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  2  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26  9  1  0  0  0  0
 27 11  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
M  END

HMDB0033323
     RDKit          3D
Isosilychristin
 57 61  0  0  0  0  0  0  0  0999 V2000
    7.6694   -0.4527   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996   -0.4450    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -0.2313    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.0914    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.3102    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    0.5129   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -0.6320   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.8011   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -1.4869   -2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.1056   -3.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -1.5492   -2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.9317   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -0.2521   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.2662    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -0.8433    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -0.6932    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -1.8049    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -1.5845    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480   -2.7220    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834   -0.3759    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4707    0.7153    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0218    1.9524    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226    0.5258    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    1.6325   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479    2.7732    0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.1702   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    2.2659   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.1629   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    0.4938    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    1.9893    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    2.3350    1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    0.1982    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -0.1254    2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633   -0.3455    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -0.6864    2.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.3113   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3227    0.4790   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.3570   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    0.1770   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.3846   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -2.0198   -3.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.0599   -3.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -1.0030   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    0.6076    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -2.7726    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291   -3.2801    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3231   -0.2283    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    2.7580   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.5932   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    1.9635   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.0457    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.4457    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    2.5262   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.8791    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    0.3700    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.2181    3.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -0.8887    2.2693 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  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 13 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28  8  1  0
 26 14  1  0
 23 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 35 57  1  0
M  END


  Mrv0541 05061307032D          

 35 39  0  0  0  0            999 V2000
   -4.5695    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    3.6020    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
   -3.3320    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    2.1730    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
   -1.0396    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    2.8875    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
   -3.3320    2.1730    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
    0.0000    2.4750    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    0.0000    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
   -1.2695    2.8875    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    1.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
   -3.7445    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    3.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 17 14  2  0  0  0  0
 18  8  2  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  2  0  0  0  0
 25 19  1  0  0  0  0
 26  9  1  0  0  0  0
 27 11  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033323

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=C2C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O10/c1-33-17-6-10(2-4-14(17)28)23-13(9-26)19-12(3-5-15(29)25(19)35-23)24-22(32)21(31)20-16(30)7-11(27)8-18(20)34-24/h2-8,13,22-24,26-30,32H,9H2,1H3

> <INCHI_KEY>
QYCJAWYDGRZSTO-UHFFFAOYSA-N

> <FORMULA>
C25H22O10

> <MOLECULAR_WEIGHT>
482.4362

> <EXACT_MASS>
482.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.60734676939522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.2950213670000004

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.538933994119745

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.807857363140055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7251533933672167

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
121.42919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033323
     RDKit          3D
Isosilychristin
 57 61  0  0  0  0  0  0  0  0999 V2000
    7.6694   -0.4527   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996   -0.4450    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -0.2313    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.0914    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.3102    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    0.5129   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -0.6320   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.8011   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -1.4869   -2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.1056   -3.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -1.5492   -2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.9317   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -0.2521   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.2662    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -0.8433    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -0.6932    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -1.8049    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -1.5845    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480   -2.7220    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834   -0.3759    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4707    0.7153    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0218    1.9524    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226    0.5258    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    1.6325   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479    2.7732    0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.1702   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    2.2659   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.1629   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    0.4938    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    1.9893    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    2.3350    1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    0.1982    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -0.1254    2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633   -0.3455    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -0.6864    2.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.3113   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3227    0.4790   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.3570   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    0.1770   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.3846   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -2.0198   -3.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.0599   -3.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -1.0030   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    0.6076    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -2.7726    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291   -3.2801    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3231   -0.2283    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    2.7580   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.5932   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    1.9635   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.0457    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.4457    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    2.5262   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.8791    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    0.3700    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.2181    3.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -0.8887    2.2693 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  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 13 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28  8  1  0
 26 14  1  0
 23 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 35 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.530   2.723   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.680   6.724   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.220   6.724   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.680   4.056   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   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      -1.941   2.679   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.910   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.465   4.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.990   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.220   4.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   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      -2.370   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.447   2.359   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.530   5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.990   2.723   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.465   6.636   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2    4   10                                                       
CONECT    3    5   12                                                       
CONECT    4    2   14                                                       
CONECT    5    3   15                                                       
CONECT    6   10   17                                                       
CONECT    7   11   16                                                       
CONECT    8   11   18                                                       
CONECT    9   13   26                                                       
CONECT   10    2    6   23                                                  
CONECT   11    7    8   27                                                  
CONECT   12    3   19   24                                                  
CONECT   13    9   19   23                                                  
CONECT   14    4   17   28                                                  
CONECT   15    5   25   29                                                  
CONECT   16    7   20   30                                                  
CONECT   17    6   14   33                                                  
CONECT   18    8   20   34                                                  
CONECT   19   12   13   25                                                  
CONECT   20   16   18   21                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   24   32                                                  
CONECT   23   10   13   35                                                  
CONECT   24   12   22   34                                                  
CONECT   25   15   19   35                                                  
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33    1   17                                                       
CONECT   34   18   24                                                       
CONECT   35   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0033323
HETATM    1  C1  UNL     1       7.669  -0.453  -1.081  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.100  -0.445   0.142  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.896  -0.231   0.713  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.733   0.091   0.051  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.524   0.310   0.723  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.373   0.513  -0.158  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.342  -0.632  -0.986  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.042  -0.801  -1.412  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.554  -1.487  -2.551  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.479  -2.106  -3.410  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.779  -1.549  -2.812  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.631  -0.932  -1.947  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.142  -0.252  -0.821  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.191   0.266   0.069  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.142  -0.843   0.279  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.500  -0.693   0.427  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.312  -1.805   0.758  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.683  -1.584   0.893  1.00  0.00           C  
HETATM   19  O5  UNL     1      -7.448  -2.722   1.229  1.00  0.00           O  
HETATM   20  C15 UNL     1      -7.283  -0.376   0.725  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.471   0.715   0.394  1.00  0.00           C  
HETATM   22  O6  UNL     1      -7.022   1.952   0.207  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.123   0.526   0.258  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.195   1.632  -0.083  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.448   2.773   0.292  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.037   1.170  -0.870  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.258   2.266  -1.245  1.00  0.00           O  
HETATM   28  C20 UNL     1       0.193  -0.163  -0.517  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.005   0.494   0.537  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.732   1.989   0.722  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.415   2.335   1.370  1.00  0.00           O  
HETATM   32  C23 UNL     1       3.528   0.198   2.079  1.00  0.00           C  
HETATM   33  C24 UNL     1       4.679  -0.125   2.760  1.00  0.00           C  
HETATM   34  C25 UNL     1       5.863  -0.346   2.117  1.00  0.00           C  
HETATM   35  O10 UNL     1       7.031  -0.686   2.817  1.00  0.00           O  
HETATM   36  H1  UNL     1       8.370  -1.311  -1.292  1.00  0.00           H  
HETATM   37  H2  UNL     1       8.323   0.479  -1.198  1.00  0.00           H  
HETATM   38  H3  UNL     1       6.966  -0.357  -1.963  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.792   0.177  -1.013  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.514   1.385  -0.809  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.459  -2.020  -3.189  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.180  -2.060  -3.663  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.679  -1.003  -2.121  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.003   0.608   1.028  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.874  -2.773   0.900  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.829  -3.280   0.446  1.00  0.00           H  
HETATM   47  H12 UNL     1      -8.323  -0.228   0.828  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.522   2.758  -0.048  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.348   0.593  -1.725  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.473   1.963  -1.780  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.995  -0.046   1.477  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.580   2.446   1.327  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.830   2.526  -0.268  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.416   1.879   2.268  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.613   0.370   2.611  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.687  -0.218   3.854  1.00  0.00           H  
HETATM   57  H22 UNL     1       7.854  -0.889   2.269  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   39
CONECT    5    6   32   32
CONECT    6    7   29   40
CONECT    7    8
CONECT    8    9    9   28
CONECT    9   10   11
CONECT   10   41
CONECT   11   12   12   42
CONECT   12   13   43
CONECT   13   14   28   28
CONECT   14   15   26   44
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   45
CONECT   18   19   20   20
CONECT   19   46
CONECT   20   21   47
CONECT   21   22   23   23
CONECT   22   48
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   49
CONECT   27   50
CONECT   28   29
CONECT   29   30   51
CONECT   30   31   52   53
CONECT   31   54
CONECT   32   33   55
CONECT   33   34   34   56
CONECT   34   35
CONECT   35   57
END

HMDB0033323
     RDKit          3D
Isosilychristin
 57 61  0  0  0  0  0  0  0  0999 V2000
    7.6694   -0.4527   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996   -0.4450    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960   -0.2313    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329    0.0914    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.3102    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    0.5129   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -0.6320   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -0.8011   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -1.4869   -2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.1056   -3.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -1.5492   -2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.9317   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -0.2521   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.2662    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -0.8433    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -0.6932    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -1.8049    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832   -1.5845    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480   -2.7220    1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834   -0.3759    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4707    0.7153    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0218    1.9524    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226    0.5258    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    1.6325   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479    2.7732    0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.1702   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    2.2659   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.1629   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    0.4938    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    1.9893    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    2.3350    1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    0.1982    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -0.1254    2.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633   -0.3455    2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0309   -0.6864    2.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701   -1.3113   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3227    0.4790   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.3570   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    0.1770   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.3846   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -2.0198   -3.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.0599   -3.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -1.0030   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    0.6076    1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741   -2.7726    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291   -3.2801    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3231   -0.2283    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    2.7580   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.5932   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    1.9635   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.0457    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802    2.4457    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    2.5262   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.8791    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    0.3700    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.2181    3.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -0.8887    2.2693 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
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 29 30  1  0
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  5 32  2  0
 32 33  1  0
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 34 35  1  0
 34  3  1  0
 29  6  1  0
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 23 16  1  0
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  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isosilychristin hexaacetate	HMDB

Chemical Formula

C₂₅H₂₂O₁₀

Average Molecular Weight

482.4362

Monoisotopic Molecular Weight

482.121296924

IUPAC Name

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

Traditional Name

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

CAS Registry Number

77182-66-2

SMILES

COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=C2C1CO

InChI Identifier

InChI=1S/C25H22O10/c1-33-17-6-10(2-4-14(17)28)23-13(9-26)19-12(3-5-15(29)25(19)35-23)24-22(32)21(31)20-16(30)7-11(27)8-18(20)34-24/h2-8,13,22-24,26-30,32H,9H2,1H3

InChI Key

QYCJAWYDGRZSTO-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
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanonol
Flavanone
7-hydroxyflavonoid
Flavan
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Chromane
Coumaran
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033323)
Cytoplasm (HMDB: HMDB0033323)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033323)

Source

Exogenous

Food

Food (HMDB: HMDB0033323)

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: HMDB0033323)
Coffea (HMDB: HMDB0033323)

Not Available

Nutrient (HMDB: HMDB0033323)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	155 - 157 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	2.01	ALOGPS
logP	2.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.43 m³·mol⁻¹	ChemAxon
Polarizability	47.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.415	31661259
DarkChem	[M-H]-	207.114	31661259
DeepCCS	[M+H]+	202.472	30932474
DeepCCS	[M-H]-	200.076	30932474
DeepCCS	[M-2H]-	232.96	30932474
DeepCCS	[M+Na]+	208.384	30932474
AllCCS	[M+H]+	215.2	32859911
AllCCS	[M+H-H2O]+	212.9	32859911
AllCCS	[M+NH4]+	217.4	32859911
AllCCS	[M+Na]+	218.0	32859911
AllCCS	[M-H]-	213.6	32859911
AllCCS	[M+Na-2H]-	214.3	32859911
AllCCS	[M+HCOO]-	215.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isosilychristin	COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=C2C1CO	5490.9	Standard polar	33892256
Isosilychristin	COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=C2C1CO	4018.7	Standard non polar	33892256
Isosilychristin	COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=C2C1CO	4579.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isosilychristin,1TMS,isomer #1	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C	4601.1	Semi standard non polar	33892256
Isosilychristin,1TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4607.8	Semi standard non polar	33892256
Isosilychristin,1TMS,isomer #3	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4626.2	Semi standard non polar	33892256
Isosilychristin,1TMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4623.1	Semi standard non polar	33892256
Isosilychristin,1TMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O	4543.2	Semi standard non polar	33892256
Isosilychristin,1TMS,isomer #6	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O	4598.6	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C	4437.9	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #10	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4487.5	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #11	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O	4381.8	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #12	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O	4436.7	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #13	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O	4396.7	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #14	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O	4406.7	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #15	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O	4324.9	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #2	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C	4471.4	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #3	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C	4450.5	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C	4368.2	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4395.7	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4470.6	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4460.2	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #8	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O	4378.5	Semi standard non polar	33892256
Isosilychristin,2TMS,isomer #9	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O	4394.5	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C	4343.9	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #10	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4197.3	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #11	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4360.9	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #12	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O	4260.8	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #13	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O	4278.2	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #14	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O	4284.2	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #15	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O	4268.0	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #16	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O	4187.2	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #17	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O	4292.0	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #18	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O	4313.1	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #19	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O	4207.4	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C	4348.3	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #20	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O	4210.5	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C	4271.7	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4267.9	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C	4383.0	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #6	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C	4268.0	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #7	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4297.0	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #8	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C	4294.3	Semi standard non polar	33892256
Isosilychristin,3TMS,isomer #9	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4279.4	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C	4272.7	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #10	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4123.9	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #11	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O	4205.2	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #12	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O	4210.1	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #13	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O	4106.3	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #14	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O	4105.3	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #15	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O	4153.8	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C	4182.9	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4179.8	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C	4206.5	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #5	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4186.9	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4104.0	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #7	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C	4222.0	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #8	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4229.8	Semi standard non polar	33892256
Isosilychristin,4TMS,isomer #9	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4128.4	Semi standard non polar	33892256
Isosilychristin,5TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C	4148.6	Semi standard non polar	33892256
Isosilychristin,5TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4150.5	Semi standard non polar	33892256
Isosilychristin,5TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4057.6	Semi standard non polar	33892256
Isosilychristin,5TMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4052.8	Semi standard non polar	33892256
Isosilychristin,5TMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4094.9	Semi standard non polar	33892256
Isosilychristin,5TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)=C3C2CO[Si](C)(C)C)=CC=C1O	4084.8	Semi standard non polar	33892256
Isosilychristin,1TBDMS,isomer #1	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4860.4	Semi standard non polar	33892256
Isosilychristin,1TBDMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4869.1	Semi standard non polar	33892256
Isosilychristin,1TBDMS,isomer #3	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4848.0	Semi standard non polar	33892256
Isosilychristin,1TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4871.4	Semi standard non polar	33892256
Isosilychristin,1TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O	4845.5	Semi standard non polar	33892256
Isosilychristin,1TBDMS,isomer #6	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4859.4	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4969.6	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #10	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4973.2	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #11	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O	4903.3	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #12	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4941.0	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #13	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O	4927.4	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #14	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4943.5	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #15	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4860.0	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #2	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4958.3	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #3	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4975.7	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4914.6	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4937.1	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4962.0	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O	4980.9	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #8	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O	4920.6	Semi standard non polar	33892256
Isosilychristin,2TBDMS,isomer #9	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4941.1	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5070.7	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #10	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4926.7	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #11	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O	5072.0	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #12	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O	4977.7	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #13	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5014.1	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #14	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O	4997.3	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #15	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5017.6	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #16	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4916.7	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #17	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O	4997.3	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #18	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5028.7	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #19	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4928.6	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5091.4	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #20	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4923.5	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5003.1	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5026.9	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5085.1	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #6	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4990.8	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #7	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5031.2	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #8	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5009.9	Semi standard non polar	33892256
Isosilychristin,3TBDMS,isomer #9	COC1=CC(C2OC3=C(O)C=CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5027.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isosilychristin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0222900000-26c541faf8785c0ceded	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosilychristin GC-MS (3 TMS) - 70eV, Positive	splash10-003r-0000409000-9970fd3a2ccaddd06dad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosilychristin 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 - Isosilychristin 10V, Positive-QTOF	splash10-0159-0110900000-6a6767008316422f31de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 20V, Positive-QTOF	splash10-0gb9-0542900000-83fd6b3c004c30c0d622	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 40V, Positive-QTOF	splash10-0udi-0900000000-853fa38d9b025f4dbfb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 10V, Negative-QTOF	splash10-001i-0100900000-5e1ee5f1c3a83559a124	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 20V, Negative-QTOF	splash10-0ue9-0411900000-250bfe9e6bf13a94d625	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 40V, Negative-QTOF	splash10-0a70-1910400000-ba3fdc98b2320f029c59	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 10V, Positive-QTOF	splash10-001i-0000900000-6e1f1cdf5a79875365f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 20V, Positive-QTOF	splash10-0uea-0900400000-30fd2b5c32600950942e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 40V, Positive-QTOF	splash10-0udi-0902000000-9511c2921c599425355f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 10V, Negative-QTOF	splash10-001i-0000900000-0b2b3bcd8db2872500de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 20V, Negative-QTOF	splash10-0f89-0900800000-965999825ffc8dfb3c78	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosilychristin 40V, Negative-QTOF	splash10-004i-0409000000-7b2f0cf49ed015316b2d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011350

KNApSAcK ID

C00008663

Chemspider ID

35013588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14849116

PDB ID

Not Available

ChEBI ID

176166

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

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

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

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

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

Showing metabocard for Isosilychristin (HMDB0033323)

MOL for HMDB0033323 (Isosilychristin)

3D MOL for HMDB0033323 (Isosilychristin)

3D SDF for HMDB0033323 (Isosilychristin)

3D-SDF for HMDB0033323 (Isosilychristin)

PDB for HMDB0033323 (Isosilychristin)

3D PDB for HMDB0033323 (Isosilychristin)

SMILES for HMDB0033323 (Isosilychristin)

INCHI for HMDB0033323 (Isosilychristin)

Structure for HMDB0033323 (Isosilychristin)

3D Structure for HMDB0033323 (Isosilychristin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions