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Showing metabocard for Swertiajaponin (HMDB0030569)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:41 UTC
Update Date2022-03-07 02:52:36 UTC
HMDB IDHMDB0030569
Secondary Accession Numbers
  • HMDB30569
Metabolite Identification
Common NameSwertiajaponin
DescriptionSwertiajaponin, also known as leucanthoside, belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review a significant number of articles have been published on Swertiajaponin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030569 (Swertiajaponin)

  Mrv0541 05061305212D          

 33 36  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  2  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32 12  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030569 (Swertiajaponin)

HMDB0030569
     RDKit          3D
Swertiajaponin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.3576   -2.7068    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -1.7110    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -0.9606    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -1.1255    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -0.3431    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -0.5043    0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.2201   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -0.0260   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576   -1.0254    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -1.2954    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -0.5831    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318   -0.8123    0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    0.4128   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566    1.1650   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    0.6428   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    1.1813   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    1.3968   -1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    2.2740   -2.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    0.6032   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    0.7695   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.6984   -1.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.0164   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    0.0586   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -0.4410    0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -0.6638    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -1.4858   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044   -1.6079   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000    0.7168    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.1757    2.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819    1.6838   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    2.9071    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    1.2878   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    1.2432   -2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -3.5738    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -3.1901    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.3471    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.8713    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -1.6197    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -2.0719    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8735   -0.3156    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    1.8911   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    1.4440   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    1.7836   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    2.3213   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -0.7810   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166   -1.1828    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -1.0173   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.4986   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9495   -0.9292   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990    0.5490    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    0.3553    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355    1.9045   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    2.7175    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    2.1426   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    2.1286   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 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
 19  5  2  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 21 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 HMDB0030569 (Swertiajaponin)

  Mrv0541 05061305212D          

 33 36  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  2  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 32 12  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 33 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030569

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1O

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

> <INCHI_KEY>
DLVLXOYLQKCAME-UHFFFAOYSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59284434738394

> <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-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.20830303699999958

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.807029672383365

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.029248163046113

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97919262769486

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999995

> <JCHEM_REFRACTIVITY>
112.49539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030569 (Swertiajaponin)

HMDB0030569
     RDKit          3D
Swertiajaponin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.3576   -2.7068    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -1.7110    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -0.9606    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -1.1255    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -0.3431    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -0.5043    0.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.2201   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -0.0260   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576   -1.0254    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -1.2954    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -0.5831    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318   -0.8123    0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    0.4128   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566    1.1650   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    0.6428   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    1.1813   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    1.3968   -1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634    2.2740   -2.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    0.6032   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    0.7695   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.6984   -1.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.0164   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    0.0586   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -0.4410    0.8657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -0.6638    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -1.4858   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044   -1.6079   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000    0.7168    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.1757    2.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819    1.6838   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    2.9071    0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    1.2878   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    1.2432   -2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -3.5738    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -3.1901    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347   -2.3471    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.8713    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -1.6197    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -2.0719    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8735   -0.3156    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    1.8911   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    1.4440   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    1.7836   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    2.3213   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0061   -0.7810   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0166   -1.1828    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -1.0173   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895   -2.4986   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9495   -0.9292   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990    0.5490    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    0.3553    2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355    1.9045   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    2.7175    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    2.1426   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335    2.1286   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 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
 19  5  2  0
 15  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 21 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 HMDB0030569 (Swertiajaponin)

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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    8   10                                                       
CONECT    5   11   12                                                       
CONECT    6   13   14                                                       
CONECT    7   15   23                                                       
CONECT    8    2    4   12                                                  
CONECT    9    3   10   24                                                  
CONECT   10    4    9   25                                                  
CONECT   11    5   16   26                                                  
CONECT   12    5    8   32                                                  
CONECT   13    6   17   31                                                  
CONECT   14    6   16   32                                                  
CONECT   15    7   18   33                                                  
CONECT   16   11   14   19                                                  
CONECT   17   13   19   22                                                  
CONECT   18   15   20   27                                                  
CONECT   19   16   17   28                                                  
CONECT   20   18   21   29                                                  
CONECT   21   20   22   30                                                  
CONECT   22   17   21   33                                                  
CONECT   23    7                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31    1   13                                                       
CONECT   32   12   14                                                       
CONECT   33   15   22                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END
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3D PDB for HMDB0030569 (Swertiajaponin)

COMPND    HMDB0030569
HETATM    1  C1  UNL     1      -1.358  -2.707   2.296  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.726  -1.711   1.390  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.797  -0.961   0.712  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.557  -1.126   0.868  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.465  -0.343   0.159  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.759  -0.504   0.312  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.662   0.220  -0.344  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.077  -0.026  -0.115  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.458  -1.025   0.784  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.799  -1.295   1.025  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.787  -0.583   0.383  1.00  0.00           C  
HETATM   12  O3  UNL     1       9.132  -0.812   0.589  1.00  0.00           O  
HETATM   13  C10 UNL     1       7.416   0.413  -0.514  1.00  0.00           C  
HETATM   14  O4  UNL     1       8.357   1.165  -1.192  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.087   0.643  -0.719  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.225   1.181  -1.222  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.857   1.397  -1.423  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.463   2.274  -2.224  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.996   0.603  -0.704  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.396   0.770  -0.861  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.759   1.698  -1.716  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.303   0.016  -0.178  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.758   0.059  -0.301  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.317  -0.441   0.866  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.680  -0.664   0.739  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.093  -1.486  -0.429  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.504  -1.608  -0.349  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.300   0.717   0.738  1.00  0.00           C  
HETATM   29  O9  UNL     1      -5.268   1.176   2.070  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.682   1.684  -0.195  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.554   2.907   0.511  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.362   1.288  -0.815  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.560   1.243  -2.197  1.00  0.00           O  
HETATM   34  H1  UNL     1      -2.101  -3.574   2.264  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.393  -3.190   2.061  1.00  0.00           H  
HETATM   36  H3  UNL     1      -1.335  -2.347   3.360  1.00  0.00           H  
HETATM   37  H4  UNL     1       0.976  -1.871   1.559  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.740  -1.620   1.323  1.00  0.00           H  
HETATM   39  H6  UNL     1       7.096  -2.072   1.725  1.00  0.00           H  
HETATM   40  H7  UNL     1       9.874  -0.316   0.140  1.00  0.00           H  
HETATM   41  H8  UNL     1       8.109   1.891  -1.849  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.830   1.444  -1.430  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.912   1.784  -1.773  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.131   2.321  -2.272  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.006  -0.781  -1.066  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.017  -1.183   1.656  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.930  -1.017  -1.424  1.00  0.00           H  
HETATM   48  H15 UNL     1      -4.689  -2.499  -0.342  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.949  -0.929  -0.944  1.00  0.00           H  
HETATM   50  H17 UNL     1      -6.399   0.549   0.540  1.00  0.00           H  
HETATM   51  H18 UNL     1      -5.461   0.355   2.633  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.435   1.905  -0.991  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.946   2.718   1.267  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.687   2.143  -0.614  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.734   2.129  -2.549  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   19   19
CONECT    6    7
CONECT    7    8   16   16
CONECT    8    9    9   15
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   12   13
CONECT   12   40
CONECT   13   14   15   15
CONECT   14   41
CONECT   15   42
CONECT   16   17   43
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   44
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 HMDB0030569 (Swertiajaponin)

COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0030569 (Swertiajaponin)

InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(3,4-Dihydroxyphenyl)-6-b-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one, 9ciHMDB
6-beta-D-Glucopyranosyl-3',4',5-trihydroxy-7-methoxyflavoneHMDB
Isoorientin 7-methyl etherHMDB
LeucanthosideHMDB
SwertiajaponinMeSH
Chemical FormulaC22H22O11
Average Molecular Weight462.4035
Monoisotopic Molecular Weight462.116211546
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
Traditional Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CAS Registry Number6980-25-2
SMILES
COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3
InChI KeyDLVLXOYLQKCAME-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid C-glycosides
Alternative Parents
Substituents
  • Flavonoid c-glycoside
  • 7-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • Flavone
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Phenolic glycoside
  • Hexose monosaccharide
  • C-glycosyl compound
  • Chromone
  • Glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Catechol
  • Alkyl aryl ether
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 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
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point265 °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
Predicted Chromatographic Properties
Spectra
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 IDFDB002457
KNApSAcK IDC00001102
Chemspider ID2794080
KEGG Compound IDC10187
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3556303
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1821101
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
Swertiajaponin → 6-beta-D-Glucopyranosyl-4',5-dihydroxy-3',7-dimethoxyflavonedetails
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
Swertiajaponin → ({6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic aciddetails
Swertiajaponin → {2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxidanesulfonic aciddetails
Swertiajaponin → {2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxidanesulfonic aciddetails
Swertiajaponin → {6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chromen-6-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
Swertiajaponin → 6-{[2-(3,4-dihydroxyphenyl)-7-methoxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic aciddetails
Swertiajaponin → 3,4,5-trihydroxy-6-(2-hydroxy-4-{5-hydroxy-7-methoxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenoxy)oxane-2-carboxylic aciddetails
Swertiajaponin → 3,4,5-trihydroxy-6-(2-hydroxy-5-{5-hydroxy-7-methoxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenoxy)oxane-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
Swertiajaponin → (2-hydroxy-5-{5-hydroxy-7-methoxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-2-yl}phenyl)oxidanesulfonic aciddetails