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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:46 UTC

Update Date

2022-03-07 02:52:36 UTC

HMDB ID

HMDB0030584

Secondary Accession Numbers

HMDB30584

Metabolite Identification

Common Name

Silidianin

Description

Silidianin, also known as silidianin, inn, belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. Based on a literature review a significant number of articles have been published on Silidianin.

Structure

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

  Mrv0541 05061305222D          

 35 40  0  0  0  0            999 V2000
    3.9715   -4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    3.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    4.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    3.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -4.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    4.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    3.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    0.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    1.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  4  1  0  0  0  0
 16 14  2  0  0  0  0
 17  6  2  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 10  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 24  2  0  0  0  0
 32 25  1  0  0  0  0
 33  1  1  0  0  0  0
 33 16  1  0  0  0  0
 34  8  1  0  0  0  0
 34 25  1  0  0  0  0
 35 17  1  0  0  0  0
 35 23  1  0  0  0  0
M  END

HMDB0030584
     RDKit          3D
Silidianin
 59 64  0  0  0  0  0  0  0  0999 V2000
    2.5185   -3.3993   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.6976   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -1.3300   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.5083   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.8490   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.8286    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.4344   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    1.3586   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    1.3720    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.1907    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.1453   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.7326   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -0.4796   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -1.3948   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0281   -1.0844   -2.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469   -2.6063   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -2.8672   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -4.0855    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -1.9608   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -2.1759    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -3.3153    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -1.1332    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -1.3114    1.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    1.7224    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    1.3547    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    2.2873    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.4847    2.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    3.2502    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.9207    1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    3.5737    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    4.6673   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    1.3325   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    0.5232   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342   -0.8350   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222   -1.6977   -2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -3.5034   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -2.9088    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -4.4240   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -0.8981    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.7399    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    2.7880   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    0.4023   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    1.6190   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    2.2462    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    0.3707    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    0.4898   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1685   -0.1962   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -3.3132   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -4.7797    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -1.4001   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -2.0423    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    1.3714    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    0.3552    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.3250    2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    1.9002    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    4.1121    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    2.4137   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    0.9455   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -1.2936   -2.7886 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
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 25  6  1  0
 30  7  1  0
 22 10  1  0
 28 24  1  0
 19 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 29 56  1  0
 32 57  1  0
 33 58  1  0
 35 59  1  0
M  END

  Mrv0541 05061305222D          

 35 40  0  0  0  0            999 V2000
    3.9715   -4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347   -2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    3.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    4.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -3.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    3.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0296    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -4.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    4.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    3.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    0.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    1.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    1.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  4  1  0  0  0  0
 16 14  2  0  0  0  0
 17  6  2  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 10  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  1  0  0  0  0
 31 24  2  0  0  0  0
 32 25  1  0  0  0  0
 33  1  1  0  0  0  0
 33 16  1  0  0  0  0
 34  8  1  0  0  0  0
 34 25  1  0  0  0  0
 35 17  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030584

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1OC2=CC(O)=CC(O)=C2C(=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-6,11-13,18,20,22-23,26-28,30,32H,7-8H2,1H3

> <INCHI_KEY>
RYFSLTQGWPBSRH-UHFFFAOYSA-N

> <FORMULA>
C25H24O10

> <MOLECULAR_WEIGHT>
484.4521

> <EXACT_MASS>
484.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.93437263515083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.1050133250000007

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.66241575359809

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.816637723523685

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8776683247044046

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
118.73249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030584
     RDKit          3D
Silidianin
 59 64  0  0  0  0  0  0  0  0999 V2000
    2.5185   -3.3993   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.6976   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -1.3300   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.5083   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.8490   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.8286    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.4344   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    1.3586   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    1.3720    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.1907    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.1453   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.7326   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -0.4796   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -1.3948   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0281   -1.0844   -2.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469   -2.6063   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -2.8672   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -4.0855    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -1.9608   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -2.1759    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -3.3153    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -1.1332    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -1.3114    1.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    1.7224    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    1.3547    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    2.2873    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.4847    2.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    3.2502    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.9207    1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    3.5737    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    4.6673   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    1.3325   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    0.5232   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342   -0.8350   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222   -1.6977   -2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -3.5034   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -2.9088    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -4.4240   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -0.8981    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.7399    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    2.7880   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    0.4023   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    1.6190   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    2.2462    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    0.3707    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    0.4898   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1685   -0.1962   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -3.3132   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -4.7797    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -1.4001   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -2.0423    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    1.3714    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    0.3552    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.3250    2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    1.9002    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    4.1121    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    2.4137   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    0.9455   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -1.2936   -2.7886 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
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 25  6  1  0
 30  7  1  0
 22 10  1  0
 28 24  1  0
 19 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 29 56  1  0
 32 57  1  0
 33 58  1  0
 35 59  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       7.413  -8.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.611  -4.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.534  -5.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.275  -4.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.635   8.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.512   5.744   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.088   0.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.376  -1.143   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.982  -3.351   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.801   7.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.294  -0.823   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.024   1.707   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.904  -0.677   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.827  -6.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.181   7.758   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.198  -5.725   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.057   5.238   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.060  -1.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.892   6.245   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.585   1.015   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.437   5.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.148   4.227   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.313   3.220   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.284   0.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.250   0.516   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.255   7.763   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.749  -7.965   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.015   8.765   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.272   6.746   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.693   3.721   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.037   1.128   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.852   2.004   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.491  -6.562   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.692   0.257   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.768   3.726   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2    3    9                                                       
CONECT    3    2   14                                                       
CONECT    4    9   16                                                       
CONECT    5   10   15                                                       
CONECT    6   10   17                                                       
CONECT    7   11   12                                                       
CONECT    8   13   34                                                       
CONECT    9    2    4   18                                                  
CONECT   10    5    6   26                                                  
CONECT   11    7   18   24                                                  
CONECT   12    7   20   23                                                  
CONECT   13    8   18   20                                                  
CONECT   14    3   16   27                                                  
CONECT   15    5   19   28                                                  
CONECT   16    4   14   33                                                  
CONECT   17    6   19   35                                                  
CONECT   18    9   11   13                                                  
CONECT   19   15   17   21                                                  
CONECT   20   12   13   25                                                  
CONECT   21   19   22   29                                                  
CONECT   22   21   23   30                                                  
CONECT   23   12   22   35                                                  
CONECT   24   11   25   31                                                  
CONECT   25   20   24   32   34                                             
CONECT   26   10                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33    1   16                                                       
CONECT   34    8   25                                                       
CONECT   35   17   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

COMPND    HMDB0030584
HETATM    1  C1  UNL     1       2.518  -3.399  -0.386  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.557  -2.698  -0.995  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.731  -1.330  -0.974  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.843  -0.508  -0.314  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.035   0.849  -0.306  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.161   1.829   0.340  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.146   2.434  -0.651  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.114   1.359  -0.898  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.788   1.372   0.319  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.696   0.191   0.423  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.547   0.145  -0.730  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.594  -0.733  -0.773  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.804  -0.480  -1.396  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.833  -1.395  -1.414  1.00  0.00           C  
HETATM   15  O3  UNL     1      -7.028  -1.084  -2.057  1.00  0.00           O  
HETATM   16  C13 UNL     1      -5.647  -2.606  -0.789  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.433  -2.867  -0.161  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.240  -4.086   0.471  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.407  -1.961  -0.139  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.135  -2.176   0.493  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.910  -3.315   1.004  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.051  -1.133   0.586  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.517  -1.311   1.876  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.044   1.722   1.550  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.439   1.355   1.541  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.846   2.287   2.703  1.00  0.00           C  
HETATM   27  O7  UNL     1       1.251   3.485   2.360  1.00  0.00           O  
HETATM   28  C21 UNL     1       0.162   3.250   1.550  1.00  0.00           C  
HETATM   29  O8  UNL     1      -0.946   3.921   1.985  1.00  0.00           O  
HETATM   30  C22 UNL     1       0.528   3.574   0.131  1.00  0.00           C  
HETATM   31  O9  UNL     1       0.350   4.667  -0.373  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.157   1.333  -0.991  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.047   0.523  -1.652  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.834  -0.835  -1.646  1.00  0.00           C  
HETATM   35  O10 UNL     1       5.722  -1.698  -2.310  1.00  0.00           O  
HETATM   36  H1  UNL     1       1.695  -3.503  -1.120  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.109  -2.909   0.525  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.802  -4.424  -0.070  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.990  -0.898   0.214  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.813   2.740   0.551  1.00  0.00           H  
HETATM   41  H6  UNL     1       1.641   2.788  -1.560  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.563   0.402  -1.134  1.00  0.00           H  
HETATM   43  H8  UNL     1      -0.513   1.619  -1.810  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.488   2.246   0.118  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.333   0.371   1.331  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.922   0.490  -1.883  1.00  0.00           H  
HETATM   47  H12 UNL     1      -7.168  -0.196  -2.518  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.462  -3.313  -0.812  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.975  -4.780   0.476  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.318  -1.400  -0.171  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.146  -2.042   1.891  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.463   1.371   2.489  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.656   0.355   1.882  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.927   2.325   2.823  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.308   1.900   3.605  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.593   4.112   1.269  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.343   2.414  -1.006  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.902   0.946  -2.168  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.516  -1.294  -2.789  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   25   40
CONECT    7    8   30   41
CONECT    8    9   42   43
CONECT    9   10   24   44
CONECT   10   11   22   45
CONECT   11   12
CONECT   12   13   13   19
CONECT   13   14   46
CONECT   14   15   16   16
CONECT   15   47
CONECT   16   17   48
CONECT   17   18   19   19
CONECT   18   49
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   50
CONECT   23   51
CONECT   24   25   28   52
CONECT   25   26   53
CONECT   26   27   54   55
CONECT   27   28
CONECT   28   29   30
CONECT   29   56
CONECT   30   31   31
CONECT   32   33   57
CONECT   33   34   34   58
CONECT   34   35
CONECT   35   59
END

HMDB0030584
     RDKit          3D
Silidianin
 59 64  0  0  0  0  0  0  0  0999 V2000
    2.5185   -3.3993   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -2.6976   -0.9954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -1.3300   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.5083   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    0.8490   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.8286    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    2.4344   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    1.3586   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    1.3720    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.1907    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    0.1453   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.7326   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -0.4796   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8326   -1.3948   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0281   -1.0844   -2.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469   -2.6063   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -2.8672   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -4.0855    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -1.9608   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -2.1759    0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -3.3153    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513   -1.1332    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -1.3114    1.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    1.7224    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    1.3547    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    2.2873    2.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.4847    2.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    3.2502    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    3.9207    1.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    3.5737    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    4.6673   -0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    1.3325   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    0.5232   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342   -0.8350   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7222   -1.6977   -2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -3.5034   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -2.9088    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -4.4240   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -0.8981    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    2.7399    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    2.7880   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    0.4023   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    1.6190   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    2.2462    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329    0.3707    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216    0.4898   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1685   -0.1962   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -3.3132   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -4.7797    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -1.4001   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -2.0423    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    1.3714    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    0.3552    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.3250    2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    1.9002    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925    4.1121    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425    2.4137   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    0.9455   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156   -1.2936   -2.7886 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
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 25  6  1  0
 30  7  1  0
 22 10  1  0
 28 24  1  0
 19 12  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 29 56  1  0
 32 57  1  0
 33 58  1  0
 35 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Silidianin, inn	HMDB
Silidianina	HMDB
Silidianine	HMDB
Silidianinum	HMDB
Silybum substance e5	HMDB

Chemical Formula

C₂₅H₂₄O₁₀

Average Molecular Weight

484.4521

Monoisotopic Molecular Weight

484.136946988

IUPAC Name

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

Traditional Name

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

CAS Registry Number

29782-68-1

SMILES

COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1OC2=CC(O)=CC(O)=C2C(=O)C1O

InChI Identifier

InChI=1S/C25H24O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-6,11-13,18,20,22-23,26-28,30,32H,7-8H2,1H3

InChI Key

RYFSLTQGWPBSRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030584)
Cytoplasm (HMDB: HMDB0030584)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030584)

Source

Endogenous

Endogenous (HMDB: HMDB0030584)

Plant

Plant (HMDB: HMDB0030584)
Coffea (HMDB: HMDB0030584)

Exogenous

Food

Food (HMDB: HMDB0030584)

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)

Exogenous (HMDB: HMDB0030584)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 °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	0.65 g/L	ALOGPS
logP	1.7	ALOGPS
logP	2.11	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	118.73 m³·mol⁻¹	ChemAxon
Polarizability	45.93 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	212.352	31661259
DarkChem	[M-H]-	208.099	31661259
DeepCCS	[M+H]+	204.467	30932474
DeepCCS	[M-H]-	202.072	30932474
DeepCCS	[M-2H]-	234.955	30932474
DeepCCS	[M+Na]+	210.38	30932474
AllCCS	[M+H]+	213.6	32859911
AllCCS	[M+H-H2O]+	211.4	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	216.1	32859911
AllCCS	[M-H]-	215.0	32859911
AllCCS	[M+Na-2H]-	215.9	32859911
AllCCS	[M+HCOO]-	217.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Silidianin	COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1OC2=CC(O)=CC(O)=C2C(=O)C1O	5299.8	Standard polar	33892256
Silidianin	COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1OC2=CC(O)=CC(O)=C2C(=O)C1O	3940.6	Standard non polar	33892256
Silidianin	COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1OC2=CC(O)=CC(O)=C2C(=O)C1O	4511.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Silidianin,1TMS,isomer #1	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4371.8	Semi standard non polar	33892256
Silidianin,1TMS,isomer #2	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4381.4	Semi standard non polar	33892256
Silidianin,1TMS,isomer #3	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O	4448.9	Semi standard non polar	33892256
Silidianin,1TMS,isomer #4	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O	4402.8	Semi standard non polar	33892256
Silidianin,1TMS,isomer #5	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O)C3=O)=CC=C1O	4282.4	Semi standard non polar	33892256
Silidianin,1TMS,isomer #6	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O)C3)=CC=C1O	4295.7	Semi standard non polar	33892256
Silidianin,2TMS,isomer #1	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4321.6	Semi standard non polar	33892256
Silidianin,2TMS,isomer #10	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O	4306.6	Semi standard non polar	33892256
Silidianin,2TMS,isomer #11	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O)C3=O)=CC=C1O	4220.6	Semi standard non polar	33892256
Silidianin,2TMS,isomer #12	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C2O)C3)=CC=C1O	4228.5	Semi standard non polar	33892256
Silidianin,2TMS,isomer #13	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O)C3=O)=CC=C1O	4206.8	Semi standard non polar	33892256
Silidianin,2TMS,isomer #14	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C2O)C3)=CC=C1O	4170.3	Semi standard non polar	33892256
Silidianin,2TMS,isomer #15	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O	4098.7	Semi standard non polar	33892256
Silidianin,2TMS,isomer #2	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4264.4	Semi standard non polar	33892256
Silidianin,2TMS,isomer #3	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4175.1	Semi standard non polar	33892256
Silidianin,2TMS,isomer #4	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4248.9	Semi standard non polar	33892256
Silidianin,2TMS,isomer #5	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C	4152.1	Semi standard non polar	33892256
Silidianin,2TMS,isomer #6	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4289.0	Semi standard non polar	33892256
Silidianin,2TMS,isomer #7	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4256.6	Semi standard non polar	33892256
Silidianin,2TMS,isomer #8	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4167.2	Semi standard non polar	33892256
Silidianin,2TMS,isomer #9	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O)C3)=CC=C1O	4189.7	Semi standard non polar	33892256
Silidianin,3TMS,isomer #1	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4248.8	Semi standard non polar	33892256
Silidianin,3TMS,isomer #10	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C	4105.3	Semi standard non polar	33892256
Silidianin,3TMS,isomer #11	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4207.1	Semi standard non polar	33892256
Silidianin,3TMS,isomer #12	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4118.6	Semi standard non polar	33892256
Silidianin,3TMS,isomer #13	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C2O)C3)=CC=C1O	4116.6	Semi standard non polar	33892256
Silidianin,3TMS,isomer #14	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4122.6	Semi standard non polar	33892256
Silidianin,3TMS,isomer #15	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C2O)C3)=CC=C1O	4094.2	Semi standard non polar	33892256
Silidianin,3TMS,isomer #16	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O	4039.0	Semi standard non polar	33892256
Silidianin,3TMS,isomer #17	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O)C3=O)=CC=C1O	4151.7	Semi standard non polar	33892256
Silidianin,3TMS,isomer #18	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C2O)C3)=CC=C1O	4132.7	Semi standard non polar	33892256
Silidianin,3TMS,isomer #19	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O	4056.0	Semi standard non polar	33892256
Silidianin,3TMS,isomer #2	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4152.7	Semi standard non polar	33892256
Silidianin,3TMS,isomer #20	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O	4044.3	Semi standard non polar	33892256
Silidianin,3TMS,isomer #3	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4232.2	Semi standard non polar	33892256
Silidianin,3TMS,isomer #4	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C	4132.2	Semi standard non polar	33892256
Silidianin,3TMS,isomer #5	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4143.7	Semi standard non polar	33892256
Silidianin,3TMS,isomer #6	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4197.6	Semi standard non polar	33892256
Silidianin,3TMS,isomer #7	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C	4096.7	Semi standard non polar	33892256
Silidianin,3TMS,isomer #8	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4119.2	Semi standard non polar	33892256
Silidianin,3TMS,isomer #9	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O[Si](C)(C)C	4030.4	Semi standard non polar	33892256
Silidianin,4TMS,isomer #1	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C	4140.3	Semi standard non polar	33892256
Silidianin,4TMS,isomer #10	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O[Si](C)(C)C	4000.8	Semi standard non polar	33892256
Silidianin,4TMS,isomer #11	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O	4111.8	Semi standard non polar	33892256
Silidianin,4TMS,isomer #12	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C2O)C3)=CC=C1O	4073.8	Semi standard non polar	33892256
Silidianin,4TMS,isomer #13	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O	4003.6	Semi standard non polar	33892256
Silidianin,4TMS,isomer #14	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O	3995.8	Semi standard non polar	33892256
Silidianin,4TMS,isomer #15	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O	4034.9	Semi standard non polar	33892256
Silidianin,4TMS,isomer #2	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4192.1	Semi standard non polar	33892256
Silidianin,4TMS,isomer #3	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C	4095.4	Semi standard non polar	33892256
Silidianin,4TMS,isomer #4	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4096.2	Semi standard non polar	33892256
Silidianin,4TMS,isomer #5	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O[Si](C)(C)C	4025.1	Semi standard non polar	33892256
Silidianin,4TMS,isomer #6	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C	4072.0	Semi standard non polar	33892256
Silidianin,4TMS,isomer #7	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4100.4	Semi standard non polar	33892256
Silidianin,4TMS,isomer #8	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O[Si](C)(C)C	4013.4	Semi standard non polar	33892256
Silidianin,4TMS,isomer #9	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C	4062.5	Semi standard non polar	33892256
Silidianin,5TMS,isomer #1	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C4C2COC4(O[Si](C)(C)C)C3=O)=CC=C1O[Si](C)(C)C	4095.9	Semi standard non polar	33892256
Silidianin,5TMS,isomer #2	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O[Si](C)(C)C	4023.7	Semi standard non polar	33892256
Silidianin,5TMS,isomer #3	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C	4056.6	Semi standard non polar	33892256
Silidianin,5TMS,isomer #4	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O[Si](C)(C)C	3995.0	Semi standard non polar	33892256
Silidianin,5TMS,isomer #5	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O[Si](C)(C)C	3980.1	Semi standard non polar	33892256
Silidianin,5TMS,isomer #6	COC1=CC(C2C3=C(O[Si](C)(C)C)C4(O[Si](C)(C)C)OCC2C4C(C2OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C2O[Si](C)(C)C)C3)=CC=C1O	4001.0	Semi standard non polar	33892256
Silidianin,1TBDMS,isomer #1	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4630.7	Semi standard non polar	33892256
Silidianin,1TBDMS,isomer #2	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4660.0	Semi standard non polar	33892256
Silidianin,1TBDMS,isomer #3	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O	4686.5	Semi standard non polar	33892256
Silidianin,1TBDMS,isomer #4	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O	4650.6	Semi standard non polar	33892256
Silidianin,1TBDMS,isomer #5	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C4C2COC4(O)C3=O)=CC=C1O	4580.7	Semi standard non polar	33892256
Silidianin,1TBDMS,isomer #6	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O)C3)=CC=C1O	4579.3	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #1	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4809.6	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #10	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O	4792.5	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #11	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C4C2COC4(O)C3=O)=CC=C1O	4749.0	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #12	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C2O)C3)=CC=C1O	4707.5	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #13	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C4C2COC4(O)C3=O)=CC=C1O	4738.9	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #14	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2O)C3)=CC=C1O	4690.0	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #15	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O[Si](C)(C)C(C)(C)C)C3)=CC=C1O	4629.6	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #2	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4778.3	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #3	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4718.1	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #4	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4782.8	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #5	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C(C)(C)C	4661.5	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #6	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4792.3	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #7	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4773.9	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #8	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4702.5	Semi standard non polar	33892256
Silidianin,2TBDMS,isomer #9	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O)C3)=CC=C1O	4703.3	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #1	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4954.6	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #10	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C(C)(C)C	4797.3	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #11	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4923.7	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #12	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4864.6	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #13	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)OCC2C4C(C2OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C2O)C3)=CC=C1O	4825.0	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #14	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O	4840.9	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #15	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2O)C3)=CC=C1O	4801.6	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #16	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O[Si](C)(C)C(C)(C)C)C3)=CC=C1O	4736.9	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #17	COC1=CC(C2C3CC(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)C4C2COC4(O)C3=O)=CC=C1O	4881.3	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #18	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2O)C3)=CC=C1O	4831.1	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #19	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C2O[Si](C)(C)C(C)(C)C)C3)=CC=C1O	4778.7	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #2	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4888.7	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #20	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2O[Si](C)(C)C(C)(C)C)C3)=CC=C1O	4752.1	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #3	COC1=CC(C2C3CC(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4943.0	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #4	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C(C)(C)C	4833.0	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #5	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C4C2COC4(O)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4875.5	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #6	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4936.6	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #7	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C2O)C3)=CC=C1O[Si](C)(C)C(C)(C)C	4800.3	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #8	COC1=CC(C2C3CC(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C4C2COC4(O[Si](C)(C)C(C)(C)C)C3=O)=CC=C1O[Si](C)(C)C(C)(C)C	4846.4	Semi standard non polar	33892256
Silidianin,3TBDMS,isomer #9	COC1=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C4(O)OCC2C4C(C2OC4=CC(O)=CC(O)=C4C(=O)C2O[Si](C)(C)C(C)(C)C)C3)=CC=C1O[Si](C)(C)C(C)(C)C	4733.9	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 - Silidianin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy0-1550900000-9117d94bfe5c901507d3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silidianin GC-MS (2 TMS) - 70eV, Positive	splash10-03di-2217059000-adb2f38eddc7007ea83c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silidianin 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 - Silidianin 10V, Positive-QTOF	splash10-000i-0000900000-cc579a850173faa911e0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 20V, Positive-QTOF	splash10-0uy0-0637900000-819a8afe494630836da2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 40V, Positive-QTOF	splash10-0udi-1391000000-13a15d68cbe5848b306f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 10V, Negative-QTOF	splash10-001i-0100900000-1c4324a7084e15f8b156	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 20V, Negative-QTOF	splash10-0fsi-0503900000-32fbc17678d3e27ddbda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 40V, Negative-QTOF	splash10-0a70-4911300000-cbf832fb28e1a9e3a5c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 10V, Positive-QTOF	splash10-000i-0002900000-4f44e830f5d7fc1452b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 20V, Positive-QTOF	splash10-000i-0023900000-a8d74609f1629a0d62cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 40V, Positive-QTOF	splash10-0159-1419600000-5a33f9c976f3ab7a5219	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 10V, Negative-QTOF	splash10-001i-0000900000-9b41b7faddab37939d50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 20V, Negative-QTOF	splash10-00lr-0100900000-ba65429f35946fb4b01b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silidianin 40V, Negative-QTOF	splash10-0v10-0301900000-0082161df628037222d4	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

FDB002477

KNApSAcK ID

C00008664

Chemspider ID

35013231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45934367

PDB ID

Not Available

ChEBI ID

178184

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1486821

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

Silidianin → {5,7-dihydroxy-2-[3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-2-oxo-4-oxatricyclo[4.3.1.0³,⁷]decan-8-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

Silidianin → 6-({3,7-dihydroxy-2-[3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-2-oxo-4-oxatricyclo[4.3.1.0³,⁷]decan-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Silidianin → 6-({3,5-dihydroxy-2-[3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-2-oxo-4-oxatricyclo[4.3.1.0³,⁷]decan-8-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Silidianin → 3,4,5-trihydroxy-6-{4-[3-hydroxy-2-oxo-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-oxatricyclo[4.3.1.0³,⁷]decan-10-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

Silidianin → {4-[3-hydroxy-2-oxo-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-oxatricyclo[4.3.1.0³,⁷]decan-10-yl]-2-methoxyphenyl}oxidanesulfonic acid	details

Showing metabocard for Silidianin (HMDB0030584)

MOL for HMDB0030584 (Silidianin)

3D MOL for HMDB0030584 (Silidianin)

3D SDF for HMDB0030584 (Silidianin)

3D-SDF for HMDB0030584 (Silidianin)

PDB for HMDB0030584 (Silidianin)

3D PDB for HMDB0030584 (Silidianin)

SMILES for HMDB0030584 (Silidianin)

INCHI for HMDB0030584 (Silidianin)

Structure for HMDB0030584 (Silidianin)

3D Structure for HMDB0030584 (Silidianin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions