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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:25:55 UTC

Update Date

2022-03-07 02:54:30 UTC

HMDB ID

HMDB0035444

Secondary Accession Numbers

HMDB35444

Metabolite Identification

Common Name

Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]

Description

Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 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. Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] has been detected, but not quantified in, herbs and spices. This could make liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside].

Structure

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

  Mrv0541 05061308282D          

 42 46  0  0  0  0            999 V2000
    6.2372    4.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    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
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    3.3999    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
    1.4289    0.0000    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
    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
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    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    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
    6.4773    1.3099    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
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    2.0945    0.0000 C   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
    5.3732    1.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    3.0644    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121    1.3099    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   -0.4125    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
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
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 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
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 41 24  1  0  0  0  0
 41 27  1  0  0  0  0
 42 13  1  0  0  0  0
 42 28  1  0  0  0  0
M  END

HMDB0035444
     RDKit          3D
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]
 74 78  0  0  0  0  0  0  0  0999 V2000
   -7.4113    2.2957   -2.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734    1.8499   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    0.9874   -2.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7353    2.0780   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    2.9440    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    2.6080    1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    2.1982   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.3507   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.4102    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.8825    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -1.6766    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0673   -0.7398    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7650    2.6975   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    3.2589   -2.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    2.2678   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3786    1.4615   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938    1.0661    0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750    1.0189    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    1.4165   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482    0.9622    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -0.3579   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -0.9480   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -3.4201    1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -4.3755    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -4.6678   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -5.1420   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -3.9655    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -5.0298    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -2.8072    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -3.2622    2.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027    0.6180    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    0.4271    1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882    3.2698   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2477    2.4408   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    2.7487    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3867    2.1141   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7447   -2.1740   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9360    0.3858   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    3.1937   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2833    3.3775   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3974    2.6599   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0170    0.2223    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    0.3528    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -0.5297   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -1.5595   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.3072    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -5.4470   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -3.8185   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -5.1056   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -3.7208   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -5.8207    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -2.5832    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -3.6320    3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7038    0.4520    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
M  END

  Mrv0541 05061308282D          

 42 46  0  0  0  0            999 V2000
    6.2372    4.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    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
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    2.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4773    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7322    2.0945    0.0000 C   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
    5.3732    1.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    3.0644    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121    1.3099    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   -0.4125    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
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  2  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 11  1  0  0  0  0
 28 12  1  0  0  0  0
 28 25  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 13  2  0  0  0  0
 32 15  1  0  0  0  0
 33 18  2  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 25  1  0  0  0  0
 37 12  1  0  0  0  0
 37 27  1  0  0  0  0
 38 16  1  0  0  0  0
 38 26  1  0  0  0  0
 39 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 40 26  1  0  0  0  0
 41 24  1  0  0  0  0
 41 27  1  0  0  0  0
 42 13  1  0  0  0  0
 42 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035444

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1(CO)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)41-24-23(35)22(34)21(10-29)40-26(24)38-16-5-2-14(3-6-16)19-9-18(33)17-7-4-15(32)8-20(17)39-19/h2-8,19,21-27,29-30,32,34-36H,9-12H2,1H3

> <INCHI_KEY>
DFVHSVJRAHZUGZ-UHFFFAOYSA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.5453

> <EXACT_MASS>
592.179205732

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
59.641171196115465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.614768371

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.025277338774087

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.797949786226448

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569267272

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
137.27499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035444
     RDKit          3D
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]
 74 78  0  0  0  0  0  0  0  0999 V2000
   -7.4113    2.2957   -2.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734    1.8499   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    0.9874   -2.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8387    2.3791   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    2.0780   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    2.9440    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    2.6080    1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    2.1982   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.3507   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.4102    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.8825    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -1.6766    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -2.1233    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -1.3041    1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -0.7398    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.0880    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    0.6600    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.4555    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    1.0419   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    2.4205   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    2.6975   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    3.2589   -2.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    2.2678   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2529    2.7158   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    2.3131   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786    1.4615   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938    1.0661    0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750    1.0189    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    1.4165   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482    0.9622    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -0.3579   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -0.9480   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -3.4201    1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -4.3755    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -4.6678   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -5.1420   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -3.9655    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -5.0298    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -2.8072    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -3.2622    2.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027    0.6180    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    0.4271    1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882    3.2698   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334    1.5085   -3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2477    2.4408   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    2.7487    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    4.0120    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    2.8877    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    3.2489   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    2.1141   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487    0.5699    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -0.9923    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -2.1740   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    0.2668    2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.3038    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.3858   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    3.1937   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    2.4244   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2833    3.3775   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3974    2.6599   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0170    0.2223    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    0.3528    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -0.5297   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -1.5595   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.3072    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -5.4470   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -3.8185   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -5.1056   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -3.7208   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -5.8207    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -2.5832    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -3.6320    3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849   -0.0365   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.4520    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 18 31  1  0
 31 32  2  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 10 41  1  0
 41 42  1  0
 41  5  1  0
 39 12  1  0
 32 15  1  0
 30 19  1  0
 29 23  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  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      11.643   7.878   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.060   4.230   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.107   3.910   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.482   6.346   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   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  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.091   2.445   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.567   3.910   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.030   3.086   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.075   5.720   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.626   1.969   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.583   2.445   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.728   5.441   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    5   14                                                       
CONECT    3    6   14                                                       
CONECT    4    7   15                                                       
CONECT    5    2   16                                                       
CONECT    6    3   16                                                       
CONECT    7    4   17                                                       
CONECT    8   15   20                                                       
CONECT    9   18   19                                                       
CONECT   10   21   29                                                       
CONECT   11   28   30                                                       
CONECT   12   28   37                                                       
CONECT   13    1   31   42                                                  
CONECT   14    2    3   19                                                  
CONECT   15    4    8   32                                                  
CONECT   16    5    6   38                                                  
CONECT   17    7   18   20                                                  
CONECT   18    9   17   33                                                  
CONECT   19    9   14   39                                                  
CONECT   20    8   17   39                                                  
CONECT   21   10   22   40                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   26   41                                                  
CONECT   25   27   28   36                                                  
CONECT   26   24   38   40                                                  
CONECT   27   25   37   41                                                  
CONECT   28   11   12   25   42                                             
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   18                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   25                                                            
CONECT   37   12   27                                                       
CONECT   38   16   26                                                       
CONECT   39   19   20                                                       
CONECT   40   21   26                                                       
CONECT   41   24   27                                                       
CONECT   42   13   28                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0035444
HETATM    1  C1  UNL     1      -7.411   2.296  -2.777  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.173   1.850  -2.078  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.394   0.987  -2.559  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.839   2.379  -0.861  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.735   2.078  -0.082  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.825   2.944   1.184  1.00  0.00           C  
HETATM    7  O3  UNL     1      -6.025   2.608   1.833  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.399   2.198  -0.713  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.524   1.351  -0.100  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.203   0.410   0.617  1.00  0.00           C  
HETATM   11  O5  UNL     1      -2.915  -0.882   0.206  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.375  -1.677   1.217  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.988  -2.123   0.935  1.00  0.00           C  
HETATM   14  O6  UNL     1      -0.067  -1.304   1.570  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.067  -0.740   1.039  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.879   0.088   1.836  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.020   0.660   1.322  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.421   0.456   0.017  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.631   1.042  -0.563  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.496   2.420  -1.108  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.765   2.697  -1.871  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.810   3.259  -2.970  1.00  0.00           O  
HETATM   23  C16 UNL     1       7.037   2.268  -1.260  1.00  0.00           C  
HETATM   24  C17 UNL     1       8.253   2.716  -1.770  1.00  0.00           C  
HETATM   25  C18 UNL     1       9.441   2.313  -1.197  1.00  0.00           C  
HETATM   26  C19 UNL     1       9.379   1.461  -0.115  1.00  0.00           C  
HETATM   27  O8  UNL     1      10.594   1.066   0.449  1.00  0.00           O  
HETATM   28  C20 UNL     1       8.175   1.019   0.388  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.963   1.416  -0.180  1.00  0.00           C  
HETATM   30  O9  UNL     1       5.748   0.962   0.337  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.615  -0.358  -0.752  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.461  -0.948  -0.262  1.00  0.00           C  
HETATM   33  O10 UNL     1      -0.805  -3.420   1.415  1.00  0.00           O  
HETATM   34  C24 UNL     1      -1.545  -4.375   0.719  1.00  0.00           C  
HETATM   35  C25 UNL     1      -0.949  -4.668  -0.630  1.00  0.00           C  
HETATM   36  O11 UNL     1       0.355  -5.142  -0.386  1.00  0.00           O  
HETATM   37  C26 UNL     1      -3.006  -3.966   0.654  1.00  0.00           C  
HETATM   38  O12 UNL     1      -3.803  -5.030   1.046  1.00  0.00           O  
HETATM   39  C27 UNL     1      -3.262  -2.807   1.603  1.00  0.00           C  
HETATM   40  O13 UNL     1      -2.805  -3.262   2.863  1.00  0.00           O  
HETATM   41  C28 UNL     1      -4.703   0.618   0.371  1.00  0.00           C  
HETATM   42  O14 UNL     1      -5.354   0.427   1.585  1.00  0.00           O  
HETATM   43  H1  UNL     1      -7.288   3.270  -3.278  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.733   1.509  -3.470  1.00  0.00           H  
HETATM   45  H3  UNL     1      -8.248   2.441  -2.034  1.00  0.00           H  
HETATM   46  H4  UNL     1      -3.972   2.749   1.841  1.00  0.00           H  
HETATM   47  H5  UNL     1      -4.880   4.012   0.842  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.035   2.888   2.776  1.00  0.00           H  
HETATM   49  H7  UNL     1      -3.033   3.249  -0.502  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.387   2.114  -1.813  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.949   0.570   1.695  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.335  -0.992   2.120  1.00  0.00           H  
HETATM   53  H11 UNL     1      -0.745  -2.174  -0.147  1.00  0.00           H  
HETATM   54  H12 UNL     1       1.592   0.267   2.865  1.00  0.00           H  
HETATM   55  H13 UNL     1       3.656   1.304   1.930  1.00  0.00           H  
HETATM   56  H14 UNL     1       4.936   0.386  -1.432  1.00  0.00           H  
HETATM   57  H15 UNL     1       4.315   3.194  -0.342  1.00  0.00           H  
HETATM   58  H16 UNL     1       3.655   2.424  -1.835  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.283   3.378  -2.612  1.00  0.00           H  
HETATM   60  H18 UNL     1      10.397   2.660  -1.591  1.00  0.00           H  
HETATM   61  H19 UNL     1      11.017   0.222   0.071  1.00  0.00           H  
HETATM   62  H20 UNL     1       8.119   0.353   1.234  1.00  0.00           H  
HETATM   63  H21 UNL     1       2.921  -0.530  -1.791  1.00  0.00           H  
HETATM   64  H22 UNL     1       0.924  -1.559  -0.965  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.497  -5.307   1.316  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.558  -5.447  -1.143  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.867  -3.819  -1.304  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.827  -5.106  -1.259  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.242  -3.721  -0.391  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.226  -5.821   1.295  1.00  0.00           H  
HETATM   71  H29 UNL     1      -4.330  -2.583   1.624  1.00  0.00           H  
HETATM   72  H30 UNL     1      -3.528  -3.632   3.407  1.00  0.00           H  
HETATM   73  H31 UNL     1      -5.085  -0.037  -0.414  1.00  0.00           H  
HETATM   74  H32 UNL     1      -4.704   0.452   2.335  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    8   41
CONECT    6    7   46   47
CONECT    7   48
CONECT    8    9   49   50
CONECT    9   10
CONECT   10   11   41   51
CONECT   11   12
CONECT   12   13   39   52
CONECT   13   14   33   53
CONECT   14   15
CONECT   15   16   16   32
CONECT   16   17   54
CONECT   17   18   18   55
CONECT   18   19   31
CONECT   19   20   30   56
CONECT   20   21   57   58
CONECT   21   22   22   23
CONECT   23   24   24   29
CONECT   24   25   59
CONECT   25   26   26   60
CONECT   26   27   28
CONECT   27   61
CONECT   28   29   29   62
CONECT   29   30
CONECT   31   32   32   63
CONECT   32   64
CONECT   33   34
CONECT   34   35   37   65
CONECT   35   36   66   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   72
CONECT   41   42   73
CONECT   42   74
END

HMDB0035444
     RDKit          3D
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]
 74 78  0  0  0  0  0  0  0  0999 V2000
   -7.4113    2.2957   -2.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734    1.8499   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    0.9874   -2.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8387    2.3791   -0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    2.0780   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252    2.9440    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    2.6080    1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    2.1982   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    1.3507   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.4102    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145   -0.8825    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -1.6766    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -2.1233    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -1.3041    1.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673   -0.7398    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.0880    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    0.6600    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.4555    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    1.0419   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    2.4205   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    2.6975   -1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    3.2589   -2.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    2.2678   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2529    2.7158   -1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    2.3131   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786    1.4615   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938    1.0661    0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750    1.0189    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625    1.4165   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7482    0.9622    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147   -0.3579   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -0.9480   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -3.4201    1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -4.3755    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -4.6678   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -5.1420   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -3.9655    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -5.0298    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -2.8072    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -3.2622    2.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027    0.6180    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    0.4271    1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882    3.2698   -3.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334    1.5085   -3.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2477    2.4408   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    2.7487    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798    4.0120    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354    2.8877    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    3.2489   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    2.1141   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487    0.5699    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348   -0.9923    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -2.1740   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    0.2668    2.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    1.3038    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.3858   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    3.1937   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    2.4244   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2833    3.3775   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3974    2.6599   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0170    0.2223    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1187    0.3528    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -0.5297   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -1.5595   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -5.3072    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -5.4470   -1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -3.8185   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -5.1056   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -3.7208   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -5.8207    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -2.5832    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -3.6320    3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849   -0.0365   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.4520    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 18 31  1  0
 31 32  2  0
 13 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 10 41  1  0
 41 42  1  0
 41  5  1  0
 39 12  1  0
 32 15  1  0
 30 19  1  0
 29 23  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 10 51  1  0
 12 52  1  0
 13 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7,4'-Dihydroxyflavanone 4'-[3-acetylapiosy-L(1->2)-glucoside]	HMDB
5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₂O₁₄

Average Molecular Weight

592.5453

Monoisotopic Molecular Weight

592.179205732

IUPAC Name

5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate

Traditional Name

5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate

CAS Registry Number

226946-10-7

SMILES

CC(=O)OC1(CO)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C1O

InChI Identifier

InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)41-24-23(35)22(34)21(10-29)40-26(24)38-16-5-2-14(3-6-16)19-9-18(33)17-7-4-15(32)8-20(17)39-19/h2-8,19,21-27,29-30,32,34-36H,9-12H2,1H3

InChI Key

DFVHSVJRAHZUGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
7-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl ketone
Phenol ether
Aryl alkyl ketone
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ketone
Ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035444)
Cytoplasm (HMDB: HMDB0035444)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035444)

Source

Exogenous

Exogenous (HMDB: HMDB0035444)

Food

Food (HMDB: HMDB0035444)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035444)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035444)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	0.28	ALOGPS
logP	-0.61	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.28 m³·mol⁻¹	ChemAxon
Polarizability	59.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	236.351	31661259
DarkChem	[M-H]-	230.296	31661259
DeepCCS	[M+H]+	226.654	30932474
DeepCCS	[M-H]-	224.259	30932474
DeepCCS	[M-2H]-	257.399	30932474
DeepCCS	[M+Na]+	232.567	30932474
AllCCS	[M+H]+	230.9	32859911
AllCCS	[M+H-H2O]+	229.6	32859911
AllCCS	[M+NH4]+	232.0	32859911
AllCCS	[M+Na]+	232.3	32859911
AllCCS	[M-H]-	224.8	32859911
AllCCS	[M+Na-2H]-	227.1	32859911
AllCCS	[M+HCOO]-	229.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]	CC(=O)OC1(CO)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C1O	4872.7	Standard polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]	CC(=O)OC1(CO)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C1O	4528.0	Standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]	CC(=O)OC1(CO)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C1O	5120.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TMS,isomer #1	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O	4883.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TMS,isomer #2	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4874.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TMS,isomer #3	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4853.0	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TMS,isomer #4	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C1O	4893.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TMS,isomer #5	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O	4879.7	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TMS,isomer #6	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4890.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #1	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O	4750.5	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #10	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4765.7	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #11	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	4773.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #12	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4741.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #13	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C1O	4782.5	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #14	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C1O[Si](C)(C)C	4770.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #15	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4780.9	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #2	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C1O	4759.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #3	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4725.9	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #4	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4733.0	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #5	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4740.5	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #6	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4774.5	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #7	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	4764.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #8	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4725.9	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TMS,isomer #9	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4753.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #1	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C1O	4631.2	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #10	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4593.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #11	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	4659.8	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #12	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4641.2	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #13	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4650.8	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #14	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4661.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #15	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4647.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #16	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4618.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #17	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	4669.5	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #18	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4644.3	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #19	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4663.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #2	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O	4602.9	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #20	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C1O[Si](C)(C)C	4664.4	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #3	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O	4606.3	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #4	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C	4629.8	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #5	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	4640.5	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #6	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	4622.0	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #7	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C1O[Si](C)(C)C	4634.4	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #8	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4581.0	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],3TMS,isomer #9	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4589.7	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #1	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	4527.7	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #10	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4452.2	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #11	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4558.4	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #12	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4553.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #13	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4518.3	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #14	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4553.2	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #15	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4561.4	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #2	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	4518.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #3	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O)C1O[Si](C)(C)C	4531.4	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #4	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4477.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #5	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4494.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #6	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4495.5	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #7	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	4507.0	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #8	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	4514.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],4TMS,isomer #9	CC(=O)OC1(CO[Si](C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4497.4	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TBDMS,isomer #1	CC(=O)OC1(CO[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O	5092.5	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TBDMS,isomer #2	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5122.7	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TBDMS,isomer #3	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5107.6	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TBDMS,isomer #4	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	5095.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TBDMS,isomer #5	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O	5095.3	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TBDMS,isomer #6	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5113.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #1	CC(=O)OC1(CO[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O	5191.2	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #10	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5197.9	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #11	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5187.5	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #12	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O[Si](C)(C)C(C)(C)C	5188.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #13	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	5190.2	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #14	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5192.4	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #15	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5218.5	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #2	CC(=O)OC1(CO[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	5187.7	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #3	CC(=O)OC1(CO[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	5173.9	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #4	CC(=O)OC1(CO[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5195.0	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #5	CC(=O)OC1(CO[Si](C)(C)C(C)(C)C)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	5180.1	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #6	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5217.2	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #7	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	5202.4	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #8	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	5182.2	Semi standard non polar	33892256
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],2TBDMS,isomer #9	CC(=O)OC1(CO)COC(OC2C(OC3=CC=C(C4CC(=O)C5=CC=C(O)C=C5O4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5204.6	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 - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-06su-6312290000-512d7cd616dc6aa55fb1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-9221307000-fbcae735457b3be568f6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS ("Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside],1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	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 - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0pbi-1390760000-22aef55122c140de68d1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-0a4r-0390200000-aba5e1aae1bac1020f4a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-0a4r-1980100000-e07a8e6ca7c2afb1ee2d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-0a4l-5363390000-74f1976bd4d0b6af457c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-0a4i-8692230000-f0ab6ad554851833597b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-0a4i-9230000000-9a0d2ae4b4bea8dbfb5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 10V, Negative-QTOF	splash10-0006-0000090000-197363a4265c49aa7097	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 20V, Negative-QTOF	splash10-000f-0700090000-9a435e349ca91dab5cd4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 40V, Negative-QTOF	splash10-0a4i-0100900000-c397cbb63c8cbf00a061	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 10V, Positive-QTOF	splash10-0006-0000090000-6f7833ca44a45ce3ee8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 20V, Positive-QTOF	splash10-000m-0900040000-b4aa357854881982a08a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] 40V, Positive-QTOF	splash10-000i-0900200000-ee3cdedf307b04ea1068	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014127

KNApSAcK ID

C00014308

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74819334

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] → {[3-(acetyloxy)-5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxyoxolan-3-yl]methoxy}sulfonic acid	details
Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] → [4-(acetyloxy)-2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-(hydroxymethyl)oxolan-3-yl]oxidanesulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] → 6-[(2-{4-[(3-{[4-(acetyloxy)-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] (HMDB0035444)

MOL for HMDB0035444 (Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside])

3D MOL for HMDB0035444 (Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside])

3D SDF for HMDB0035444 (Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside])

3D-SDF for HMDB0035444 (Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside])

PDB for HMDB0035444 (Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside])

3D PDB for HMDB0035444 (Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside])

SMILES for HMDB0035444 (Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside])

INCHI for HMDB0035444 (Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside])

Structure for HMDB0035444 (Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside])

3D Structure for HMDB0035444 (Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions