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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:33:19 UTC

Update Date

2022-03-07 02:55:16 UTC

HMDB ID

HMDB0037317

Secondary Accession Numbers

HMDB37317

Metabolite Identification

Common Name

Neoisoliquiritin

Description

Neoisoliquiritin 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. Neoisoliquiritin has been detected, but not quantified in, several different foods, such as chickpeas (Cicer arietinum), green tea, teas (Camellia sinensis), herbal tea, and pulses. This could make neoisoliquiritin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neoisoliquiritin.

Structure

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


  Mrv0541 05061309422D          

 30 32  0  0  0  0            999 V2000
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    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
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    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
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  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 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0037317
     RDKit          3D
Neoisoliquiritin
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.7706   -2.8776   -1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -1.6060   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -1.1623   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -0.0518   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    0.1676   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -0.8169   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -0.5278   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240    0.6935    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1946    0.8979    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019    1.6502    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522    1.4188    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -0.9705   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.3138   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    0.8822   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.1622   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    0.7722   -0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.2061   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    0.0935    0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -0.6009    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -1.1016    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426   -0.1033    2.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3395    0.2171   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    0.8912    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215    1.1715   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    2.4760   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.9051   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.1524   -1.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -1.1164   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -1.7115   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -2.9689   -1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497   -1.9480   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    0.7750    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295   -1.7900   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0537   -1.3231   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    1.8005    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360    2.6439    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    2.1821    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    0.9566    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.9050    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -0.8322   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485   -1.5174    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -1.8415    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8929   -1.6750    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939    0.7576    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -0.5021   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    0.1990    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278    1.1779   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    2.7682   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214    0.3828   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    1.9398   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -1.7447   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -3.7703   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  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  1  0
 28 29  2  0
 29 30  1  0
 11  5  1  0
 29 12  1  0
 26 17  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 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
 30 52  1  0
M  END


  Mrv0541 05061309422D          

 30 32  0  0  0  0            999 V2000
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    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
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    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
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  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 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 21  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037317

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+

> <INCHI_KEY>
XQWFHGOIUZFQPJ-FPYGCLRLSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26870618579237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.361561250666667

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.078221194369432

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.009547235382033

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437225725

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
104.96409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037317
     RDKit          3D
Neoisoliquiritin
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.7706   -2.8776   -1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -1.6060   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -1.1623   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -0.0518   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    0.1676   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -0.8169   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -0.5278   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240    0.6935    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1946    0.8979    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019    1.6502    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522    1.4188    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -0.9705   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.3138   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    0.8822   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.1622   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    0.7722   -0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.2061   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    0.0935    0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -0.6009    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -1.1016    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426   -0.1033    2.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3395    0.2171   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    0.8912    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215    1.1715   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    2.4760   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.9051   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.1524   -1.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -1.1164   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -1.7115   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -2.9689   -1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497   -1.9480   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    0.7750    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295   -1.7900   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0537   -1.3231   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    1.8005    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360    2.6439    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    2.1821    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    0.9566    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.9050    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -0.8322   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485   -1.5174    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -1.8415    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8929   -1.6750    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939    0.7576    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -0.5021   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    0.1990    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278    1.1779   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    2.7682   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214    0.3828   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    1.9398   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -1.7447   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -3.7703   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  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  1  0
 28 29  2  0
 29 30  1  0
 11  5  1  0
 29 12  1  0
 26 17  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 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
 30 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      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.672   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -20.005   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -21.339   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -17.338  -0.770   0.000  0.00  0.00           O+0
CONECT    1    4   11                                                       
CONECT    2    5   11                                                       
CONECT    3    8   11                                                       
CONECT    4    1   12                                                       
CONECT    5    2   12                                                       
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8    3   15                                                       
CONECT    9   13   16                                                       
CONECT   10   17   22                                                       
CONECT   11    1    2    3                                                  
CONECT   12    4    5   23                                                  
CONECT   13    6    9   29                                                  
CONECT   14    7   15   16                                                  
CONECT   15    8   14   24                                                  
CONECT   16    9   14   25                                                  
CONECT   17   10   18   30                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   29   30                                                  
CONECT   22   10                                                            
CONECT   23   12                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   13   21                                                       
CONECT   30   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0037317
HETATM    1  O1  UNL     1       2.771  -2.878  -1.218  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.840  -1.606  -0.796  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.166  -1.162  -0.618  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.682  -0.052  -0.238  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.123   0.168  -0.131  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.010  -0.817  -0.434  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.380  -0.528  -0.306  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.824   0.694   0.109  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.195   0.898   0.210  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.902   1.650   0.402  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.552   1.419   0.293  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.569  -0.970  -0.617  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.371   0.314  -0.197  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.095   0.882  -0.040  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.052   0.162  -0.306  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.259   0.772  -0.133  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.507   0.206  -0.351  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.215   0.093   0.843  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.402  -0.601   0.693  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.963  -1.102   1.989  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.243  -0.103   2.897  1.00  0.00           O  
HETATM   22  C17 UNL     1      -6.340   0.217  -0.119  1.00  0.00           C  
HETATM   23  O6  UNL     1      -7.199   0.891   0.771  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.722   1.171  -1.064  1.00  0.00           C  
HETATM   25  O7  UNL     1      -5.874   2.476  -0.536  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.302   0.905  -1.426  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.678   2.152  -1.626  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.847  -1.116  -0.724  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.388  -1.711  -0.891  1.00  0.00           C  
HETATM   30  O9  UNL     1       0.455  -2.969  -1.305  1.00  0.00           O  
HETATM   31  H1  UNL     1       4.950  -1.948  -0.858  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.066   0.775   0.019  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.730  -1.790  -0.763  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.054  -1.323  -0.552  1.00  0.00           H  
HETATM   35  H5  UNL     1      10.510   1.800   0.515  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.236   2.644   0.738  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.816   2.182   0.527  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.203   0.957   0.035  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.002   1.905   0.296  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.380  -0.832  -0.698  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.148  -1.517   0.086  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.217  -1.842   2.399  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.893  -1.675   1.805  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.794   0.758   2.633  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.016  -0.502  -0.667  1.00  0.00           H  
HETATM   46  H16 UNL     1      -7.795   0.199   1.174  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.328   1.178  -2.002  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.818   2.768  -0.588  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.221   0.383  -2.403  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.788   1.940  -2.035  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.702  -1.745  -0.952  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.819  -3.770  -1.561  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   31
CONECT    4    5   32
CONECT    5    6    6   11
CONECT    6    7   33
CONECT    7    8    8   34
CONECT    8    9   10
CONECT    9   35
CONECT   10   11   11   36
CONECT   11   37
CONECT   12   13   13   29
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   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   29   51
CONECT   29   30
CONECT   30   52
END

HMDB0037317
     RDKit          3D
Neoisoliquiritin
 52 54  0  0  0  0  0  0  0  0999 V2000
    2.7706   -2.8776   -1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -1.6060   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -1.1623   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818   -0.0518   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    0.1676   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -0.8169   -0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -0.5278   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240    0.6935    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1946    0.8979    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019    1.6502    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522    1.4188    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -0.9705   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.3138   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950    0.8822   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519    0.1622   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    0.7722   -0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.2061   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    0.0935    0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -0.6009    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -1.1016    1.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426   -0.1033    2.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3395    0.2171   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1987    0.8912    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7215    1.1715   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    2.4760   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.9051   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6782    2.1524   -1.6259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -1.1164   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -1.7115   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -2.9689   -1.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497   -1.9480   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    0.7750    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7295   -1.7900   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0537   -1.3231   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    1.8005    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360    2.6439    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    2.1821    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    0.9566    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.9050    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -0.8322   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485   -1.5174    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -1.8415    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8929   -1.6750    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7939    0.7576    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164   -0.5021   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7948    0.1990    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3278    1.1779   -2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8181    2.7682   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214    0.3828   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    1.9398   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -1.7447   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -3.7703   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  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  1  0
 28 29  2  0
 29 30  1  0
 11  5  1  0
 29 12  1  0
 26 17  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 13 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
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Neoisoliquiritin, (e)-isomer	HMDB
Isoliquiritin	HMDB
4-((1E)-3-(2,4-Dihydroxyphenyl)-3-oxo-1-propen-1-yl)phenyl beta-D-glucopyranoside	HMDB
Neoisoliquiritin	MeSH

Chemical Formula

C₂₁H₂₂O₉

Average Molecular Weight

418.394

Monoisotopic Molecular Weight

418.126382302

IUPAC Name

(2E)-1-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-1-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

CAS Registry Number

59122-93-9

SMILES

OCC1OC(OC2=CC(O)=C(C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+

InChI Key

XQWFHGOIUZFQPJ-FPYGCLRLSA-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 o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Aryl ketone
Phenol ether
Phenoxy compound
Styrene
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037317)
Cytoplasm (HMDB: HMDB0037317)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037317)

Source

Exogenous

Food

Food (HMDB: HMDB0037317)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pea

Chickpea (FooDB: FOOD00047)

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0037317)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 - 232 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1292 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	0.67 g/L	ALOGPS
logP	0.74	ALOGPS
logP	1.36	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.96 m³·mol⁻¹	ChemAxon
Polarizability	42.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.394	30932474
DeepCCS	[M-H]-	190.999	30932474
DeepCCS	[M-2H]-	224.366	30932474
DeepCCS	[M+Na]+	199.363	30932474
AllCCS	[M+H]+	200.0	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	202.3	32859911
AllCCS	[M+Na]+	203.0	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	195.5	32859911
AllCCS	[M+HCOO]-	196.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neoisoliquiritin	OCC1OC(OC2=CC(O)=C(C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	5847.4	Standard polar	33892256
Neoisoliquiritin	OCC1OC(OC2=CC(O)=C(C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	4046.5	Standard non polar	33892256
Neoisoliquiritin	OCC1OC(OC2=CC(O)=C(C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	4199.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neoisoliquiritin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	4096.3	Semi standard non polar	33892256
Neoisoliquiritin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	4084.2	Semi standard non polar	33892256
Neoisoliquiritin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2O)C=C1	4145.2	Semi standard non polar	33892256
Neoisoliquiritin,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)OC(CO)C(O)C1O	4084.5	Semi standard non polar	33892256
Neoisoliquiritin,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C1O	4078.0	Semi standard non polar	33892256
Neoisoliquiritin,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C1O	4085.7	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O)C(O)C1O	4035.9	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1	3990.4	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1	3985.4	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1	4000.7	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C1O	3964.5	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C	3974.5	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C1O[Si](C)(C)C	3947.1	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	4012.0	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	4012.4	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3988.9	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	4012.4	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	3973.7	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	3957.3	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	3983.6	Semi standard non polar	33892256
Neoisoliquiritin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1	4034.8	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3905.8	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3905.2	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	3867.7	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	3885.2	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1	3890.6	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	3885.2	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1	3888.4	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3891.8	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1	3869.8	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1	3885.1	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1	3892.5	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3913.5	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3900.8	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3900.3	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3901.8	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3908.6	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3872.8	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3900.8	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3915.0	Semi standard non polar	33892256
Neoisoliquiritin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3945.1	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3843.4	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3914.5	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	3850.3	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1	3846.1	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3855.6	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3848.1	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1	3839.6	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3838.0	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3841.6	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3843.7	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3862.7	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3846.9	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3855.4	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3883.5	Semi standard non polar	33892256
Neoisoliquiritin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3851.7	Semi standard non polar	33892256
Neoisoliquiritin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3814.8	Semi standard non polar	33892256
Neoisoliquiritin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3840.7	Semi standard non polar	33892256
Neoisoliquiritin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3822.0	Semi standard non polar	33892256
Neoisoliquiritin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3844.1	Semi standard non polar	33892256
Neoisoliquiritin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3861.1	Semi standard non polar	33892256
Neoisoliquiritin,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1	3820.5	Semi standard non polar	33892256
Neoisoliquiritin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3831.6	Semi standard non polar	33892256
Neoisoliquiritin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O	4358.3	Semi standard non polar	33892256
Neoisoliquiritin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	4349.1	Semi standard non polar	33892256
Neoisoliquiritin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2O)C=C1	4408.4	Semi standard non polar	33892256
Neoisoliquiritin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)OC(CO)C(O)C1O	4358.2	Semi standard non polar	33892256
Neoisoliquiritin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C1O	4355.1	Semi standard non polar	33892256
Neoisoliquiritin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C1O	4359.0	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O)C(O)C1O	4551.5	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1	4547.6	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1	4554.8	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1	4552.7	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4503.2	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4511.3	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4481.2	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4485.4	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4516.6	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4502.6	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4495.9	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	4474.8	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	4467.8	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	4484.3	Semi standard non polar	33892256
Neoisoliquiritin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4562.0	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	4673.6	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4618.1	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	4575.9	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	4594.2	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4691.7	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	4603.2	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4687.1	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4683.8	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1	4662.9	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1	4671.8	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1	4686.2	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4664.4	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4609.0	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4677.9	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4661.1	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4603.9	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4589.0	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4590.7	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4625.6	Semi standard non polar	33892256
Neoisoliquiritin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4652.1	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4789.0	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O)=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	4771.0	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)/C=C/C1=CC=C(O)C=C1	4699.3	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4798.5	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4801.9	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1	4819.9	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1	4800.8	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4811.5	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4791.1	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4823.7	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4852.0	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4823.3	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4718.5	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4741.5	Semi standard non polar	33892256
Neoisoliquiritin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(C(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4715.5	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 - Neoisoliquiritin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-7935300000-87076b43f80a6aa5ce1b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoisoliquiritin GC-MS (3 TMS) - 70eV, Positive	splash10-01bi-4631019000-f5fc455996f436d32cf1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neoisoliquiritin 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 - Neoisoliquiritin 10V, Positive-QTOF	splash10-0aor-0390500000-c7bcad3329066f398f67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 20V, Positive-QTOF	splash10-0a4r-0590000000-7b95af3796ca4e41c64a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 40V, Positive-QTOF	splash10-00ks-2940000000-7c06f37bb6a2f9bc0d6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 10V, Negative-QTOF	splash10-066r-1593800000-a0fd8f6b016d84bcfb46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 20V, Negative-QTOF	splash10-0a4i-1491000000-cf21551385ab7eb6ee0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 40V, Negative-QTOF	splash10-0a4r-4970000000-89d4c44a3e52ba279a3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 10V, Negative-QTOF	splash10-0a4r-0390200000-163bc4897d143b063542	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 20V, Negative-QTOF	splash10-0ap0-2792100000-1e8f0cec7a9c8fd03e71	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 40V, Negative-QTOF	splash10-00or-1790000000-fc3a02b31bf17e9cfc32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 10V, Positive-QTOF	splash10-0aor-0390600000-988a82eec4cd9b47cccb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 20V, Positive-QTOF	splash10-052b-1793100000-3dd74f0c080fecdcfc6a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neoisoliquiritin 40V, Positive-QTOF	splash10-0avj-9813000000-ddb6eb191f998a9886b4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016336

KNApSAcK ID

C00007185

Chemspider ID

24785110

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14327425

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859771

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 Neoisoliquiritin (HMDB0037317)

MOL for HMDB0037317 (Neoisoliquiritin)

3D MOL for HMDB0037317 (Neoisoliquiritin)

3D SDF for HMDB0037317 (Neoisoliquiritin)

3D-SDF for HMDB0037317 (Neoisoliquiritin)

PDB for HMDB0037317 (Neoisoliquiritin)

3D PDB for HMDB0037317 (Neoisoliquiritin)

SMILES for HMDB0037317 (Neoisoliquiritin)

INCHI for HMDB0037317 (Neoisoliquiritin)

Structure for HMDB0037317 (Neoisoliquiritin)

3D Structure for HMDB0037317 (Neoisoliquiritin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra