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Showing metabocard for Isoswertiajaponin (HMDB0037449)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (4) Show 4 proteinsXML
enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:41:57 UTC
Update Date2022-03-07 02:55:20 UTC
HMDB IDHMDB0037449
Secondary Accession Numbers
  • HMDB37449
Metabolite Identification
Common NameIsoswertiajaponin
DescriptionIsoswertiajaponin belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Isoswertiajaponin has been detected, but not quantified in, green vegetables and nuts. This could make isoswertiajaponin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoswertiajaponin.
Structure
Data?1563863033
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037449 (Isoswertiajaponin)


  Mrv0541 02241217322D          

 33 36  0  0  0  0            999 V2000
    0.0000    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037449 (Isoswertiajaponin)

HMDB0037449
     RDKit          3D
Isoswertiajaponin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.7015   -1.7828   -3.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -1.2731   -2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -1.7188   -2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -2.7364   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -3.1888   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -4.2256   -3.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -2.5911   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.0103   -1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -3.9568   -2.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -2.3877   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -1.3690    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.6358    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -0.8217    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -0.0449    2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    0.9456    3.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    1.7283    4.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.1522    2.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    2.1188    3.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.3469    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -1.0383   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -1.5707   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -1.0862   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    0.0728   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.0076   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    2.2953   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    3.3147   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    4.5791   -1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    2.5122    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    3.3072    0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    1.3077    1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    1.3659    2.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.0419    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.4996    0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -2.8853   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -1.2819   -3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -1.6281   -4.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -3.2100   -3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -4.6175   -4.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -2.6901   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -1.6072    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -0.2027    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    2.4376    4.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    2.7786    4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    0.4937    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    0.6458   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    2.2863   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    3.1688   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    3.2046   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    5.0970   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    3.1469    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    2.9015    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    1.3388    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    0.5675    3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -0.7051    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -1.3141    1.4271 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22  3  1  0
 32 23  1  0
 21  7  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END
Download

3D SDF for HMDB0037449 (Isoswertiajaponin)


  Mrv0541 02241217322D          

 33 36  0  0  0  0            999 V2000
    0.0000    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037449

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3

> <INCHI_KEY>
BRYZTZMVXZZLPD-UHFFFAOYSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.34124552473516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.20830303699999958

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.91707053944902

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.292630080555107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192630016531

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
112.49539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037449 (Isoswertiajaponin)

HMDB0037449
     RDKit          3D
Isoswertiajaponin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.7015   -1.7828   -3.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -1.2731   -2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -1.7188   -2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -2.7364   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -3.1888   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -4.2256   -3.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -2.5911   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.0103   -1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -3.9568   -2.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -2.3877   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -1.3690    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.6358    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -0.8217    1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -0.0449    2.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3039    0.9456    3.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    1.7283    4.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.1522    2.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    2.1188    3.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.3469    1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -1.0383   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -1.5707   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -1.0862   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    0.0728   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.0076   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    2.2953   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    3.3147   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    4.5791   -1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    2.5122    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    3.3072    0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    1.3077    1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    1.3659    2.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.0419    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.4996    0.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -2.8853   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -1.2819   -3.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -1.6281   -4.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -3.2100   -3.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -4.6175   -4.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -2.6901   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -1.6072    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -0.2027    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087    2.4376    4.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    2.7786    4.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    0.4937    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    0.6458   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    2.2863   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    3.1688   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    3.2046   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    5.0970   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    3.1469    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    2.9015    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    1.3388    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179    0.5675    3.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -0.7051    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186   -1.3141    1.4271 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22  3  1  0
 32 23  1  0
 21  7  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
M  END
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PDB for HMDB0037449 (Isoswertiajaponin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.332   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.332   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.333   0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.333  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.332  -1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.332  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.336   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.336  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.333  -3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668   1.537   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   33                                                       
CONECT   16   10   14   17                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26                                                       
CONECT   26    7   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   18   28   30                                                  
CONECT   30   21   29   31                                                  
CONECT   31   30                                                            
CONECT   32   12                                                            
CONECT   33   15                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END
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3D PDB for HMDB0037449 (Isoswertiajaponin)

COMPND    HMDB0037449
HETATM    1  C1  UNL     1      -3.702  -1.783  -3.408  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.831  -1.273  -2.412  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.550  -1.719  -2.175  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.038  -2.736  -2.937  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.240  -3.189  -2.698  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.809  -4.226  -3.441  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.954  -2.591  -1.698  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.255  -3.010  -1.459  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.738  -3.957  -2.157  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.974  -2.388  -0.479  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.435  -1.369   0.266  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.109  -0.636   1.324  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.416  -0.822   1.665  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.014  -0.045   2.638  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.304   0.946   3.305  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.932   1.728   4.286  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.984   1.152   2.987  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.204   2.119   3.604  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.410   0.347   1.989  1.00  0.00           C  
HETATM   20  O6  UNL     1       1.174  -1.038  -0.036  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.429  -1.571  -0.946  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.873  -1.086  -1.155  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.326   0.073  -0.447  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.012   1.008  -1.157  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.609   2.295  -0.726  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.222   3.315  -1.618  1.00  0.00           C  
HETATM   27  O8  UNL     1      -1.795   4.579  -1.128  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.812   2.512   0.702  1.00  0.00           C  
HETATM   29  O9  UNL     1      -2.973   3.307   0.887  1.00  0.00           O  
HETATM   30  C21 UNL     1      -1.939   1.308   1.575  1.00  0.00           C  
HETATM   31  O10 UNL     1      -0.990   1.366   2.635  1.00  0.00           O  
HETATM   32  C22 UNL     1      -1.824  -0.042   0.957  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.213  -0.500   0.861  1.00  0.00           O  
HETATM   34  H1  UNL     1      -3.886  -2.885  -3.250  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.694  -1.282  -3.290  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.349  -1.628  -4.437  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.616  -3.210  -3.748  1.00  0.00           H  
HETATM   38  H5  UNL     1       0.233  -4.617  -4.162  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.997  -2.690  -0.267  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.001  -1.607   1.147  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.062  -0.203   2.901  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.409   2.438   4.749  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.501   2.779   4.303  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.385   0.494   1.730  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.276   0.646  -0.227  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.488   2.286  -0.963  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.842   3.169  -2.664  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.317   3.205  -1.576  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.622   5.097  -0.992  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.982   3.147   1.110  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.546   2.901   1.613  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.922   1.339   2.133  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.118   0.567   3.237  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.281  -0.705   1.622  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.319  -1.314   1.427  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   37
CONECT    5    6    7    7
CONECT    6   38
CONECT    7    8   21
CONECT    8    9    9   10
CONECT   10   11   11   39
CONECT   11   12   20
CONECT   12   13   13   19
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   17
CONECT   16   42
CONECT   17   18   19   19
CONECT   18   43
CONECT   19   44
CONECT   20   21
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   32   45
CONECT   24   25
CONECT   25   26   28   46
CONECT   26   27   47   48
CONECT   27   49
CONECT   28   29   30   50
CONECT   29   51
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   33   54
CONECT   33   55
END
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SMILES for HMDB0037449 (Isoswertiajaponin)

COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1
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INCHI for HMDB0037449 (Isoswertiajaponin)

InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-dihydro-1-Hydroxy-2,1-benzoxaboroleHMDB
1-Hydroxy-3(1H)-1,2-benzoboroxoleHMDB
1-Hydroxy-3H-2,1-benzoxaboroleHMDB
2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-oneHMDB
2-(Hydroxymethyl)phenylboronic acid dihydrateHMDB
Chemical FormulaC22H22O11
Average Molecular Weight462.4035
Monoisotopic Molecular Weight462.116211546
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
Traditional Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CAS Registry Number6980-41-2
SMILES
COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3
InChI KeyBRYZTZMVXZZLPD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid 8-C-glycosides
Alternative Parents
Substituents
  • Flavonoid-8-c-glycoside
  • 7-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • Chromone
  • C-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Catechol
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point258 - 261 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2161 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2 g/LALOGPS
logP0.47ALOGPS
logP-0.21ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.29ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity112.5 m³·mol⁻¹ChemAxon
Polarizability44.34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+207.9930932474
DeepCCS[M-H]-205.59430932474
DeepCCS[M-2H]-238.47830932474
DeepCCS[M+Na]+214.39630932474
AllCCS[M+H]+210.032859911
AllCCS[M+H-H2O]+207.532859911
AllCCS[M+NH4]+212.332859911
AllCCS[M+Na]+212.932859911
AllCCS[M-H]-209.432859911
AllCCS[M+Na-2H]-210.232859911
AllCCS[M+HCOO]-211.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsoswertiajaponinCOC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C15280.1Standard polar33892256
IsoswertiajaponinCOC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C13951.0Standard non polar33892256
IsoswertiajaponinCOC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C14570.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isoswertiajaponin,1TMS,isomer #1COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4495.7Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #2COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4520.5Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #3COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4534.2Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #4COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4499.3Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4534.4Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4537.3Semi standard non polar33892256
Isoswertiajaponin,1TMS,isomer #7COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4548.9Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4416.0Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #10COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4388.1Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4382.0Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #12COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4397.4Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4376.7Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4342.6Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4388.5Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #16COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4404.3Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #17COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4387.1Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #18COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4351.3Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #19COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4450.0Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #2COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4399.1Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #20COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4419.5Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #21COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4405.0Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #3COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4369.6Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #4COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4375.8Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #5COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4379.2Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4355.0Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #7COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4414.1Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #8COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4386.4Semi standard non polar33892256
Isoswertiajaponin,2TMS,isomer #9COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4353.4Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4212.9Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #10COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4173.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4162.6Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #12COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4149.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4225.8Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4223.8Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4200.9Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #16COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4203.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #17COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4180.0Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #18COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4231.2Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #19COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4223.0Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4192.9Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #20COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4221.1Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #21COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4199.5Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #22COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4188.4Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #23COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4170.4Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #24COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4160.0Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #25COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4260.6Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #26COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4231.2Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #27COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4203.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #28COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4222.2Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #29COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4196.0Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #3COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4219.5Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #30COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4194.6Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #31COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4168.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #32COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4205.1Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #33COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4181.0Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #34COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4219.5Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #35COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4273.7Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #4COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4210.8Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4204.4Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4213.4Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #7COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4195.3Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #8COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4185.9Semi standard non polar33892256
Isoswertiajaponin,3TMS,isomer #9COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4171.4Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O4083.3Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #10COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4084.2Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4089.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #12COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4080.4Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4075.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4068.3Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4070.4Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #16COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4050.7Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #17COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4051.5Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #18COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4049.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #19COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4037.3Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4044.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #20COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4149.5Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #21COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O4100.2Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #22COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4074.6Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #23COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4064.5Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #24COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4048.1Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #25COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4039.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #26COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4113.9Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #27COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4090.6Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #28COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4083.6Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #29COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4078.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #3COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4111.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #30COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4055.3Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #31COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O4131.0Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #32COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4076.8Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #33COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4049.9Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #34COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4091.5Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #35COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C4104.1Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #4COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4032.6Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4025.2Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #6COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4088.9Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #7COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4014.4Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #8COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4097.1Semi standard non polar33892256
Isoswertiajaponin,4TMS,isomer #9COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4110.0Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4001.9Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #10COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4041.5Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4031.3Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #12COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4040.1Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4018.6Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4032.4Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4015.4Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #16COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4015.6Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #17COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4026.2Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #18COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3992.9Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #19COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3968.6Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4055.9Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #20COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4043.7Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #21COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4020.7Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #3COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3991.8Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #4COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4003.5Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4009.5Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #6COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3994.0Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #7COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3983.6Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #8COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3987.5Semi standard non polar33892256
Isoswertiajaponin,5TMS,isomer #9COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3970.9Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #1COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3966.2Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #2COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3982.4Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #3COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3955.1Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #4COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3954.4Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #5COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3944.0Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4015.2Semi standard non polar33892256
Isoswertiajaponin,6TMS,isomer #7COC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3965.6Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #1COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4756.0Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #2COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4803.6Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #3COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4816.8Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #4COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4808.1Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #5COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4780.7Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4786.6Semi standard non polar33892256
Isoswertiajaponin,1TBDMS,isomer #7COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4799.7Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4877.6Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #10COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4864.9Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4889.5Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #12COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4883.0Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4886.0Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4841.6Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4881.4Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #16COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4895.8Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #17COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4893.4Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #18COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4854.4Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #19COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4919.8Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #2COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4885.7Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #20COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4882.3Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #21COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O4879.6Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #3COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4845.4Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #4COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4855.0Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #5COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4870.9Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4861.4Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #7COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4874.8Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #8COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4868.3Semi standard non polar33892256
Isoswertiajaponin,2TBDMS,isomer #9COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4829.3Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #1COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4976.7Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #10COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4864.0Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #11COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4889.0Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #12COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4866.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #13COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4903.4Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #14COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4917.5Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #15COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4899.0Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #16COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4970.9Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #17COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4915.4Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #18COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4913.9Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #19COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4932.9Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #2COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4923.9Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #20COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4906.6Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #21COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4902.5Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #22COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4913.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #23COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4866.6Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #24COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4873.6Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #25COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4913.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #26COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4993.4Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #27COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4934.8Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #28COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4927.8Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #29COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4914.2Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #3COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4917.3Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #30COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4919.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #31COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4880.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #32COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4979.4Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #33COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4926.9Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #34COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4930.4Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #35COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO)C(O)C(O)C1O5000.7Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #4COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4935.0Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #5COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC=C(O)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4924.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #6COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4928.3Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #7COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4906.8Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #8COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4933.1Semi standard non polar33892256
Isoswertiajaponin,3TBDMS,isomer #9COC1=CC(O)=C2C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1C1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4909.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0h90-3109600000-cf74301d6e01346d0bbe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (3 TMS) - 70eV, Positivesplash10-03di-0400469000-3c32c04d2a2fec884e272017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_3_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_3_25) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_3_28) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_3_30) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_3_31) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_16) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_19) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_20) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_26) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_29) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_30) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_32) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_33) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_4_34) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_9) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_13) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_14) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoswertiajaponin GC-MS (TMS_5_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 10V, Positive-QTOFsplash10-03dj-0000900000-5d0ba845dfa6fdd66e482016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 20V, Positive-QTOFsplash10-03dj-3302900000-4660f9b8b43e50ca97922016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 40V, Positive-QTOFsplash10-0cfs-4259100000-40ea4ce5218c3eee35b42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 10V, Negative-QTOFsplash10-03di-0001900000-c3a7a23092b5f35b8ffd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 20V, Negative-QTOFsplash10-01vo-8327900000-cc0932e845ba4897a51d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 40V, Negative-QTOFsplash10-052f-9235100000-fdd2574f933658bc717e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 10V, Positive-QTOFsplash10-03di-0000900000-da0899047ad8e98f212f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 20V, Positive-QTOFsplash10-03di-0000900000-3f46216c554b38a58d262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 40V, Positive-QTOFsplash10-05fs-0230900000-9c050fe770357487268e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 10V, Negative-QTOFsplash10-03di-0000900000-476057ffc8f16d0bbf212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoswertiajaponin 20V, Negative-QTOFsplash10-03xs-0000900000-9b0806057e7c04f99f6e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016508
KNApSAcK IDC00006122
Chemspider ID35014419
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73829966
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1861111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Catechol O-methyltransferase
General function:
Involved in magnesium ion binding
Specific function:
Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:
COMT
Uniprot ID:
P21964
Molecular weight:
30036.77
Reactions
Isoswertiajaponin → Orientin 7,3'-dimethyl etherdetails
Enzyme Details
2. Sulfotransferase family cytosolic 2B member 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595
Reactions
Isoswertiajaponin → ({6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic aciddetails
Isoswertiajaponin → {2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic aciddetails
Isoswertiajaponin → {2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic aciddetails
Isoswertiajaponin → {6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic aciddetails
Enzyme Details
3. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Isoswertiajaponin → 3,4,5-trihydroxy-6-(2-hydroxy-5-{5-hydroxy-7-methoxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenoxy)oxane-2-carboxylic aciddetails
Isoswertiajaponin → 3,4,5-trihydroxy-6-(2-hydroxy-4-{5-hydroxy-7-methoxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenoxy)oxane-2-carboxylic aciddetails
Isoswertiajaponin → 6-{[2-(3,4-dihydroxyphenyl)-7-methoxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Enzyme Details
4. Sulfotransferase 1A3
General function:
sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:
SULT1A3
Uniprot ID:
P0DMM9
Molecular weight:
34195.96
Reactions
Isoswertiajaponin → (2-hydroxy-5-{5-hydroxy-7-methoxy-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenyl)oxidanesulfonic aciddetails