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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:55 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029520

Secondary Accession Numbers

HMDB29520

Metabolite Identification

Common Name

Liquiritin

Description

Likviritin, also known as liquiritin, belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on Likviritin.

Structure

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


  Mrv0541 02241216462D          

 30 33  0  0  0  0            999 V2000
   -4.6437   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0029520
     RDKit          3D
Liquiritin
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.7754   -2.0797   -1.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -1.2498   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -1.2206   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.1215   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -0.0427   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -0.4929    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -0.6245    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -0.3160    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -0.4830    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -0.2173    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    0.7766    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    1.1525   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    2.4281    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153    2.3455    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    0.0508   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.2364    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -1.2027   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -1.0361   -2.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -1.4625    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -1.7040    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.1328   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.2680   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    0.7606    0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    0.6437    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    1.5172    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    1.4192    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561    2.3010    1.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927    0.4216    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -0.4454   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.3529   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -1.4686   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -2.0203   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.7843   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -0.7501    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -0.9854    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    0.1506   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    1.3051   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    3.2881    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953    2.6239   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3913    2.2119    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7511    0.3653   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    0.0328    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -2.0446   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -1.6991   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -2.3557   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -2.3607    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.3915   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    0.6290   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    2.2927    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    2.0068    2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1635    0.3239    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748   -1.2175   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 22  5  1  0
 30 24  1  0
 19 10  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END


  Mrv0541 02241216462D          

 30 33  0  0  0  0            999 V2000
   -4.6437   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029520

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2

> <INCHI_KEY>
DEMKZLAVQYISIA-UHFFFAOYSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.93395329315711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.22060527866666677

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.199625329703442

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.797958295138625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
101.4533

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029520
     RDKit          3D
Liquiritin
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.7754   -2.0797   -1.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -1.2498   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -1.2206   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.1215   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -0.0427   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -0.4929    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -0.6245    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -0.3160    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -0.4830    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -0.2173    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    0.7766    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    1.1525   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    2.4281    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153    2.3455    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    0.0508   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.2364    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -1.2027   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -1.0361   -2.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -1.4625    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -1.7040    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.1328   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.2680   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    0.7606    0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    0.6437    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    1.5172    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    1.4192    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561    2.3010    1.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927    0.4216    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -0.4454   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.3529   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -1.4686   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -2.0203   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.7843   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -0.7501    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -0.9854    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    0.1506   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    1.3051   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    3.2881    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953    2.6239   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3913    2.2119    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7511    0.3653   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    0.0328    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -2.0446   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -1.6991   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -2.3557   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -2.3607    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.3915   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    0.6290   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    2.2927    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    2.0068    2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1635    0.3239    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748   -1.2175   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 22  5  1  0
 30 24  1  0
 19 10  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -8.668  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.334   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.002  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.667   0.385   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.333  -0.385   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.333   2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.667   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.002   2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.334   1.925   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.333   4.235   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.666  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.666  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.668  -2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.000  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.000  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.668   0.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.335  -2.695   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.667  -1.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.002  -2.695   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.002  -4.235   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.667  -0.385   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.002   0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.002   1.925   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.336   2.695   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.668   0.385   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.336  -0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.336  -1.925   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.668  -2.695   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11    2   10                                                       
CONECT   12    8                                                            
CONECT   13    6   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   24   27   29                                                  
CONECT   29   21   28   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0029520
HETATM    1  O1  UNL     1       5.775  -2.080  -1.999  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.197  -1.250  -1.260  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.717  -1.221  -1.257  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.192   0.122  -0.864  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.804  -0.043  -0.385  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.492  -0.493   0.875  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.182  -0.624   1.262  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.895  -0.316   0.420  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.154  -0.483   0.905  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.304  -0.217   0.183  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.091   0.777   0.813  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.039   1.153  -0.140  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.742   2.428   0.227  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.415   2.346   1.423  1.00  0.00           O  
HETATM   15  C11 UNL     1      -6.048   0.051  -0.322  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.680  -0.236   0.865  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.325  -1.203  -0.773  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.761  -1.036  -2.050  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.183  -1.463   0.183  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.660  -1.704   1.458  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.559   0.133  -0.836  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.766   0.268  -1.234  1.00  0.00           C  
HETATM   23  O8  UNL     1       3.961   0.761   0.135  1.00  0.00           O  
HETATM   24  C16 UNL     1       5.325   0.644   0.243  1.00  0.00           C  
HETATM   25  C17 UNL     1       6.044   1.517   1.032  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.435   1.419   1.159  1.00  0.00           C  
HETATM   27  O9  UNL     1       8.156   2.301   1.955  1.00  0.00           O  
HETATM   28  C19 UNL     1       8.093   0.422   0.473  1.00  0.00           C  
HETATM   29  C20 UNL     1       7.365  -0.445  -0.313  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.992  -0.353  -0.441  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.333  -1.469  -2.280  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.384  -2.020  -0.532  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.211   0.784  -1.754  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.292  -0.750   1.579  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.056  -0.985   2.272  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.157   0.151  -0.844  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.558   1.305  -1.142  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.045   3.288   0.293  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.495   2.624  -0.566  1.00  0.00           H  
HETATM   40  H10 UNL     1      -7.391   2.212   1.317  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.751   0.365  -1.125  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.207   0.033   1.674  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.054  -2.045  -0.776  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.010  -1.699  -2.092  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.594  -2.356  -0.117  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.066  -2.361   1.935  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.307   0.391  -1.545  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.983   0.629  -2.243  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.538   2.293   1.566  1.00  0.00           H  
HETATM   50  H20 UNL     1       8.276   2.007   2.935  1.00  0.00           H  
HETATM   51  H21 UNL     1       9.163   0.324   0.552  1.00  0.00           H  
HETATM   52  H22 UNL     1       7.875  -1.217  -0.844  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4   31   32
CONECT    4    5   23   33
CONECT    5    6    6   22
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   21
CONECT    9   10
CONECT   10   11   19   36
CONECT   11   12
CONECT   12   13   15   37
CONECT   13   14   38   39
CONECT   14   40
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   19   43
CONECT   18   44
CONECT   19   20   45
CONECT   20   46
CONECT   21   22   22   47
CONECT   22   48
CONECT   23   24
CONECT   24   25   25   30
CONECT   25   26   49
CONECT   26   27   28   28
CONECT   27   50
CONECT   28   29   51
CONECT   29   30   30   52
END

HMDB0029520
     RDKit          3D
Liquiritin
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.7754   -2.0797   -1.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -1.2498   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7169   -1.2206   -1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.1215   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -0.0427   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -0.4929    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -0.6245    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -0.3160    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -0.4830    0.9054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -0.2173    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    0.7766    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    1.1525   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    2.4281    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4153    2.3455    1.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    0.0508   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.2364    0.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -1.2027   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -1.0361   -2.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -1.4625    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -1.7040    1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.1328   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.2680   -1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612    0.7606    0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    0.6437    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    1.5172    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    1.4192    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1561    2.3010    1.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927    0.4216    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -0.4454   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.3529   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -1.4686   -2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -2.0203   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.7843   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -0.7501    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -0.9854    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567    0.1506   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    1.3051   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    3.2881    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953    2.6239   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3913    2.2119    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7511    0.3653   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2071    0.0328    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -2.0446   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -1.6991   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942   -2.3557   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -2.3607    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.3915   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    0.6290   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380    2.2927    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    2.0068    2.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1635    0.3239    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748   -1.2175   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 22  5  1  0
 30 24  1  0
 19 10  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxyflavanone 4'-O-glucoside	MeSH
Likviriton	MeSH
Liquiritin	MeSH
Liquiritoside	MeSH
4',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside)	HMDB
4',7-Dihydroxyflavanone 4'-(beta-D-glucoside)	HMDB
Likviritin	HMDB

Chemical Formula

C₂₁H₂₂O₉

Average Molecular Weight

418.394

Monoisotopic Molecular Weight

418.126382302

IUPAC Name

7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

551-15-5

SMILES

OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2

InChI Key

DEMKZLAVQYISIA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	212 °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	0.98 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.22	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.45 m³·mol⁻¹	ChemAxon
Polarizability	41.93 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]+	199.609	31661259
DarkChem	[M-H]-	197.896	31661259
DeepCCS	[M+H]+	195.341	30932474
DeepCCS	[M-H]-	192.983	30932474
DeepCCS	[M-2H]-	226.338	30932474
DeepCCS	[M+Na]+	201.548	30932474
AllCCS	[M+H]+	199.4	32859911
AllCCS	[M+H-H2O]+	196.9	32859911
AllCCS	[M+NH4]+	201.7	32859911
AllCCS	[M+Na]+	202.4	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Liquiritin	OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O	4692.9	Standard polar	33892256
Liquiritin	OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O	3846.7	Standard non polar	33892256
Liquiritin	OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O	4175.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Liquiritin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O)C1O	4017.1	Semi standard non polar	33892256
Liquiritin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC2=C1	3999.7	Semi standard non polar	33892256
Liquiritin,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)OC(CO)C(O)C1O	3982.7	Semi standard non polar	33892256
Liquiritin,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C1O	3980.6	Semi standard non polar	33892256
Liquiritin,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C1O	3975.8	Semi standard non polar	33892256
Liquiritin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O)C(O)C1O	3956.3	Semi standard non polar	33892256
Liquiritin,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C1O[Si](C)(C)C	3907.0	Semi standard non polar	33892256
Liquiritin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O)C1O	3948.3	Semi standard non polar	33892256
Liquiritin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C)C1O	3967.8	Semi standard non polar	33892256
Liquiritin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O)C1O[Si](C)(C)C	3950.1	Semi standard non polar	33892256
Liquiritin,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3)OC2=C1	3912.6	Semi standard non polar	33892256
Liquiritin,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3)OC2=C1	3922.3	Semi standard non polar	33892256
Liquiritin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3)OC2=C1	3905.1	Semi standard non polar	33892256
Liquiritin,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C)C1O	3903.8	Semi standard non polar	33892256
Liquiritin,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	3918.6	Semi standard non polar	33892256
Liquiritin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O)C1O	3854.2	Semi standard non polar	33892256
Liquiritin,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3856.4	Semi standard non polar	33892256
Liquiritin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C)C1O	3886.4	Semi standard non polar	33892256
Liquiritin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O)C(O)C1O[Si](C)(C)C	3857.7	Semi standard non polar	33892256
Liquiritin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3878.0	Semi standard non polar	33892256
Liquiritin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3880.7	Semi standard non polar	33892256
Liquiritin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3874.5	Semi standard non polar	33892256
Liquiritin,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3)OC2=C1	3833.6	Semi standard non polar	33892256
Liquiritin,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3)OC2=C1	3837.4	Semi standard non polar	33892256
Liquiritin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)OC2=C1	3852.7	Semi standard non polar	33892256
Liquiritin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3818.1	Semi standard non polar	33892256
Liquiritin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3818.3	Semi standard non polar	33892256
Liquiritin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3823.3	Semi standard non polar	33892256
Liquiritin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3837.5	Semi standard non polar	33892256
Liquiritin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3)OC2=C1	3815.9	Semi standard non polar	33892256
Liquiritin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3810.5	Semi standard non polar	33892256
Liquiritin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O)C1O	4257.4	Semi standard non polar	33892256
Liquiritin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC2=C1	4260.9	Semi standard non polar	33892256
Liquiritin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)OC(CO)C(O)C1O	4251.4	Semi standard non polar	33892256
Liquiritin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C1O	4260.5	Semi standard non polar	33892256
Liquiritin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C1O	4243.6	Semi standard non polar	33892256
Liquiritin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O)C(O)C1O	4429.9	Semi standard non polar	33892256
Liquiritin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4423.0	Semi standard non polar	33892256
Liquiritin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4433.4	Semi standard non polar	33892256
Liquiritin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4463.5	Semi standard non polar	33892256
Liquiritin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4423.8	Semi standard non polar	33892256
Liquiritin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3)OC2=C1	4432.9	Semi standard non polar	33892256
Liquiritin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3)OC2=C1	4438.2	Semi standard non polar	33892256
Liquiritin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1	4418.6	Semi standard non polar	33892256
Liquiritin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4425.7	Semi standard non polar	33892256
Liquiritin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4437.6	Semi standard non polar	33892256
Liquiritin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4563.1	Semi standard non polar	33892256
Liquiritin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4562.7	Semi standard non polar	33892256
Liquiritin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4590.4	Semi standard non polar	33892256
Liquiritin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4574.6	Semi standard non polar	33892256
Liquiritin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4595.6	Semi standard non polar	33892256
Liquiritin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4594.7	Semi standard non polar	33892256
Liquiritin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4590.6	Semi standard non polar	33892256
Liquiritin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3)OC2=C1	4583.7	Semi standard non polar	33892256
Liquiritin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1	4584.3	Semi standard non polar	33892256
Liquiritin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3)OC2=C1	4602.8	Semi standard non polar	33892256
Liquiritin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4723.7	Semi standard non polar	33892256
Liquiritin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4743.8	Semi standard non polar	33892256
Liquiritin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4719.9	Semi standard non polar	33892256
Liquiritin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4702.0	Semi standard non polar	33892256
Liquiritin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=O)CC(C3=CC=C(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)C=C3)OC2=C1	4688.4	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 - Liquiritin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg0-8945300000-54dc4c804660eaad2acc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-3614129000-17b836940d0edc01a4ec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin LC-ESI-QTOF , negative-QTOF	splash10-066r-0070900000-46ea92a0b30441b59a05	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin LC-ESI-QTOF , negative-QTOF	splash10-0a4i-0190000000-870077f4ca693ab1b14d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin LC-ESI-QTOF , negative-QTOF	splash10-00kr-0900000000-fd307cf29d74444caaf6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0090000000-76cae76d04d47f2d9425	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0290000000-c96f557fc203dc65a1b3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 6V, Positive-QTOF	splash10-052r-0930000000-23d6a682a847c13e5243	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 6V, Positive-QTOF	splash10-014i-0030900000-8901bb0149e07ba7a9a6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 40V, Negative-QTOF	splash10-00kr-0900000000-8af5c30c7c86287631b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 10V, Negative-QTOF	splash10-066r-0060900000-5ae3f3a1bb4e32b859a6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 20V, Negative-QTOF	splash10-0a4i-0190000000-9f1fea35c35bb8390e2c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 20V, Positive-QTOF	splash10-0a4i-0290000000-c96f557fc203dc65a1b3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 10V, Positive-QTOF	splash10-0a4i-0090000000-76cae76d04d47f2d9425	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 6V, Positive-QTOF	splash10-0aor-0490300000-33a394c7d171b3ac06ae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 6V, Positive-QTOF	splash10-014i-2900000000-f351a6da140c623b52f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 6V, Positive-QTOF	splash10-014i-2900000000-06779dad719ace7fb920	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 6V, Positive-QTOF	splash10-014i-0030900000-f16288b83beea15f5a5d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 6V, Positive-QTOF	splash10-000i-0930000000-0fea65c5ae122ea8bcd7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 6V, Positive-QTOF	splash10-0aor-0390300000-2093bb783f81806255dc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Liquiritin 6V, Positive-QTOF	splash10-014i-0030900000-d4ee950280d6602a24a8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritin 10V, Positive-QTOF	splash10-0ap0-0290500000-2acdca0de73c2154063f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritin 20V, Positive-QTOF	splash10-0a4r-0490000000-4315996b1ca1b75789ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritin 40V, Positive-QTOF	splash10-0079-1930000000-9d8bc1022d9f29e6af24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritin 10V, Negative-QTOF	splash10-066r-2383900000-af38d02460a761f4cc18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritin 20V, Negative-QTOF	splash10-0a4i-1291000000-57bec9874e11facdf991	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritin 40V, Negative-QTOF	splash10-0a4u-5590000000-649de9d16e72abbefe9a	2016-08-03	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

FDB000656

KNApSAcK ID

Not Available

Chemspider ID

3021864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3794292

PDB ID

Not Available

ChEBI ID

Not Available

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

Wang W, Hu X, Zhao Z, Liu P, Hu Y, Zhou J, Zhou D, Wang Z, Guo D, Guo H: Antidepressant-like effects of liquiritin and isoliquiritin from Glycyrrhiza uralensis in the forced swimming test and tail suspension test in mice. Prog Neuropsychopharmacol Biol Psychiatry. 2008 Jul 1;32(5):1179-84. doi: 10.1016/j.pnpbp.2007.12.021. Epub 2008 Jan 18. [PubMed:18289754 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Liquiritin (HMDB0029520)

MOL for HMDB0029520 (Liquiritin)

3D MOL for HMDB0029520 (Liquiritin)

3D SDF for HMDB0029520 (Liquiritin)

3D-SDF for HMDB0029520 (Liquiritin)

PDB for HMDB0029520 (Liquiritin)

3D PDB for HMDB0029520 (Liquiritin)

SMILES for HMDB0029520 (Liquiritin)

INCHI for HMDB0029520 (Liquiritin)

Structure for HMDB0029520 (Liquiritin)

3D Structure for HMDB0029520 (Liquiritin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra