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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:44:30 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037490

Secondary Accession Numbers

HMDB37490

Metabolite Identification

Common Name

Neoliquiritin

Description

Neoliquiritin 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. Neoliquiritin has been detected, but not quantified in, herbs and spices. This could make neoliquiritin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neoliquiritin.

Structure

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

  Mrv0541 05061309482D          

 30 33  0  0  0  0            999 V2000
    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    2.0625    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
   -0.7145    1.2375    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
   -1.4289    2.4750    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
    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
    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0037490
     RDKit          3D
Neoliquiritin
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.5740   -0.5152   -3.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.3880   -2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -0.3947   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    0.4215   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    0.3094    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.7550    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    0.6224    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8491    0.0451    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992   -0.0803    2.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611   -0.4008    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139   -0.2647   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.0208    0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -0.0292   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.1152    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    0.0668   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    0.2201    0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    0.2008    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.8769    1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -1.0159    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010   -2.3449    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8881   -2.3920   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533    0.1342    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9936   -0.2987    1.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    1.2737    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742    2.4277    1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    1.5059    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    2.3144   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -0.1347   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.2819   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.2323   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    0.1057   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -1.4321   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.4701   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    1.2110    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    0.9727    3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504   -0.5012    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974   -0.8551   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -0.6375   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    0.2772    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.0419   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -1.0422   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -3.1433    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640   -2.4236    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -2.5135   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    0.5114   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    0.0683    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    1.1034    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017    2.8158    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    2.0672    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    1.7473   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -0.1857   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -0.4403   -3.1907 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
  8 10  1  0
 10 11  2  0
  4 12  1  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
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 11  5  1  0
 30 13  1  0
 26 17  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  1  0
M  END

  Mrv0541 05061309482D          

 30 33  0  0  0  0            999 V2000
    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    2.0625    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
   -0.7145    1.2375    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
   -1.4289    2.4750    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
    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
    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037490

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

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

> <INCHI_KEY>
HJBUYKZTEBZNSH-UHFFFAOYSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.84372671198298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.22060527866666677

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200226695766993

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.470854099726065

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722577

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
101.45329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037490
     RDKit          3D
Neoliquiritin
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.5740   -0.5152   -3.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.3880   -2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -0.3947   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    0.4215   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    0.3094    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.7550    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    0.6224    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8491    0.0451    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992   -0.0803    2.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611   -0.4008    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139   -0.2647   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.0208    0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -0.0292   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.1152    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    0.0668   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    0.2201    0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    0.2008    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.8769    1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -1.0159    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010   -2.3449    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8881   -2.3920   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533    0.1342    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9936   -0.2987    1.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    1.2737    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742    2.4277    1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    1.5059    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    2.3144   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -0.1347   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.2819   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.2323   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    0.1057   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -1.4321   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.4701   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    1.2110    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    0.9727    3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504   -0.5012    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974   -0.8551   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -0.6375   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    0.2772    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.0419   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -1.0422   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -3.1433    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640   -2.4236    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -2.5135   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    0.5114   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    0.0683    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    1.1034    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017    2.8158    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    2.0672    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    1.7473   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -0.1857   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -0.4403   -3.1907 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
  8 10  1  0
 10 11  2  0
  4 12  1  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
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 11  5  1  0
 30 13  1  0
 26 17  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 29 52  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   11                                                       
CONECT    4    2   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7   12   16                                                       
CONECT    8   14   15                                                       
CONECT    9   17   22                                                       
CONECT   10    1    2   15                                                  
CONECT   11    3    4   23                                                  
CONECT   12    5    7   28                                                  
CONECT   13    6   14   16                                                  
CONECT   14    8   13   24                                                  
CONECT   15    8   10   29                                                  
CONECT   16    7   13   29                                                  
CONECT   17    9   18   30                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   28   30                                                  
CONECT   22    9                                                            
CONECT   23   11                                                            
CONECT   24   14                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   12   21                                                       
CONECT   29   15   16                                                       
CONECT   30   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0037490
HETATM    1  O1  UNL     1       2.574  -0.515  -3.649  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.710  -0.388  -2.403  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.048  -0.395  -1.766  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.062   0.422  -0.498  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.349   0.309   0.190  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.545   0.755   1.477  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.791   0.622   2.085  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.849   0.045   1.413  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.099  -0.080   2.042  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.661  -0.401   0.131  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.414  -0.265  -0.468  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.980   0.021   0.329  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.704  -0.029  -0.219  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.568   0.115   0.534  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.731   0.067  -0.008  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.811   0.220   0.814  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.151   0.201   0.456  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.839  -0.877   1.081  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.037  -1.016   0.395  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.701  -2.345   0.697  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.888  -2.392  -0.032  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.953   0.134   0.705  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.994  -0.299   1.532  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.224   1.274   1.387  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.974   2.428   1.153  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.856   1.506   0.807  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.014   2.314  -0.326  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.880  -0.135  -1.357  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.258  -0.282  -2.128  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.525  -0.232  -1.584  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.748   0.106  -2.497  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.394  -1.432  -1.547  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.838   1.470  -0.798  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.732   1.211   2.025  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.937   0.973   3.091  1.00  0.00           H  
HETATM   36  H6  UNL     1       9.850  -0.501   1.537  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.497  -0.855  -0.394  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.337  -0.638  -1.477  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.677   0.277   1.617  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.336   0.042  -0.619  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.787  -1.042  -0.697  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.030  -3.143   0.356  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.964  -2.424   1.775  1.00  0.00           H  
HETATM   44  H14 UNL     1      -6.660  -2.514  -0.993  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.440   0.511  -0.240  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.857   0.068   2.455  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.137   1.103   2.481  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.802   2.816   0.262  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.271   2.067   1.549  1.00  0.00           H  
HETATM   50  H20 UNL     1      -4.083   1.747  -1.150  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.858  -0.186  -1.860  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.129  -0.440  -3.191  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4   31   32
CONECT    4    5   12   33
CONECT    5    6    6   11
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   10
CONECT    9   36
CONECT   10   11   11   37
CONECT   11   38
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15   39
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   40
CONECT   18   19
CONECT   19   20   22   41
CONECT   20   21   42   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   26   47
CONECT   25   48
CONECT   26   27   49
CONECT   27   50
CONECT   28   29   51
CONECT   29   30   30   52
END

HMDB0037490
     RDKit          3D
Neoliquiritin
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.5740   -0.5152   -3.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.3880   -2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -0.3947   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    0.4215   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    0.3094    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    0.7550    1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913    0.6224    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8491    0.0451    1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992   -0.0803    2.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611   -0.4008    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139   -0.2647   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796    0.0208    0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -0.0292   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.1152    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    0.0668   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    0.2201    0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514    0.2008    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.8769    1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -1.0159    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010   -2.3449    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8881   -2.3920   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533    0.1342    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9936   -0.2987    1.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2244    1.2737    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742    2.4277    1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557    1.5059    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    2.3144   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -0.1347   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.2819   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.2323   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    0.1057   -2.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -1.4321   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    1.4701   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    1.2110    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    0.9727    3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8504   -0.5012    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974   -0.8551   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -0.6375   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    0.2772    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364    0.0419   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874   -1.0422   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0303   -3.1433    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9640   -2.4236    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -2.5135   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404    0.5114   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569    0.0683    2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    1.1034    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017    2.8158    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    2.0672    1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    1.7473   -1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -0.1857   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -0.4403   -3.1907 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
  8 10  1  0
 10 11  2  0
  4 12  1  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
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 11  5  1  0
 30 13  1  0
 26 17  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 14 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 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
Glucoliquiritigenin	HMDB

Chemical Formula

C₂₁H₂₂O₉

Average Molecular Weight

418.394

Monoisotopic Molecular Weight

418.126382302

IUPAC Name

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

Traditional Name

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

CAS Registry Number

5088-75-5

SMILES

OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037490)
Cytoplasm (HMDB: HMDB0037490)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037490)

Source

Exogenous

Exogenous (HMDB: HMDB0037490)

Food

Food (HMDB: HMDB0037490)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037490)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037490)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	164 - 166 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4899 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.14 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.22	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.47	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	41.84 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]+	198.808	31661259
DarkChem	[M-H]-	193.256	31661259
DeepCCS	[M+H]+	196.129	30932474
DeepCCS	[M-H]-	193.764	30932474
DeepCCS	[M-2H]-	227.324	30932474
DeepCCS	[M+Na]+	202.419	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]-	195.7	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
Neoliquiritin	OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4615.8	Standard polar	33892256
Neoliquiritin	OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	3883.1	Standard non polar	33892256
Neoliquiritin	OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O	4181.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neoliquiritin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	3982.0	Semi standard non polar	33892256
Neoliquiritin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	4016.1	Semi standard non polar	33892256
Neoliquiritin,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	3963.8	Semi standard non polar	33892256
Neoliquiritin,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1O	3965.9	Semi standard non polar	33892256
Neoliquiritin,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	3959.1	Semi standard non polar	33892256
Neoliquiritin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	3972.3	Semi standard non polar	33892256
Neoliquiritin,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	3882.5	Semi standard non polar	33892256
Neoliquiritin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3927.0	Semi standard non polar	33892256
Neoliquiritin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3927.7	Semi standard non polar	33892256
Neoliquiritin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3928.7	Semi standard non polar	33892256
Neoliquiritin,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	3906.5	Semi standard non polar	33892256
Neoliquiritin,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3932.3	Semi standard non polar	33892256
Neoliquiritin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3904.8	Semi standard non polar	33892256
Neoliquiritin,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	3880.3	Semi standard non polar	33892256
Neoliquiritin,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	3893.3	Semi standard non polar	33892256
Neoliquiritin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	3857.9	Semi standard non polar	33892256
Neoliquiritin,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3823.7	Semi standard non polar	33892256
Neoliquiritin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	3891.0	Semi standard non polar	33892256
Neoliquiritin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	3845.7	Semi standard non polar	33892256
Neoliquiritin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3839.5	Semi standard non polar	33892256
Neoliquiritin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3848.0	Semi standard non polar	33892256
Neoliquiritin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3838.6	Semi standard non polar	33892256
Neoliquiritin,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3818.0	Semi standard non polar	33892256
Neoliquiritin,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3819.5	Semi standard non polar	33892256
Neoliquiritin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3836.3	Semi standard non polar	33892256
Neoliquiritin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3815.4	Semi standard non polar	33892256
Neoliquiritin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3815.0	Semi standard non polar	33892256
Neoliquiritin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3819.2	Semi standard non polar	33892256
Neoliquiritin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3810.7	Semi standard non polar	33892256
Neoliquiritin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3789.1	Semi standard non polar	33892256
Neoliquiritin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3802.6	Semi standard non polar	33892256
Neoliquiritin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	4219.1	Semi standard non polar	33892256
Neoliquiritin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C=C1	4270.7	Semi standard non polar	33892256
Neoliquiritin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O	4230.3	Semi standard non polar	33892256
Neoliquiritin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1O	4243.7	Semi standard non polar	33892256
Neoliquiritin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4228.2	Semi standard non polar	33892256
Neoliquiritin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	4457.6	Semi standard non polar	33892256
Neoliquiritin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4398.0	Semi standard non polar	33892256
Neoliquiritin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4412.3	Semi standard non polar	33892256
Neoliquiritin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4412.1	Semi standard non polar	33892256
Neoliquiritin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4403.0	Semi standard non polar	33892256
Neoliquiritin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	4438.5	Semi standard non polar	33892256
Neoliquiritin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4449.9	Semi standard non polar	33892256
Neoliquiritin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4424.9	Semi standard non polar	33892256
Neoliquiritin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4404.6	Semi standard non polar	33892256
Neoliquiritin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4414.2	Semi standard non polar	33892256
Neoliquiritin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4579.2	Semi standard non polar	33892256
Neoliquiritin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4540.3	Semi standard non polar	33892256
Neoliquiritin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4599.1	Semi standard non polar	33892256
Neoliquiritin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4585.8	Semi standard non polar	33892256
Neoliquiritin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4554.4	Semi standard non polar	33892256
Neoliquiritin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4569.3	Semi standard non polar	33892256
Neoliquiritin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4558.0	Semi standard non polar	33892256
Neoliquiritin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)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=C3O2)C=C1	4576.7	Semi standard non polar	33892256
Neoliquiritin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)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=C3O2)C=C1	4572.3	Semi standard non polar	33892256
Neoliquiritin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)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=C3O2)C=C1	4593.8	Semi standard non polar	33892256
Neoliquiritin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4725.4	Semi standard non polar	33892256
Neoliquiritin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4749.1	Semi standard non polar	33892256
Neoliquiritin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4717.1	Semi standard non polar	33892256
Neoliquiritin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=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	4673.1	Semi standard non polar	33892256
Neoliquiritin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)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=C3O2)C=C1	4676.8	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 - Neoliquiritin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg0-7946300000-7dde0075cab48c2959f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-3614129000-17b836940d0edc01a4ec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoliquiritin 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 - Neoliquiritin 10V, Positive-QTOF	splash10-0aor-0290500000-6444d46e92cd075946af	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 20V, Positive-QTOF	splash10-0a4r-0390000000-a403039aa83c1cdaf47b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 40V, Positive-QTOF	splash10-000i-1960000000-1bf6bdb1984801934c49	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 10V, Negative-QTOF	splash10-066r-2283900000-0f564bfd944b130d740f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 20V, Negative-QTOF	splash10-0a4i-1291000000-a862ca497c0903afd774	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 40V, Negative-QTOF	splash10-0aou-5490000000-e95f1f9fdb1915039b74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 10V, Positive-QTOF	splash10-0aor-0090500000-b12c017398c4e7350363	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 20V, Positive-QTOF	splash10-0a4i-0090000000-664af622ee6e767f2b70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 40V, Positive-QTOF	splash10-0a4r-0890000000-a09aa40ee53f992901c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 10V, Negative-QTOF	splash10-014i-0030900000-0ea66597fc3590723a1f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 20V, Negative-QTOF	splash10-0aor-0190700000-4e55e78025f57b52c197	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoliquiritin 40V, Negative-QTOF	splash10-0ap0-0970200000-c8abcd7b66fe4cb5d9e0	2021-09-23	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

FDB016562

KNApSAcK ID

C00008194

Chemspider ID

12944960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13473703

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1861521

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 Neoliquiritin (HMDB0037490)

MOL for HMDB0037490 (Neoliquiritin)

3D MOL for HMDB0037490 (Neoliquiritin)

3D SDF for HMDB0037490 (Neoliquiritin)

3D-SDF for HMDB0037490 (Neoliquiritin)

PDB for HMDB0037490 (Neoliquiritin)

3D PDB for HMDB0037490 (Neoliquiritin)

SMILES for HMDB0037490 (Neoliquiritin)

INCHI for HMDB0037490 (Neoliquiritin)

Structure for HMDB0037490 (Neoliquiritin)

3D Structure for HMDB0037490 (Neoliquiritin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra