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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:45:45 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033987

Secondary Accession Numbers

HMDB33987

Metabolite Identification

Common Name

Ononin

Description

Ononin belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Ononin has been detected, but not quantified in, several different foods, such as spelts (Triticum spelta), triticales (X Triticosecale rimpaui), soy beans (Glycine max), bulgur, and common wheats (Triticum aestivum). This could make ononin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ononin.

Structure

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

  Mrv0541 05061307292D          

 31 34  0  0  0  0            999 V2000
    6.4302    4.5375    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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    2.4750    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    5.7158    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  1  1  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 29 16  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
M  END

HMDB0033987
     RDKit          3D
Ononin
 53 56  0  0  0  0  0  0  0  0999 V2000
    9.8763    0.0059    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351   -0.6470   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749   -0.5289   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    0.2747    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    0.3466    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -0.3682   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.2698   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.3943   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -1.3061   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.1547   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.0640   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    1.1316    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.2334    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.2108    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050    0.4945   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889   -0.3248   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    0.5329   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1295    1.4853   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387   -1.2277    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -2.4216   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057   -0.6258    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420   -1.6919    2.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.2523    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    1.5734    1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.2970    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    2.2402    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    1.0132   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.9463   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    1.9998   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -1.1740   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813   -1.2463   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6039    0.0561    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261   -0.5867    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371    1.0154   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5348    0.8564    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998    0.9816    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -2.3571   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -1.0012   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -0.7672   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -0.9742   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086   -0.0968   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    1.0810   -2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859    1.2229    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269   -1.5288   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -3.0077   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   -0.0992    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044   -2.3394    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.0344    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    2.2129    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    3.2285    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    3.1438    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -1.7245   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451   -1.8743   -2.0986 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  2  0
 11 12  1  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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  2  0
 31  3  1  0
 28  7  1  0
 27 10  1  0
 23 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
M  END

  Mrv0541 05061307292D          

 31 34  0  0  0  0            999 V2000
    6.4302    4.5375    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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    2.4750    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
    5.7158    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  1  1  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 29 16  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033987

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3

> <INCHI_KEY>
MGJLSBDCWOSMHL-UHFFFAOYSA-N

> <FORMULA>
C22H22O9

> <MOLECULAR_WEIGHT>
430.4047

> <EXACT_MASS>
430.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.48525009871898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6082636740000003

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090791001517

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140013404612

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
106.32869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ononin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033987
     RDKit          3D
Ononin
 53 56  0  0  0  0  0  0  0  0999 V2000
    9.8763    0.0059    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351   -0.6470   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749   -0.5289   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    0.2747    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    0.3466    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -0.3682   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.2698   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.3943   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -1.3061   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.1547   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.0640   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    1.1316    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.2334    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.2108    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050    0.4945   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889   -0.3248   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    0.5329   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1295    1.4853   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387   -1.2277    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -2.4216   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057   -0.6258    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420   -1.6919    2.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.2523    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    1.5734    1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.2970    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    2.2402    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    1.0132   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.9463   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    1.9998   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -1.1740   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813   -1.2463   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6039    0.0561    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261   -0.5867    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371    1.0154   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5348    0.8564    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998    0.9816    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -2.3571   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -1.0012   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -0.7672   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -0.9742   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086   -0.0968   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    1.0810   -2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859    1.2229    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269   -1.5288   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -3.0077   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   -0.0992    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044   -2.3394    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.0344    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    2.2129    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    3.2285    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    3.1438    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -1.7245   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451   -1.8743   -2.0986 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  2  0
 11 12  1  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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  2  0
 31  3  1  0
 28  7  1  0
 27 10  1  0
 23 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8   13   16                                                       
CONECT    9   17   23                                                       
CONECT   10   15   29                                                       
CONECT   11    2    3   15                                                  
CONECT   12    4    5   28                                                  
CONECT   13    6    8   30                                                  
CONECT   14    7   16   18                                                  
CONECT   15   10   11   18                                                  
CONECT   16    8   14   29                                                  
CONECT   17    9   19   31                                                  
CONECT   18   14   15   24                                                  
CONECT   19   17   20   25                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   30   31                                                  
CONECT   23    9                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28    1   12                                                       
CONECT   29   10   16                                                       
CONECT   30   13   22                                                       
CONECT   31   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0033987
HETATM    1  C1  UNL     1       9.876   0.006   0.199  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.935  -0.647  -0.600  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.575  -0.529  -0.501  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.947   0.275   0.428  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.574   0.347   0.472  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.780  -0.368  -0.395  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.341  -0.270  -0.322  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.544  -1.394  -0.382  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.229  -1.306  -0.316  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.608  -0.155  -0.190  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.777  -0.064  -0.120  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.449   1.132   0.012  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.799   1.233   0.081  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.761   0.211   0.037  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.605   0.495  -1.030  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.689  -0.325  -1.131  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.906   0.533  -1.478  1.00  0.00           C  
HETATM   18  O5  UNL     1      -7.130   1.485  -0.485  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.939  -1.228   0.018  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.227  -2.422  -0.104  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.706  -0.626   1.363  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.442  -1.692   2.253  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.502   0.252   1.361  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.828   1.573   1.605  1.00  0.00           O  
HETATM   25  C17 UNL     1      -0.706   2.297   0.078  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.670   2.240   0.011  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.330   1.013  -0.123  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.703   0.946  -0.190  1.00  0.00           C  
HETATM   29  O9  UNL     1       3.361   2.000  -0.130  1.00  0.00           O  
HETATM   30  C21 UNL     1       5.406  -1.174  -1.327  1.00  0.00           C  
HETATM   31  C22 UNL     1       6.781  -1.246  -1.371  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.604   0.056   1.269  1.00  0.00           H  
HETATM   33  H2  UNL     1      10.826  -0.587   0.138  1.00  0.00           H  
HETATM   34  H3  UNL     1      10.137   1.015  -0.181  1.00  0.00           H  
HETATM   35  H4  UNL     1       7.535   0.856   1.132  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.100   0.982   1.207  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.041  -2.357  -0.486  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.304  -1.001  -0.176  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.291  -0.767  -0.067  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.534  -0.974  -2.043  1.00  0.00           H  
HETATM   41  H10 UNL     1      -7.809  -0.097  -1.652  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.733   1.081  -2.426  1.00  0.00           H  
HETATM   43  H12 UNL     1      -7.786   1.223   0.181  1.00  0.00           H  
HETATM   44  H13 UNL     1      -7.027  -1.529  -0.020  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.652  -3.008  -0.782  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.586  -0.099   1.785  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.804  -2.339   1.815  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.740  -0.034   2.138  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.235   2.213   1.114  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.233   3.229   0.181  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.265   3.144   0.061  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.785  -1.725  -1.995  1.00  0.00           H  
HETATM   53  H22 UNL     1       7.245  -1.874  -2.099  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   30
CONECT    7    8    8   28
CONECT    8    9   37
CONECT    9   10
CONECT   10   11   11   27
CONECT   11   12   38
CONECT   12   13   25   25
CONECT   13   14
CONECT   14   15   23   39
CONECT   15   16
CONECT   16   17   19   40
CONECT   17   18   41   42
CONECT   18   43
CONECT   19   20   21   44
CONECT   20   45
CONECT   21   22   23   46
CONECT   22   47
CONECT   23   24   48
CONECT   24   49
CONECT   25   26   50
CONECT   26   27   27   51
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   31   52
CONECT   31   53
END

HMDB0033987
     RDKit          3D
Ononin
 53 56  0  0  0  0  0  0  0  0999 V2000
    9.8763    0.0059    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351   -0.6470   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749   -0.5289   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    0.2747    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737    0.3466    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -0.3682   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.2698   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.3943   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291   -1.3061   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.1547   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.0640   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    1.1316    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    1.2334    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    0.2108    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050    0.4945   -1.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889   -0.3248   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    0.5329   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1295    1.4853   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387   -1.2277    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -2.4216   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7057   -0.6258    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420   -1.6919    2.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.2523    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8282    1.5734    1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    2.2970    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    2.2402    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    1.0132   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.9463   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    1.9998   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -1.1740   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813   -1.2463   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6039    0.0561    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261   -0.5867    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1371    1.0154   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5348    0.8564    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998    0.9816    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -2.3571   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -1.0012   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910   -0.7672   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -0.9742   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086   -0.0968   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331    1.0810   -2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7859    1.2229    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269   -1.5288   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -3.0077   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   -0.0992    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8044   -2.3394    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402   -0.0344    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351    2.2129    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    3.2285    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    3.1438    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -1.7245   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451   -1.8743   -2.0986 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  2  0
 11 12  1  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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  2  0
 31  3  1  0
 28  7  1  0
 27 10  1  0
 23 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside	HMDB
Formononetin 7-O-beta-D-glucopyranoside	HMDB
Formononetin 7-O-glucoside	HMDB
Formononetin glucoside	HMDB
Formononetin-7-glucoside	HMDB
Formononetin-7-O-beta-D-glucopyranoside	HMDB
Ononin?	HMDB
Ononoside	HMDB
Calycosin-7-O-beta-D-glucoside	MeSH
Ononin	MeSH

Chemical Formula

C₂₂H₂₂O₉

Average Molecular Weight

430.4047

Monoisotopic Molecular Weight

430.126382302

IUPAC Name

3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

ononin

CAS Registry Number

486-62-4

SMILES

COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C1=O

InChI Identifier

InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3

InChI Key

MGJLSBDCWOSMHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
4p-o-methylisoflavone
Isoflavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Pyranone
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an isoflavone-7-O-β-D-glucoside (ONONIN )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033987)
Cytoplasm (HMDB: HMDB0033987)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033987)

Source

Exogenous

Exogenous (HMDB: HMDB0033987)

Food

Food (HMDB: HMDB0033987)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pea

Chickpea (FooDB: FOOD00047)

Pulses (FooDB: FOOD00867)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 - 219 °C	Not Available
Boiling Point	697.80 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	228 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.630 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.13	ALOGPS
logP	0.61	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.33 m³·mol⁻¹	ChemAxon
Polarizability	43.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.616	31661259
DarkChem	[M-H]-	199.973	31661259
DeepCCS	[M+H]+	200.981	30932474
DeepCCS	[M-H]-	198.623	30932474
DeepCCS	[M-2H]-	232.35	30932474
DeepCCS	[M+Na]+	207.578	30932474
AllCCS	[M+H]+	202.2	32859911
AllCCS	[M+H-H2O]+	199.7	32859911
AllCCS	[M+NH4]+	204.5	32859911
AllCCS	[M+Na]+	205.1	32859911
AllCCS	[M-H]-	198.5	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	199.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ononin	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C1=O	4540.6	Standard polar	33892256
Ononin	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C1=O	3823.8	Standard non polar	33892256
Ononin	COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C1=O	4192.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ononin,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=CC=C3C2=O)C=C1	4135.8	Semi standard non polar	33892256
Ononin,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1	4091.6	Semi standard non polar	33892256
Ononin,1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1	4087.1	Semi standard non polar	33892256
Ononin,1TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	4102.6	Semi standard non polar	33892256
Ononin,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1	3940.3	Semi standard non polar	33892256
Ononin,2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1	3935.9	Semi standard non polar	33892256
Ononin,2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3942.5	Semi standard non polar	33892256
Ononin,2TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1	3888.5	Semi standard non polar	33892256
Ononin,2TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3911.6	Semi standard non polar	33892256
Ononin,2TMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3909.1	Semi standard non polar	33892256
Ononin,3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1	3812.9	Semi standard non polar	33892256
Ononin,3TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3833.3	Semi standard non polar	33892256
Ononin,3TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3813.8	Semi standard non polar	33892256
Ononin,3TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3800.8	Semi standard non polar	33892256
Ononin,4TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1	3764.2	Semi standard non polar	33892256
Ononin,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC=C3C2=O)C=C1	4382.7	Semi standard non polar	33892256
Ononin,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1	4372.9	Semi standard non polar	33892256
Ononin,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1	4363.8	Semi standard non polar	33892256
Ononin,1TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4385.4	Semi standard non polar	33892256
Ononin,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1	4508.0	Semi standard non polar	33892256
Ononin,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1	4482.5	Semi standard non polar	33892256
Ononin,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4499.1	Semi standard non polar	33892256
Ononin,2TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1	4466.5	Semi standard non polar	33892256
Ononin,2TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4492.1	Semi standard non polar	33892256
Ononin,2TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4490.4	Semi standard non polar	33892256
Ononin,3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(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)C4O)=CC=C3C2=O)C=C1	4586.3	Semi standard non polar	33892256
Ononin,3TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4614.4	Semi standard non polar	33892256
Ononin,3TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4584.8	Semi standard non polar	33892256
Ononin,3TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4582.2	Semi standard non polar	33892256
Ononin,4TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(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)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1	4693.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ononin GC-MS (Non-derivatized) - 70eV, Positive	splash10-096r-9315300000-8a7d05d41f74bb989976	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ononin GC-MS (3 TMS) - 70eV, Positive	splash10-001i-2283139000-75069057828723a050ab	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ononin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin LC-ESI-TOF , negative-QTOF	splash10-016r-0090500000-abc3ab9be6f16dc9bb67	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-2b4aa9f7667e91c7c304	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-40e8330b6def47a6f880	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin LC-ESI-TOF , negative-QTOF	splash10-0udi-0090000000-c0392fd74b36839d6a6e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin LC-ESI-TOF , negative-QTOF	splash10-014i-0090000000-754d1e4621f3b19aa9f0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin 6V, Positive-QTOF	splash10-014i-0090100000-89891ae7ca252639316b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin 15V, Positive-QTOF	splash10-0159-0090600000-0bd2d7a22643c7b7e7d8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin 40V, Positive-QTOF	splash10-014i-0090000000-496bc7f7d879774e97c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin 6V, Positive-QTOF	splash10-014i-0090000000-b8d9391a9a76a5888f40	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin 6V, Negative-QTOF	splash10-014i-0090000000-ea90c4ffb25fd7cea52c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin 6V, Positive-QTOF	splash10-0fk9-0290000000-5417c9c50111adb8ca97	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin 6V, Positive-QTOF	splash10-0gb9-0090000000-2e2c31304f7319d7c97d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ononin 6V, Positive-QTOF	splash10-0gb9-0090000000-c90955aa0c9703704205	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 10V, Positive-QTOF	splash10-0159-0191700000-9abf847b1eb16f6bdbce	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 20V, Positive-QTOF	splash10-014i-0090000000-593966db5b30d21f8dfe	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 40V, Positive-QTOF	splash10-014i-2390000000-e6093874c26996bf0191	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 10V, Positive-QTOF	splash10-0159-0191700000-9abf847b1eb16f6bdbce	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 20V, Positive-QTOF	splash10-014i-0090000000-593966db5b30d21f8dfe	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 40V, Positive-QTOF	splash10-014i-2390000000-e6093874c26996bf0191	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 10V, Negative-QTOF	splash10-00or-1151900000-1e96ad8c2b5c0946a28b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 20V, Negative-QTOF	splash10-014i-1191100000-b11f18f51a14196c87e4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 40V, Negative-QTOF	splash10-014i-3290000000-e69eaf894af3fad1989a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 10V, Negative-QTOF	splash10-00or-1151900000-1e96ad8c2b5c0946a28b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 20V, Negative-QTOF	splash10-014i-1191100000-b11f18f51a14196c87e4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ononin 40V, Negative-QTOF	splash10-014i-3290000000-e69eaf894af3fad1989a	2015-04-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ononin

METLIN ID

Not Available

PubChem Compound

3733033

PDB ID

Not Available

ChEBI ID

7775

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1699401

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Ononin (HMDB0033987)

MOL for HMDB0033987 (Ononin)

3D MOL for HMDB0033987 (Ononin)

3D SDF for HMDB0033987 (Ononin)

3D-SDF for HMDB0033987 (Ononin)

PDB for HMDB0033987 (Ononin)

3D PDB for HMDB0033987 (Ononin)

SMILES for HMDB0033987 (Ononin)

INCHI for HMDB0033987 (Ononin)

Structure for HMDB0033987 (Ononin)

3D Structure for HMDB0033987 (Ononin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra