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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:06:23 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040545

Secondary Accession Numbers

HMDB40545

Metabolite Identification

Common Name

4'-Methylliquiritigenin 7-rhamnoside

Description

4'-Methylliquiritigenin 7-rhamnoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 4'-Methylliquiritigenin 7-rhamnoside has been detected, but not quantified in, fruits. This could make 4'-methylliquiritigenin 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4'-Methylliquiritigenin 7-rhamnoside.

Structure

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


  Mrv0541 05061311562D          

 30 33  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    2.1434    1.2375    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
    4.2868    0.8250    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    2.8579    0.8250    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    0.0000    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
   -1.4289    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   -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
    3.5724    2.0625    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  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 16  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27 13  1  0  0  0  0
 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
M  END

HMDB0040545
     RDKit          3D
4'-Methylliquiritigenin 7-rhamnoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    9.3565   -0.9759    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651   -1.5404    0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -0.9842    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775    0.0916    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.6107    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    0.0913   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    0.7095   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    1.5831   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    2.3280   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    3.5468   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.5303   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    2.0489   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    1.2304   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.0217   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.7908    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -0.4938    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -1.4434   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847   -0.8743   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274   -1.5919   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -0.7811    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7595   -0.0704    0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128    0.0327    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -0.0070    2.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   -0.5728    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.1579    2.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   -0.5206   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    0.2657   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -0.2357   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -0.9731   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -1.5000   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -0.9868    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259    0.0963    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3391   -1.4803    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.4908    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    1.4635    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    1.3637    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    2.2498   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.8598   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    3.0324   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    1.6427   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    0.4797   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.1675   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035   -1.9502   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831   -0.9111   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -2.4701   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7483   -1.7989    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3965   -0.6214   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    1.0520    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080    0.7941    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.6388    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.1217    3.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.5117    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -1.3799   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782   -2.3448   -1.4872 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 28  7  1  0
 27 11  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 30 54  1  0
M  END


  Mrv0541 05061311562D          

 30 33  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    2.1434    1.2375    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
    4.2868    0.8250    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    2.8579    0.8250    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    0.0000    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
   -1.4289    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   -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
    3.5724    2.0625    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  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 16  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27 13  1  0  0  0  0
 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040545

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(C)C(O)C(O)C1O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O8/c1-11-19(24)20(25)21(26)22(28-11)29-14-7-8-15-16(23)10-17(30-18(15)9-14)12-3-5-13(27-2)6-4-12/h3-9,11,17,19-22,24-26H,10H2,1-2H3

> <INCHI_KEY>
NWKQVQSCGKFWMB-UHFFFAOYSA-N

> <FORMULA>
C22H24O8

> <MOLECULAR_WEIGHT>
416.4212

> <EXACT_MASS>
416.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.235454808878046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.4134093013333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.253393365416223

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212105040100377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200358649215

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
104.39189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040545
     RDKit          3D
4'-Methylliquiritigenin 7-rhamnoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    9.3565   -0.9759    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651   -1.5404    0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -0.9842    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775    0.0916    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.6107    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    0.0913   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    0.7095   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    1.5831   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    2.3280   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    3.5468   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.5303   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    2.0489   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    1.2304   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.0217   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.7908    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -0.4938    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -1.4434   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847   -0.8743   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274   -1.5919   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -0.7811    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7595   -0.0704    0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128    0.0327    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -0.0070    2.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   -0.5728    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.1579    2.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   -0.5206   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    0.2657   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -0.2357   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -0.9731   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -1.5000   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -0.9868    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259    0.0963    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3391   -1.4803    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.4908    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    1.4635    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    1.3637    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    2.2498   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.8598   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    3.0324   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    1.6427   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    0.4797   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.1675   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035   -1.9502   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831   -0.9111   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -2.4701   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7483   -1.7989    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3965   -0.6214   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    1.0520    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080    0.7941    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.6388    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.1217    3.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.5117    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -1.3799   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782   -2.3448   -1.4872 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 28  7  1  0
 27 11  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 30 54  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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   0.000   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       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   27                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7    8   14                                                       
CONECT    8    7   15                                                       
CONECT    9   14   18                                                       
CONECT   10   16   17                                                       
CONECT   11    1   19   28                                                  
CONECT   12    3    4   17                                                  
CONECT   13    5    6   27                                                  
CONECT   14    7    9   29                                                  
CONECT   15    8   16   18                                                  
CONECT   16   10   15   23                                                  
CONECT   17   10   12   30                                                  
CONECT   18    9   15   30                                                  
CONECT   19   11   20   24                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   28   29                                                  
CONECT   23   16                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27    2   13                                                       
CONECT   28   11   22                                                       
CONECT   29   14   22                                                       
CONECT   30   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0040545
HETATM    1  C1  UNL     1       9.357  -0.976   1.148  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.465  -1.540   0.189  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.202  -0.984   0.058  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.777   0.092   0.818  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.509   0.611   0.650  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.620   0.091  -0.267  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.290   0.710  -0.376  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.153   1.583  -1.619  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.877   2.328  -1.459  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.752   3.547  -1.656  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.707   1.530  -1.038  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.574   2.049  -1.148  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.622   1.230  -0.728  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.430  -0.022  -0.230  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.486  -0.791   0.170  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.835  -0.494   0.156  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.604  -1.443  -0.536  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.885  -0.874  -0.652  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.727  -1.592  -1.670  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.575  -0.781   0.675  1.00  0.00           C  
HETATM   21  O5  UNL     1      -7.760  -0.070   0.485  1.00  0.00           O  
HETATM   22  C17 UNL     1      -5.713   0.033   1.614  1.00  0.00           C  
HETATM   23  O6  UNL     1      -6.177  -0.007   2.919  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.328  -0.573   1.608  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.431   0.158   2.372  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.139  -0.521  -0.129  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.942   0.266  -0.539  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.249  -0.236  -0.438  1.00  0.00           O  
HETATM   29  C21 UNL     1       5.040  -0.973  -1.019  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.309  -1.500  -0.858  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.888  -0.987   2.132  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.526   0.096   0.851  1.00  0.00           H  
HETATM   33  H3  UNL     1      10.339  -1.480   1.111  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.488   0.491   1.536  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.244   1.463   1.288  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.081   1.364   0.492  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.013   2.250  -1.761  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.078   0.860  -2.479  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.711   3.032  -1.540  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.599   1.643  -0.819  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.141   0.480  -0.218  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.723   0.167  -1.055  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.103  -1.950  -2.522  1.00  0.00           H  
HETATM   44  H14 UNL     1      -7.483  -0.911  -2.114  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.247  -2.470  -1.258  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.748  -1.799   1.049  1.00  0.00           H  
HETATM   47  H17 UNL     1      -8.396  -0.621  -0.024  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.629   1.052   1.218  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.808   0.794   3.375  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.330  -1.639   1.869  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.671   0.122   3.336  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.056  -1.512   0.261  1.00  0.00           H  
HETATM   53  H23 UNL     1       4.337  -1.380  -1.741  1.00  0.00           H  
HETATM   54  H24 UNL     1       6.578  -2.345  -1.487  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   29
CONECT    7    8   28   36
CONECT    8    9   37   38
CONECT    9   10   10   11
CONECT   11   12   12   27
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   26
CONECT   15   16
CONECT   16   17   24   41
CONECT   17   18
CONECT   18   19   20   42
CONECT   19   43   44   45
CONECT   20   21   22   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   51
CONECT   26   27   27   52
CONECT   27   28
CONECT   29   30   30   53
CONECT   30   54
END

HMDB0040545
     RDKit          3D
4'-Methylliquiritigenin 7-rhamnoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    9.3565   -0.9759    1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4651   -1.5404    0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -0.9842    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775    0.0916    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.6107    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    0.0913   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    0.7095   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    1.5831   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8768    2.3280   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    3.5468   -1.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    1.5303   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    2.0489   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    1.2304   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.0217   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.7908    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346   -0.4938    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -1.4434   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847   -0.8743   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7274   -1.5919   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -0.7811    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7595   -0.0704    0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7128    0.0327    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -0.0070    2.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   -0.5728    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    0.1579    2.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   -0.5206   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    0.2657   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -0.2357   -0.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -0.9731   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -1.5000   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -0.9868    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259    0.0963    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3391   -1.4803    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.4908    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    1.4635    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    1.3637    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    2.2498   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.8598   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    3.0324   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5992    1.6427   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    0.4797   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.1675   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035   -1.9502   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4831   -0.9111   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -2.4701   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7483   -1.7989    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3965   -0.6214   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    1.0520    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080    0.7941    3.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.6388    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    0.1217    3.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.5117    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -1.3799   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782   -2.3448   -1.4872 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 28  7  1  0
 27 11  1  0
 24 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 29 53  1  0
 30 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₈

Average Molecular Weight

416.4212

Monoisotopic Molecular Weight

416.147117744

IUPAC Name

2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

83697-43-2

SMILES

COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(C)C(O)C(O)C1O)C=C2

InChI Identifier

InChI=1S/C22H24O8/c1-11-19(24)20(25)21(26)22(28-11)29-14-7-8-15-16(23)10-17(30-18(15)9-14)12-3-5-13(27-2)6-4-12/h3-9,11,17,19-22,24-26H,10H2,1-2H3

InChI Key

NWKQVQSCGKFWMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Flavanone
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Monocyclic benzene moiety
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Polyol
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040545)
Cytoplasm (HMDB: HMDB0040545)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040545)

Source

Exogenous

Food

Food (HMDB: HMDB0040545)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040545)

Not Available

Nutrient (HMDB: HMDB0040545)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	1.68	ALOGPS
logP	1.41	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.39 m³·mol⁻¹	ChemAxon
Polarizability	43.24 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]+	198.426	31661259
DarkChem	[M-H]-	194.698	31661259
DeepCCS	[M+H]+	193.595	30932474
DeepCCS	[M-H]-	191.237	30932474
DeepCCS	[M-2H]-	224.772	30932474
DeepCCS	[M+Na]+	200.0	30932474
AllCCS	[M+H]+	202.4	32859911
AllCCS	[M+H-H2O]+	199.8	32859911
AllCCS	[M+NH4]+	204.7	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	198.6	32859911
AllCCS	[M+Na-2H]-	199.1	32859911
AllCCS	[M+HCOO]-	199.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Methylliquiritigenin 7-rhamnoside	COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(C)C(O)C(O)C1O)C=C2	4714.3	Standard polar	33892256
4'-Methylliquiritigenin 7-rhamnoside	COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(C)C(O)C(O)C1O)C=C2	3549.9	Standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside	COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(C)C(O)C(O)C1O)C=C2	3870.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Methylliquiritigenin 7-rhamnoside,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	3732.1	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3735.5	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3711.0	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3676.7	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3668.2	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3646.2	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3599.7	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	3999.9	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	3990.1	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	3975.2	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4160.5	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4158.6	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4141.8	Semi standard non polar	33892256
4'-Methylliquiritigenin 7-rhamnoside,3TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(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)C=C3O2)C=C1	4265.8	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 - 4'-Methylliquiritigenin 7-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-9115000000-e600aabb1a1f45bf9ab3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside GC-MS (3 TMS) - 70eV, Positive	splash10-014i-3132029000-a99f966425f546c9ec0b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 10V, Positive-QTOF	splash10-00xs-0292300000-edd2756ebd0958fbf85b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 20V, Positive-QTOF	splash10-00di-0690000000-5d3f07e2c66cc493c5ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 40V, Positive-QTOF	splash10-0019-0930000000-4cc142786e7ada117687	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 10V, Negative-QTOF	splash10-014i-1172900000-0231f14accb3dbe3cc29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 20V, Negative-QTOF	splash10-014i-1191000000-a5d36befe25eacd2af23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 40V, Negative-QTOF	splash10-0uxr-1290000000-07f54f42831f10eb295a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 10V, Positive-QTOF	splash10-014i-0022900000-3e762829b00bd4fdbe8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 20V, Positive-QTOF	splash10-067i-0048900000-6dcbb0ccd0a1196fb1b4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 40V, Positive-QTOF	splash10-001i-0091000000-58c4c950526f431bf4a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 10V, Negative-QTOF	splash10-014i-0000900000-59127853b11fb63b2634	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 20V, Negative-QTOF	splash10-014i-0030900000-f33b07f8c8599484ea38	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methylliquiritigenin 7-rhamnoside 40V, Negative-QTOF	splash10-00l6-4290000000-b0c65a040948c5311af0	2021-09-24	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

FDB020315

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752850

PDB ID

Not Available

ChEBI ID

173155

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 4'-Methylliquiritigenin 7-rhamnoside (HMDB0040545)

MOL for HMDB0040545 (4'-Methylliquiritigenin 7-rhamnoside)

3D MOL for HMDB0040545 (4'-Methylliquiritigenin 7-rhamnoside)

3D SDF for HMDB0040545 (4'-Methylliquiritigenin 7-rhamnoside)

3D-SDF for HMDB0040545 (4'-Methylliquiritigenin 7-rhamnoside)

PDB for HMDB0040545 (4'-Methylliquiritigenin 7-rhamnoside)

3D PDB for HMDB0040545 (4'-Methylliquiritigenin 7-rhamnoside)

SMILES for HMDB0040545 (4'-Methylliquiritigenin 7-rhamnoside)

INCHI for HMDB0040545 (4'-Methylliquiritigenin 7-rhamnoside)

Structure for HMDB0040545 (4'-Methylliquiritigenin 7-rhamnoside)

3D Structure for HMDB0040545 (4'-Methylliquiritigenin 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra