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Showing metabocard for Dillanoside (HMDB0302238)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:13:31 UTC
Update Date2021-09-23 16:13:31 UTC
HMDB IDHMDB0302238
Secondary Accession NumbersNone
Metabolite Identification
Common NameDillanoside
DescriptionDillanoside is a member of the class of compounds known as isoflavones. Isoflavones are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Dillanoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Dillanoside can be found in dill, which makes dillanoside a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302238 (Dillanoside)


  Mrv0541 02241223322D          

 34 38  0  0  0  0            999 V2000
    0.4400    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -0.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -2.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -2.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302238 (Dillanoside)

HMDB0302238
     RDKit          3D
Dillanoside
 56 60  0  0  0  0  0  0  0  0999 V2000
   -6.9215   -3.0150    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7179   -1.9183    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1504   -0.7470    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9582    0.3195    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3828    1.4798   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    1.6044   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    2.7789   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    2.8932   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    1.8313   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    1.9382   -0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.9780   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    1.1382   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.1507   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.3123   -0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    0.0755   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    0.9735    0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    0.2641    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510    1.1995    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    0.4421    2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095   -0.7202   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -0.5887    0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -0.5139   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    0.2096   -2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.0010   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    1.2256   -2.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -1.0689    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.2758    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -2.4811    0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -0.2473    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -0.4267    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.5283    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018    0.6155   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    0.5080   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525   -0.6542    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684   -2.6822    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5655   -3.8162    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063   -3.4729    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0523    0.2069    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471    2.3327   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222    3.6148   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    3.8125   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    2.0783   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -0.9645    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.3264    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    1.7675    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    1.8498    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6109    0.8337    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884   -1.7899    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626   -1.4284    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -1.5385   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.0087   -3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -0.6707   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    1.0302   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -1.8645    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -3.2225    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -1.5096    0.6037 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34  3  1  0
 33  6  1  0
 32  9  2  0
 29 11  1  0
 24 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 12 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 34 56  1  0
M  END
Download

3D SDF for HMDB0302238 (Dillanoside)


  Mrv0541 02241223322D          

 34 38  0  0  0  0            999 V2000
    0.4400    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -0.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -2.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -2.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302238

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C=CC1=C2C(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O10/c1-31-11-4-2-10-3-5-15-18(13(10)6-11)21(28)19-14(26)7-12(8-16(19)33-15)32-24-23(30)22(29)20(27)17(9-25)34-24/h2-8,17,20,22-27,29-30H,9H2,1H3

> <INCHI_KEY>
MNMKDPGRWWQDGI-UHFFFAOYSA-N

> <FORMULA>
C24H22O10

> <MOLECULAR_WEIGHT>
470.4255

> <EXACT_MASS>
470.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.86365504817011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-10-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12H-5-oxatetraphen-12-one

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.5662469746666665

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200872704669226

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.472681246335014

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
115.8359

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-10-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxatetraphen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0302238 (Dillanoside)

HMDB0302238
     RDKit          3D
Dillanoside
 56 60  0  0  0  0  0  0  0  0999 V2000
   -6.9215   -3.0150    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7179   -1.9183    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1504   -0.7470    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9582    0.3195    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3828    1.4798   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    1.6044   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453    2.7789   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    2.8932   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    1.8313   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    1.9382   -0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    0.9780   -0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    1.1382   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    0.1507   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.3123   -0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    0.0755   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    0.9735    0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    0.2641    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510    1.1995    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    0.4421    2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095   -0.7202   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -0.5887    0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361   -0.5139   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    0.2096   -2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586   -0.0010   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    1.2256   -2.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227   -1.0689    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.2758    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -2.4811    0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -0.2473    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -0.4267    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.5283    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018    0.6155   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    0.5080   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525   -0.6542    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1684   -2.6822    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5655   -3.8162    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063   -3.4729    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0523    0.2069    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471    2.3327   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222    3.6148   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374    3.8125   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    2.0783   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -0.9645    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.3264    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    1.7675    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9814    1.8498    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6109    0.8337    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884   -1.7899    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626   -1.4284    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -1.5385   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.0087   -3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -0.6707   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    1.0302   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -1.8645    0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -3.2225    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780   -1.5096    0.6037 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34  3  1  0
 33  6  1  0
 32  9  2  0
 29 11  1  0
 24 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 12 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
 34 56  1  0
M  END
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PDB for HMDB0302238 (Dillanoside)

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  C   UNK     0       0.821   1.591   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.821   3.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.462   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.796   3.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.131   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.466   3.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.466   1.591   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.131   0.821   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.796   1.591   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.513   0.821   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.801   0.821   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.801  -0.718   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.796  -1.489   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.462  -0.718   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.821  -1.489   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.156  -0.718   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.491  -1.489   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.491  -3.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.156  -3.799   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.821  -3.029   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.462  -3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.825  -3.799   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.825  -2.464   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.312  -2.156   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.850  -2.464   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.156   0.821   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.288  -2.156   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.288  -1.591   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.801  -1.334   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.801  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.825  -0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.825  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.312  -1.591   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2   10   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    1    9   14                                                  
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   10   13   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24                                                            
CONECT   26    1   16                                                       
CONECT   27   23   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   28   31   33                                                  
CONECT   33   24   32   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END
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3D PDB for HMDB0302238 (Dillanoside)

COMPND    HMDB0302238
HETATM    1  C1  UNL     1      -6.922  -3.015   1.217  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.718  -1.918   0.864  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.150  -0.747   0.427  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.958   0.319   0.084  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.383   1.480  -0.349  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.016   1.604  -0.453  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.445   2.779  -0.888  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.092   2.893  -0.985  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.263   1.831  -0.646  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.976   1.938  -0.738  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.141   0.978  -0.438  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.219   1.138  -0.553  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.170   0.151  -0.250  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.456   0.312  -0.365  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.736   0.075  -0.324  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.531   0.973   0.438  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.611   0.264   0.927  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.651   1.200   1.545  1.00  0.00           C  
HETATM   19  O5  UNL     1       7.731   0.442   2.023  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.209  -0.720  -0.014  1.00  0.00           C  
HETATM   21  O6  UNL     1       7.607  -0.589   0.085  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.836  -0.514  -1.433  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.820   0.210  -2.117  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.459  -0.001  -1.668  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.513   1.226  -2.303  1.00  0.00           O  
HETATM   26  C18 UNL     1       0.623  -1.069   0.200  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.727  -1.276   0.332  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.260  -2.481   0.777  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.611  -0.247   0.012  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.969  -0.427   0.132  1.00  0.00           C  
HETATM   31  O10 UNL     1      -3.357  -1.528   0.535  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.802   0.616  -0.196  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.196   0.508  -0.101  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.752  -0.654   0.333  1.00  0.00           C  
HETATM   35  H1  UNL     1      -6.168  -2.682   1.981  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.565  -3.816   1.677  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.406  -3.473   0.358  1.00  0.00           H  
HETATM   38  H4  UNL     1      -9.052   0.207   0.168  1.00  0.00           H  
HETATM   39  H5  UNL     1      -8.047   2.333  -0.621  1.00  0.00           H  
HETATM   40  H6  UNL     1      -6.122   3.615  -1.156  1.00  0.00           H  
HETATM   41  H7  UNL     1      -3.637   3.813  -1.325  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.623   2.078  -0.892  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.939  -0.964   0.125  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.209  -0.326   1.807  1.00  0.00           H  
HETATM   45  H11 UNL     1       6.228   1.767   2.417  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.981   1.850   0.732  1.00  0.00           H  
HETATM   47  H13 UNL     1       8.611   0.834   1.707  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.988  -1.790   0.293  1.00  0.00           H  
HETATM   49  H15 UNL     1       8.063  -1.428   0.414  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.891  -1.539  -1.919  1.00  0.00           H  
HETATM   51  H17 UNL     1       6.732   0.009  -3.103  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.850  -0.671  -2.336  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.922   1.030  -3.209  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.303  -1.865   0.451  1.00  0.00           H  
HETATM   55  H21 UNL     1      -0.598  -3.223   1.005  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.178  -1.510   0.604  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   33
CONECT    7    8    8   40
CONECT    8    9   41
CONECT    9   10   32   32
CONECT   10   11
CONECT   11   12   12   29
CONECT   12   13   42
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   43
CONECT   16   17
CONECT   17   18   20   44
CONECT   18   19   45   46
CONECT   19   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   24   50
CONECT   23   51
CONECT   24   25   52
CONECT   25   53
CONECT   26   27   54
CONECT   27   28   29   29
CONECT   28   55
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   34
CONECT   34   56
END
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SMILES for HMDB0302238 (Dillanoside)

COC1=CC2=C(C=C1)C=CC1=C2C(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O
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INCHI for HMDB0302238 (Dillanoside)

InChI=1S/C24H22O10/c1-31-11-4-2-10-3-5-15-18(13(10)6-11)21(28)19-14(26)7-12(8-16(19)33-15)32-24-23(30)22(29)20(27)17(9-25)34-24/h2-8,17,20,22-27,29-30H,9H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC24H22O10
Average Molecular Weight470.4255
Monoisotopic Molecular Weight470.121296924
IUPAC Name1-hydroxy-10-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12H-5-oxatetraphen-12-one
Traditional Name1-hydroxy-10-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxatetraphen-12-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)C=CC1=C2C(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O
InChI Identifier
InChI=1S/C24H22O10/c1-31-11-4-2-10-3-5-15-18(13(10)6-11)21(28)19-14(26)7-12(8-16(19)33-15)32-24-23(30)22(29)20(27)17(9-25)34-24/h2-8,17,20,22-27,29-30H,9H2,1H3
InChI KeyMNMKDPGRWWQDGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Isoflavone
  • Phenolic glycoside
  • Xanthone
  • Naphthopyran
  • Dibenzopyran
  • Xanthene
  • Hexose monosaccharide
  • O-glycosyl compound
  • Chromone
  • Glycosyl compound
  • Naphthalene
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Monosaccharide
  • Oxane
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Acetal
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.47ALOGPS
logP1.57ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.47ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity115.84 m³·mol⁻¹ChemAxon
Polarizability46.86 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+209.19732859911
AllCCS[M+H-H2O]+207.03232859911
AllCCS[M+Na]+211.74632859911
AllCCS[M+NH4]+211.1832859911
AllCCS[M-H]-205.47232859911
AllCCS[M+Na-2H]-205.98132859911
AllCCS[M+HCOO]-206.69632859911
DeepCCS[M+H]+202.34830932474
DeepCCS[M-H]-199.95330932474
DeepCCS[M-2H]-232.83630932474
DeepCCS[M+Na]+208.26130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 10V, Positive-QTOFsplash10-0ab9-0108900000-f354c9e9eadd104e4e432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 20V, Positive-QTOFsplash10-0a4i-0019100000-8c169ee039918088f1092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 40V, Positive-QTOFsplash10-0a4l-3197000000-d8217dd2ecd07c27cbe62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 10V, Negative-QTOFsplash10-066r-1105900000-d539c1a280ebe63b07a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 20V, Negative-QTOFsplash10-0a4i-1119200000-f12d67c0ee87d01fe2772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 40V, Negative-QTOFsplash10-0a4i-5089000000-b9093fc3ce4474d7ed492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 10V, Positive-QTOFsplash10-05fr-0006900000-64681fb97aa1ca81f8c02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 20V, Positive-QTOFsplash10-0a4i-0009100000-4a96632b9b8e44eda48b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 40V, Positive-QTOFsplash10-0a4i-5109200000-75a130613adbdc41526e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 10V, Negative-QTOFsplash10-0a4i-0009400000-ae69749c83b28f8f31772021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 20V, Negative-QTOFsplash10-0a4i-1019100000-92624df7a49d4a26c32a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dillanoside 40V, Negative-QTOFsplash10-0a4r-2596100000-63076644d486653b92c42021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB003852
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available