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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:47 UTC

Update Date

2022-03-07 02:52:36 UTC

HMDB ID

HMDB0030585

Secondary Accession Numbers

HMDB30585

Metabolite Identification

Common Name

Silymonin

Description

Silymonin belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group. Based on a literature review very few articles have been published on Silymonin.

Structure

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


  Mrv0541 05061305222D          

 34 39  0  0  0  0            999 V2000
    3.8036   -4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    4.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -3.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -3.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    4.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    4.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    3.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -3.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    0.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    1.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  2  0  0  0  0
 20  6  2  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  2  0  0  0  0
 30 24  2  0  0  0  0
 31 25  1  0  0  0  0
 32  1  1  0  0  0  0
 32 19  1  0  0  0  0
 33  9  1  0  0  0  0
 33 25  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END

HMDB0030585
     RDKit          3D
Silymonin
 58 63  0  0  0  0  0  0  0  0999 V2000
    4.8072    3.2006   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    2.1998    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658    0.9920    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.7623    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.4203    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -0.7727    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    0.3626    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.1900    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.4939    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.7516    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -1.8578    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.5888    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.1578    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    0.1777    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097    0.9796    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    1.1256    2.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543    1.6637    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.5467   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999    2.2235   -2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873    0.7193   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    0.0298   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -0.7859   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -1.5224   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.6230   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.9617   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.5387   -2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -0.2543   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.0652   -2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    0.8347   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    1.9793   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -1.3601    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -1.1838    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    0.0268    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550    0.2518    1.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    3.3698    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    2.8540   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    4.1102   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    1.5191    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -1.4965    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    1.1930    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.5274    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -0.3919    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -2.3479    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -2.7372   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -2.6176    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -2.1274    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591    0.6754    3.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    2.3030    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    3.1533   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956    0.6444   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -2.4155   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -2.6631   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -1.7123   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006   -0.1581   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -0.6400   -3.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -2.3277    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -1.9576    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358   -0.4350    2.1893 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  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
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 24  6  1  0
 29  7  1  0
 22 10  1  0
 27 23  1  0
 21 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END


  Mrv0541 05061305222D          

 34 39  0  0  0  0            999 V2000
    3.8036   -4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    4.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -3.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -3.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    4.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    4.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    3.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -3.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    0.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    1.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  2  0  0  0  0
 20  6  2  0  0  0  0
 21 10  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  2  0  0  0  0
 30 24  2  0  0  0  0
 31 25  1  0  0  0  0
 32  1  1  0  0  0  0
 32 19  1  0  0  0  0
 33  9  1  0  0  0  0
 33 25  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030585

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O9/c1-32-19-4-10(2-3-15(19)27)21-13-7-12(23-14(21)9-33-25(23,31)24(13)30)18-8-17(29)22-16(28)5-11(26)6-20(22)34-18/h2-6,12-14,18,21,23,26-28,31H,7-9H2,1H3

> <INCHI_KEY>
PGVCJDNRHYVFET-UHFFFAOYSA-N

> <FORMULA>
C25H24O9

> <MOLECULAR_WEIGHT>
468.4527

> <EXACT_MASS>
468.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83296656514217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.0³,⁷]decan-2-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.820171785666667

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.679026822275954

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.921587541329487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8609219998492756

> <JCHEM_POLAR_SURFACE_AREA>
142.74999999999997

> <JCHEM_REFRACTIVITY>
117.39429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.0³,⁷]decan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030585
     RDKit          3D
Silymonin
 58 63  0  0  0  0  0  0  0  0999 V2000
    4.8072    3.2006   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    2.1998    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658    0.9920    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.7623    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.4203    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -0.7727    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    0.3626    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.1900    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.4939    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.7516    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -1.8578    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.5888    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.1578    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    0.1777    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097    0.9796    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    1.1256    2.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543    1.6637    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.5467   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999    2.2235   -2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873    0.7193   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    0.0298   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -0.7859   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -1.5224   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.6230   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.9617   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.5387   -2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -0.2543   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.0652   -2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    0.8347   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    1.9793   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -1.3601    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -1.1838    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    0.0268    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550    0.2518    1.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    3.3698    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    2.8540   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    4.1102   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    1.5191    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -1.4965    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    1.1930    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.5274    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -0.3919    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -2.3479    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -2.7372   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -2.6176    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -2.1274    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591    0.6754    3.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    2.3030    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    3.1533   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956    0.6444   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -2.4155   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -2.6631   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -1.7123   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006   -0.1581   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -0.6400   -3.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -2.3277    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -1.9576    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358   -0.4350    2.1893 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  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
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 24  6  1  0
 29  7  1  0
 22 10  1  0
 27 23  1  0
 21 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  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       7.100  -8.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.511  -3.907   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.354  -5.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.164  -4.178   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.068   8.189   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.834   5.634   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.171   0.523   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.408   4.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.459  -1.189   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.916  -3.277   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.189   7.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.174   1.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.370  -0.848   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.954  -0.575   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.603  -6.341   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.593   7.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.763   5.806   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.529   3.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.008  -5.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.359   5.192   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.072  -1.745   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.238   6.248   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.702   1.087   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.266   0.293   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.359   0.616   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.664   7.575   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.447  -7.873   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.472   8.803   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.643   6.863   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.945   1.181   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.914   2.090   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.256  -6.612   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.815   0.224   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.004   3.693   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2    3   10                                                       
CONECT    3    2   15                                                       
CONECT    4   10   19                                                       
CONECT    5   11   16                                                       
CONECT    6   11   20                                                       
CONECT    7   12   13                                                       
CONECT    8   17   18                                                       
CONECT    9   14   33                                                       
CONECT   10    2    4   21                                                  
CONECT   11    5    6   26                                                  
CONECT   12    7   18   23                                                  
CONECT   13    7   21   24                                                  
CONECT   14    9   21   23                                                  
CONECT   15    3   19   27                                                  
CONECT   16    5   22   28                                                  
CONECT   17    8   22   29                                                  
CONECT   18    8   12   34                                                  
CONECT   19    4   15   32                                                  
CONECT   20    6   22   34                                                  
CONECT   21   10   13   14                                                  
CONECT   22   16   17   20                                                  
CONECT   23   12   14   25                                                  
CONECT   24   13   25   30                                                  
CONECT   25   23   24   31   33                                             
CONECT   26   11                                                            
CONECT   27   15                                                            
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32    1   19                                                       
CONECT   33    9   25                                                       
CONECT   34   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0030585
HETATM    1  C1  UNL     1       4.807   3.201  -0.183  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.560   2.200   0.463  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.966   0.992   0.829  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.645   0.762   0.566  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.032  -0.420   0.916  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.638  -0.773   0.669  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.687   0.363   0.619  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.681  -0.190   1.065  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.825  -1.494   0.323  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.277  -1.752   0.052  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.945  -1.858   1.427  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.594  -0.589   1.799  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.493  -0.158   2.960  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.357   0.178   0.826  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.410   0.980   1.165  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.838   1.126   2.458  1.00  0.00           O  
HETATM   17  C14 UNL     1      -6.054   1.664   0.122  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.662   1.547  -1.188  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.300   2.224  -2.220  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.587   0.719  -1.482  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.924   0.030  -0.497  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.871  -0.786  -0.744  1.00  0.00           O  
HETATM   23  C18 UNL     1      -0.034  -1.522  -0.932  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.478  -1.623  -0.598  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.092  -0.962  -1.785  1.00  0.00           C  
HETATM   26  O6  UNL     1       1.072  -0.539  -2.617  1.00  0.00           O  
HETATM   27  C21 UNL     1       0.020  -0.254  -1.726  1.00  0.00           C  
HETATM   28  O7  UNL     1      -1.137   0.065  -2.412  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.443   0.835  -0.796  1.00  0.00           C  
HETATM   30  O8  UNL     1       0.577   1.979  -1.146  1.00  0.00           O  
HETATM   31  C23 UNL     1       3.833  -1.360   1.549  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.153  -1.184   1.835  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.722   0.027   1.460  1.00  0.00           C  
HETATM   34  O9  UNL     1       7.055   0.252   1.728  1.00  0.00           O  
HETATM   35  H1  UNL     1       3.871   3.370   0.360  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.569   2.854  -1.228  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.448   4.110  -0.236  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.055   1.519   0.082  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.338  -1.496   1.494  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.904   1.193   1.289  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.477   0.527   0.874  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.575  -0.392   2.154  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.411  -2.348   0.954  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.411  -2.737  -0.483  1.00  0.00           H  
HETATM   45  H11 UNL     1      -3.752  -2.618   1.318  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.212  -2.127   2.197  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.459   0.675   3.237  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.891   2.303   0.381  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.956   3.153  -2.471  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.296   0.644  -2.536  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.288  -2.415  -1.517  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.773  -2.663  -0.437  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.685  -1.712  -2.406  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.801  -0.158  -1.543  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.271  -0.640  -3.095  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.402  -2.328   1.854  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.730  -1.958   2.333  1.00  0.00           H  
HETATM   58  H24 UNL     1       7.636  -0.435   2.189  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   24   39
CONECT    7    8   29   40
CONECT    8    9   41   42
CONECT    9   10   23   43
CONECT   10   11   22   44
CONECT   11   12   45   46
CONECT   12   13   13   14
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   47
CONECT   17   18   18   48
CONECT   18   19   20
CONECT   19   49
CONECT   20   21   21   50
CONECT   21   22
CONECT   23   24   27   51
CONECT   24   25   52
CONECT   25   26   53   54
CONECT   26   27
CONECT   27   28   29
CONECT   28   55
CONECT   29   30   30
CONECT   31   32   56
CONECT   32   33   33   57
CONECT   33   34
CONECT   34   58
END

HMDB0030585
     RDKit          3D
Silymonin
 58 63  0  0  0  0  0  0  0  0999 V2000
    4.8072    3.2006   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    2.1998    0.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658    0.9920    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.7623    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -0.4203    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -0.7727    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868    0.3626    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -0.1900    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.4939    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773   -1.7516    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -1.8578    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -0.5888    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.1578    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3569    0.1777    0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4097    0.9796    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8381    1.1256    2.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543    1.6637    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.5467   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999    2.2235   -2.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873    0.7193   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    0.0298   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -0.7859   -0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -1.5224   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.6230   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.9617   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.5387   -2.6173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -0.2543   -1.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373    0.0652   -2.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    0.8347   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    1.9793   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -1.3601    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -1.1838    1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    0.0268    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550    0.2518    1.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    3.3698    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    2.8540   -1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    4.1102   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    1.5191    0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -1.4965    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    1.1930    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.5274    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -0.3919    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -2.3479    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -2.7372   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -2.6176    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -2.1274    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591    0.6754    3.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8907    2.3030    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    3.1533   -2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956    0.6444   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -2.4155   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -2.6631   -0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -1.7123   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006   -0.1581   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -0.6400   -3.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -2.3277    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -1.9576    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358   -0.4350    2.1893 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  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
  9 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
  5 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 24  6  1  0
 29  7  1  0
 22 10  1  0
 27 23  1  0
 21 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 28 55  1  0
 31 56  1  0
 32 57  1  0
 34 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Silymonin	HMDB
Ribosomal protein L7-L12	HMDB
RPLL Protein	MeSH
Ribosomal protein L12	MeSH
L7-L12 Protein	MeSH
Protein L7-L12	MeSH
Ribosomal a-protein	MeSH

Chemical Formula

C₂₅H₂₄O₉

Average Molecular Weight

468.4527

Monoisotopic Molecular Weight

468.142032366

IUPAC Name

8-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.0³,⁷]decan-2-one

Traditional Name

8-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.0³,⁷]decan-2-one

CAS Registry Number

70815-31-5

SMILES

COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C25H24O9/c1-32-19-4-10(2-3-15(19)27)21-13-7-12(23-14(21)9-33-25(23,31)24(13)30)18-8-17(29)22-16(28)5-11(26)6-20(22)34-18/h2-6,12-14,18,21,23,26-28,31H,7-9H2,1H3

InChI Key

PGVCJDNRHYVFET-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexylphenols. Cyclohexylphenols are compounds containing a cyclohexane lined to a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cyclohexylphenols

Direct Parent

Cyclohexylphenols

Alternative Parents

Substituents

Cyclohexylphenol
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Oxepane
Phenol
Cyclic alcohol
Tetrahydrofuran
Vinylogous acid
Ketone
Hemiacetal
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030585)

Cellular substructure

Membrane (HMDB: HMDB0030585)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030585)

Source

Endogenous

Endogenous (HMDB: HMDB0030585)

Plant

Plant (HMDB: HMDB0030585)
Coffea (HMDB: HMDB0030585)

Exogenous

Food

Food (HMDB: HMDB0030585)

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	258 - 260 °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	0.21 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.82	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.39 m³·mol⁻¹	ChemAxon
Polarizability	46.83 Å³	ChemAxon
Number of Rings	6	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]+	210.516	31661259
DarkChem	[M-H]-	205.878	31661259
DeepCCS	[M+H]+	202.755	30932474
DeepCCS	[M-H]-	200.359	30932474
DeepCCS	[M-2H]-	233.328	30932474
DeepCCS	[M+Na]+	208.727	30932474
AllCCS	[M+H]+	211.0	32859911
AllCCS	[M+H-H2O]+	208.7	32859911
AllCCS	[M+NH4]+	213.1	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	213.0	32859911
AllCCS	[M+Na-2H]-	213.8	32859911
AllCCS	[M+HCOO]-	214.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Silymonin	COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1CC(=O)C2=C(O)C=C(O)C=C2O1	5241.1	Standard polar	33892256
Silymonin	COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1CC(=O)C2=C(O)C=C(O)C=C2O1	3871.0	Standard non polar	33892256
Silymonin	COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1CC(=O)C2=C(O)C=C(O)C=C2O1	4428.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Silymonin,1TMS,isomer #1	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4227.2	Semi standard non polar	33892256
Silymonin,1TMS,isomer #2	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4204.7	Semi standard non polar	33892256
Silymonin,1TMS,isomer #3	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C4C2COC4(O)C3=O)=CC=C1O	4236.3	Semi standard non polar	33892256
Silymonin,1TMS,isomer #4	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C4C2COC4(O)C3=O)=CC=C1O	4296.7	Semi standard non polar	33892256
Silymonin,1TMS,isomer #5	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(O)C=C(O)C=C4O2)C3)=CC=C1O	4162.9	Semi standard non polar	33892256
Silymonin,2TMS,isomer #1	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4126.9	Semi standard non polar	33892256
Silymonin,2TMS,isomer #10	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O2)C3)=CC=C1O	4150.9	Semi standard non polar	33892256
Silymonin,2TMS,isomer #2	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4209.3	Semi standard non polar	33892256
Silymonin,2TMS,isomer #3	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4127.9	Semi standard non polar	33892256
Silymonin,2TMS,isomer #4	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(O)C=C(O)C=C4O2)C3)=CC=C1O[Si](C)(C)C	4043.8	Semi standard non polar	33892256
Silymonin,2TMS,isomer #5	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4120.1	Semi standard non polar	33892256
Silymonin,2TMS,isomer #6	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4176.7	Semi standard non polar	33892256
Silymonin,2TMS,isomer #7	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2CC(=O)C4=C(O)C=C(O)C=C4O2)C3)=CC=C1O	4089.8	Semi standard non polar	33892256
Silymonin,2TMS,isomer #8	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C4C2COC4(O)C3=O)=CC=C1O	4181.7	Semi standard non polar	33892256
Silymonin,2TMS,isomer #9	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(C=C(O)C=C4O[Si](C)(C)C)O2)C3)=CC=C1O	4053.7	Semi standard non polar	33892256
Silymonin,3TMS,isomer #1	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4152.6	Semi standard non polar	33892256
Silymonin,3TMS,isomer #10	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)O2)C3)=CC=C1O	4072.4	Semi standard non polar	33892256
Silymonin,3TMS,isomer #2	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4090.3	Semi standard non polar	33892256
Silymonin,3TMS,isomer #3	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(C=C(O)C=C4O[Si](C)(C)C)O2)C3)=CC=C1O[Si](C)(C)C	4005.5	Semi standard non polar	33892256
Silymonin,3TMS,isomer #4	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4147.1	Semi standard non polar	33892256
Silymonin,3TMS,isomer #5	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O2)C3)=CC=C1O[Si](C)(C)C	4078.8	Semi standard non polar	33892256
Silymonin,3TMS,isomer #6	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2CC(=O)C4=C(O)C=C(O)C=C4O2)C3)=CC=C1O[Si](C)(C)C	4035.6	Semi standard non polar	33892256
Silymonin,3TMS,isomer #7	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4132.0	Semi standard non polar	33892256
Silymonin,3TMS,isomer #8	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2CC(=O)C4=C(C=C(O)C=C4O[Si](C)(C)C)O2)C3)=CC=C1O	4025.3	Semi standard non polar	33892256
Silymonin,3TMS,isomer #9	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O2)C3)=CC=C1O	4077.1	Semi standard non polar	33892256
Silymonin,4TMS,isomer #1	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4134.4	Semi standard non polar	33892256
Silymonin,4TMS,isomer #2	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)O2)C3)=CC=C1O[Si](C)(C)C	4053.8	Semi standard non polar	33892256
Silymonin,4TMS,isomer #3	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2CC(=O)C4=C(C=C(O)C=C4O[Si](C)(C)C)O2)C3)=CC=C1O[Si](C)(C)C	4013.6	Semi standard non polar	33892256
Silymonin,4TMS,isomer #4	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O2)C3)=CC=C1O[Si](C)(C)C	4052.9	Semi standard non polar	33892256
Silymonin,4TMS,isomer #5	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2CC(=O)C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)O2)C3)=CC=C1O	4039.5	Semi standard non polar	33892256
Silymonin,5TMS,isomer #1	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2CC(=O)C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)O2)C3)=CC=C1O[Si](C)(C)C	4050.7	Semi standard non polar	33892256
Silymonin,5TMS,isomer #1	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2CC(=O)C4=C(C=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)O2)C3)=CC=C1O[Si](C)(C)C	3955.7	Standard non polar	33892256
Silymonin,1TBDMS,isomer #1	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4506.9	Semi standard non polar	33892256
Silymonin,1TBDMS,isomer #2	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4494.9	Semi standard non polar	33892256
Silymonin,1TBDMS,isomer #3	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C4C2COC4(O)C3=O)=CC=C1O	4504.0	Semi standard non polar	33892256
Silymonin,1TBDMS,isomer #4	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C4C2COC4(O)C3=O)=CC=C1O	4560.6	Semi standard non polar	33892256
Silymonin,1TBDMS,isomer #5	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(O)C=C(O)C=C4O2)C3)=CC=C1O	4444.9	Semi standard non polar	33892256
Silymonin,2TBDMS,isomer #1	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4665.0	Semi standard non polar	33892256
Silymonin,2TBDMS,isomer #10	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O2)C3)=CC=C1O	4618.1	Semi standard non polar	33892256
Silymonin,2TBDMS,isomer #2	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4720.1	Semi standard non polar	33892256
Silymonin,2TBDMS,isomer #3	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4654.0	Semi standard non polar	33892256
Silymonin,2TBDMS,isomer #4	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(O)C=C(O)C=C4O2)C3)=CC=C1O[Si](C)(C)C(C)(C)C	4554.6	Semi standard non polar	33892256
Silymonin,2TBDMS,isomer #5	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4640.6	Semi standard non polar	33892256
Silymonin,2TBDMS,isomer #6	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4678.6	Semi standard non polar	33892256
Silymonin,2TBDMS,isomer #7	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)OCC2C4C(C2CC(=O)C4=C(O)C=C(O)C=C4O2)C3)=CC=C1O	4593.1	Semi standard non polar	33892256
Silymonin,2TBDMS,isomer #8	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)C4C2COC4(O)C3=O)=CC=C1O	4685.7	Semi standard non polar	33892256
Silymonin,2TBDMS,isomer #9	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)O2)C3)=CC=C1O	4568.6	Semi standard non polar	33892256
Silymonin,3TBDMS,isomer #1	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4842.4	Semi standard non polar	33892256
Silymonin,3TBDMS,isomer #10	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(C=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)O2)C3)=CC=C1O	4737.8	Semi standard non polar	33892256
Silymonin,3TBDMS,isomer #2	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4806.5	Semi standard non polar	33892256
Silymonin,3TBDMS,isomer #3	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)O2)C3)=CC=C1O[Si](C)(C)C(C)(C)C	4697.3	Semi standard non polar	33892256
Silymonin,3TBDMS,isomer #4	COC1=CC(C2C3CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4843.6	Semi standard non polar	33892256
Silymonin,3TBDMS,isomer #5	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O2)C3)=CC=C1O[Si](C)(C)C(C)(C)C	4759.3	Semi standard non polar	33892256
Silymonin,3TBDMS,isomer #6	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)OCC2C4C(C2CC(=O)C4=C(O)C=C(O)C=C4O2)C3)=CC=C1O[Si](C)(C)C(C)(C)C	4707.2	Semi standard non polar	33892256
Silymonin,3TBDMS,isomer #7	COC1=CC(C2C3CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4818.6	Semi standard non polar	33892256
Silymonin,3TBDMS,isomer #8	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)OCC2C4C(C2CC(=O)C4=C(C=C(O)C=C4O[Si](C)(C)C(C)(C)C)O2)C3)=CC=C1O	4708.4	Semi standard non polar	33892256
Silymonin,3TBDMS,isomer #9	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)OCC2C4C(C2CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O2)C3)=CC=C1O	4748.7	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 - Silymonin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-1440900000-15e02e0b4d800704631a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silymonin GC-MS (3 TMS) - 70eV, Positive	splash10-02or-1402009000-a4739d56474aa34c20b8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silymonin 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 - Silymonin 10V, Positive-QTOF	splash10-014i-0102900000-af1c697a5ab249dddf11	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 20V, Positive-QTOF	splash10-0udi-0624900000-d7f67141d2a15c3f438a	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 40V, Positive-QTOF	splash10-0hg2-1794100000-0244f233e45f3d9ee1d9	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 10V, Negative-QTOF	splash10-014i-0000900000-1a0d64ef2f90288f342d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 20V, Negative-QTOF	splash10-014i-0200900000-ed0fd16d68cc9e02918c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 40V, Negative-QTOF	splash10-0a4r-2712900000-fc506f31e6b5d746eff0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 10V, Positive-QTOF	splash10-014i-0002900000-76891564033c589e2387	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 20V, Positive-QTOF	splash10-014i-0004900000-0e1e9837215d76e36129	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 40V, Positive-QTOF	splash10-0fs9-2125900000-8028086058afdc0e09fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 10V, Negative-QTOF	splash10-014i-0000900000-0a5881ebe820746a753e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 20V, Negative-QTOF	splash10-014i-0000900000-afba00764b690b4ac6c2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silymonin 40V, Negative-QTOF	splash10-014i-0002900000-65b71f086bb073da356d	2021-09-25	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57530611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156051

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Silymonin (HMDB0030585)

MOL for HMDB0030585 (Silymonin)

3D MOL for HMDB0030585 (Silymonin)

3D SDF for HMDB0030585 (Silymonin)

3D-SDF for HMDB0030585 (Silymonin)

PDB for HMDB0030585 (Silymonin)

3D PDB for HMDB0030585 (Silymonin)

SMILES for HMDB0030585 (Silymonin)

INCHI for HMDB0030585 (Silymonin)

Structure for HMDB0030585 (Silymonin)

3D Structure for HMDB0030585 (Silymonin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra