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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:04:02 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041385

Secondary Accession Numbers

HMDB41385

Metabolite Identification

Common Name

6''-Acetylliquiritin

Description

6''-Acetylliquiritin 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. 6''-Acetylliquiritin has been detected, but not quantified in, herbs and spices. This could make 6''-acetylliquiritin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-Acetylliquiritin.

Structure

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

  Mrv0541 05061312382D          

 33 36  0  0  0  0            999 V2000
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.4315   -1.6500    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
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    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
    7.1447    0.0000    0.0000 O   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
    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
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  2  0  0  0  0
 25 13  1  0  0  0  0
 26 16  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 14  1  0  0  0  0
 31 23  1  0  0  0  0
 32 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
M  END

HMDB0041385
     RDKit          3D
6''-Acetylliquiritin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -8.3058    2.8998   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    1.7685   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702    0.6245   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046    1.9878   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    1.2604   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    0.3033   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.1799   -0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -0.5871    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.2431   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -0.9027    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    0.2088    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4628    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.3726    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -0.1022    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853    1.2646    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    1.3870    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275    1.9995    2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    0.7727    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    1.0021    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831    0.4117   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866   -0.4433   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185   -1.0603   -1.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -0.6652   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -0.0824   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.3055   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -1.4878    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -1.7454   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -1.4488    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -0.6814    2.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873   -2.0237    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -2.8392   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -0.9133   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541   -1.4935   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9715    2.9430   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8066    2.7422   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7194    3.8355   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    1.9168   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    0.6195   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    0.7853    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    0.3404    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    0.8998    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.3443    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -0.8654    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    1.4936    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    2.0138    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    1.6817    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    0.6125    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010   -0.5825   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.3339   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -2.1546   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -2.6243   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -2.2670    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.2658    2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879   -2.5712    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -2.7651   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037   -0.6871    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6437   -1.8877   -1.4169 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  6  1  0
 27 10  1  0
 25 14  1  0
 24 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
M  END

  Mrv0541 05061312382D          

 33 36  0  0  0  0            999 V2000
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.4315   -1.6500    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
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    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
    7.1447    0.0000    0.0000 O   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
    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
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  2  0  0  0  0
 25 13  1  0  0  0  0
 26 16  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 14  1  0  0  0  0
 31 23  1  0  0  0  0
 32 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041385

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O10/c1-11(24)30-10-19-20(27)21(28)22(29)23(33-19)31-14-5-2-12(3-6-14)17-9-16(26)15-7-4-13(25)8-18(15)32-17/h2-8,17,19-23,25,27-29H,9-10H2,1H3

> <INCHI_KEY>
HKUBLIRXXFRGKE-UHFFFAOYSA-N

> <FORMULA>
C23H24O10

> <MOLECULAR_WEIGHT>
460.4307

> <EXACT_MASS>
460.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.065918156334035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.6617306889999998

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20119071371625

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.797958357109647

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102814820589

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
110.60479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041385
     RDKit          3D
6''-Acetylliquiritin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -8.3058    2.8998   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    1.7685   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702    0.6245   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046    1.9878   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    1.2604   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    0.3033   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.1799   -0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -0.5871    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.2431   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -0.9027    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    0.2088    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4628    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.3726    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -0.1022    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853    1.2646    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    1.3870    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275    1.9995    2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    0.7727    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    1.0021    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831    0.4117   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866   -0.4433   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185   -1.0603   -1.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -0.6652   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -0.0824   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.3055   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -1.4878    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -1.7454   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -1.4488    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -0.6814    2.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873   -2.0237    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -2.8392   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -0.9133   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541   -1.4935   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9715    2.9430   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8066    2.7422   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7194    3.8355   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    1.9168   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    0.6195   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    0.7853    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    0.3404    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    0.8998    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.3443    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -0.8654    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    1.4936    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    2.0138    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    1.6817    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    0.6125    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010   -0.5825   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.3339   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -2.1546   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -2.6243   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -2.2670    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.2658    2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879   -2.5712    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -2.7651   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037   -0.6871    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6437   -1.8877   -1.4169 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  6  1  0
 27 10  1  0
 25 14  1  0
 24 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  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      22.673  -2.310   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      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    5   12                                                       
CONECT    3    6   12                                                       
CONECT    4    7   13                                                       
CONECT    5    2   14                                                       
CONECT    6    3   14                                                       
CONECT    7    4   15                                                       
CONECT    8   13   18                                                       
CONECT    9   16   17                                                       
CONECT   10   19   30                                                       
CONECT   11    1   24   30                                                  
CONECT   12    2    3   17                                                  
CONECT   13    4    8   25                                                  
CONECT   14    5    6   31                                                  
CONECT   15    7   16   18                                                  
CONECT   16    9   15   26                                                  
CONECT   17    9   12   32                                                  
CONECT   18    8   15   32                                                  
CONECT   19   10   20   33                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   31   33                                                  
CONECT   24   11                                                            
CONECT   25   13                                                            
CONECT   26   16                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   10   11                                                       
CONECT   31   14   23                                                       
CONECT   32   17   18                                                       
CONECT   33   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0041385
HETATM    1  C1  UNL     1      -8.306   2.900  -0.966  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.319   1.769  -1.240  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.770   0.625  -1.347  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.005   1.988  -1.364  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.882   1.260  -1.585  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.463   0.303  -0.522  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.186  -0.180  -0.955  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.506  -0.587   0.201  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.323  -1.243  -0.097  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.035  -0.903   0.226  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.344   0.209   0.942  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.692   0.463   1.218  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.700  -0.373   0.795  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.115  -0.102   1.087  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.385   1.265   1.617  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.850   1.387   1.851  1.00  0.00           C  
HETATM   17  O5  UNL     1       6.328   2.000   2.840  1.00  0.00           O  
HETATM   18  C13 UNL     1       6.764   0.773   0.898  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.130   1.002   0.911  1.00  0.00           C  
HETATM   20  C15 UNL     1       8.983   0.412  -0.000  1.00  0.00           C  
HETATM   21  C16 UNL     1       8.487  -0.443  -0.972  1.00  0.00           C  
HETATM   22  O6  UNL     1       9.318  -1.060  -1.913  1.00  0.00           O  
HETATM   23  C17 UNL     1       7.124  -0.665  -0.977  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.259  -0.082  -0.072  1.00  0.00           C  
HETATM   25  O7  UNL     1       4.890  -0.306  -0.077  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.326  -1.488   0.077  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.003  -1.745  -0.198  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.329  -1.449   1.111  1.00  0.00           C  
HETATM   29  O8  UNL     1      -3.846  -0.681   2.163  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.487  -2.024   0.354  1.00  0.00           C  
HETATM   31  O9  UNL     1      -3.998  -2.839  -0.636  1.00  0.00           O  
HETATM   32  C23 UNL     1      -5.335  -0.913  -0.319  1.00  0.00           C  
HETATM   33  O10 UNL     1      -5.754  -1.493  -1.511  1.00  0.00           O  
HETATM   34  H1  UNL     1      -8.971   2.943  -1.828  1.00  0.00           H  
HETATM   35  H2  UNL     1      -8.807   2.742  -0.002  1.00  0.00           H  
HETATM   36  H3  UNL     1      -7.719   3.836  -0.922  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.010   1.917  -1.898  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.028   0.620  -2.527  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.284   0.785   0.450  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.255   0.340   0.792  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.416   0.900   1.299  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.946   1.344   1.781  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.476  -0.865   1.836  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.823   1.494   2.550  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.132   2.014   0.822  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.481   1.682   1.692  1.00  0.00           H  
HETATM   47  H14 UNL     1      10.052   0.612   0.037  1.00  0.00           H  
HETATM   48  H15 UNL     1       9.501  -0.583  -2.800  1.00  0.00           H  
HETATM   49  H16 UNL     1       6.733  -1.334  -1.736  1.00  0.00           H  
HETATM   50  H17 UNL     1       3.121  -2.155  -0.261  1.00  0.00           H  
HETATM   51  H18 UNL     1       0.727  -2.624  -0.762  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.681  -2.267   1.510  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.932  -1.266   2.949  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.188  -2.571   1.005  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.005  -2.765  -0.743  1.00  0.00           H  
HETATM   56  H23 UNL     1      -6.204  -0.687   0.303  1.00  0.00           H  
HETATM   57  H24 UNL     1      -6.644  -1.888  -1.417  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   37   38
CONECT    6    7   32   39
CONECT    7    8
CONECT    8    9   28   40
CONECT    9   10
CONECT   10   11   11   27
CONECT   11   12   41
CONECT   12   13   13   42
CONECT   13   14   26
CONECT   14   15   25   43
CONECT   15   16   44   45
CONECT   16   17   17   18
CONECT   18   19   19   24
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   23
CONECT   22   48
CONECT   23   24   24   49
CONECT   24   25
CONECT   26   27   27   50
CONECT   27   51
CONECT   28   29   30   52
CONECT   29   53
CONECT   30   31   32   54
CONECT   31   55
CONECT   32   33   56
CONECT   33   57
END

HMDB0041385
     RDKit          3D
6''-Acetylliquiritin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -8.3058    2.8998   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3192    1.7685   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702    0.6245   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0046    1.9878   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    1.2604   -1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4633    0.3033   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.1799   -0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059   -0.5871    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.2431   -0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -0.9027    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    0.2088    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4628    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002   -0.3726    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -0.1022    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853    1.2646    1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    1.3870    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275    1.9995    2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644    0.7727    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    1.0021    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9831    0.4117   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866   -0.4433   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185   -1.0603   -1.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -0.6652   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -0.0824   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -0.3055   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -1.4878    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -1.7454   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -1.4488    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -0.6814    2.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873   -2.0237    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -2.8392   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -0.9133   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541   -1.4935   -1.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9715    2.9430   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8066    2.7422   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7194    3.8355   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    1.9168   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279    0.6195   -2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    0.7853    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    0.3404    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    0.8998    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.3443    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -0.8654    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    1.4936    2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    2.0138    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    1.6817    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    0.6125    0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010   -0.5825   -2.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.3339   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -2.1546   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -2.6243   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -2.2670    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.2658    2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879   -2.5712    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -2.7651   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037   -0.6871    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6437   -1.8877   -1.4169 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 13 26  1  0
 26 27  2  0
  8 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32  6  1  0
 27 10  1  0
 25 14  1  0
 24 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6''-O-Acetylliquiritin	HMDB
{3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl acetic acid	Generator

Chemical Formula

C₂₃H₂₄O₁₀

Average Molecular Weight

460.4307

Monoisotopic Molecular Weight

460.136946988

IUPAC Name

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

Traditional Name

{3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl acetate

CAS Registry Number

166531-17-5

SMILES

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

InChI Identifier

InChI=1S/C23H24O10/c1-11(24)30-10-19-20(27)21(28)22(29)23(33-19)31-14-5-2-12(3-6-14)17-9-16(26)15-7-4-13(25)8-18(15)32-17/h2-8,17,19-23,25,27-29H,9-10H2,1H3

InChI Key

HKUBLIRXXFRGKE-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
Hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Phenol ether
Phenoxy compound
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Ketone
Polyol
Ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
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: HMDB0041385)
Cytoplasm (HMDB: HMDB0041385)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041385)

Source

Exogenous

Exogenous (HMDB: HMDB0041385)

Food

Food (HMDB: HMDB0041385)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041385)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041385)

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	0.58 g/L	ALOGPS
logP	0.91	ALOGPS
logP	0.66	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.6 m³·mol⁻¹	ChemAxon
Polarizability	46.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.42	31661259
DarkChem	[M-H]-	206.207	31661259
DeepCCS	[M+H]+	204.629	30932474
DeepCCS	[M-H]-	202.234	30932474
DeepCCS	[M-2H]-	235.479	30932474
DeepCCS	[M+Na]+	210.657	30932474
AllCCS	[M+H]+	208.1	32859911
AllCCS	[M+H-H2O]+	205.9	32859911
AllCCS	[M+NH4]+	210.1	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	204.2	32859911
AllCCS	[M+Na-2H]-	205.0	32859911
AllCCS	[M+HCOO]-	206.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-Acetylliquiritin	CC(=O)OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O	5228.4	Standard polar	33892256
6''-Acetylliquiritin	CC(=O)OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O	3794.8	Standard non polar	33892256
6''-Acetylliquiritin	CC(=O)OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O	4305.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-Acetylliquiritin,1TMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O)C(O)C1O	4078.4	Semi standard non polar	33892256
6''-Acetylliquiritin,1TMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O)C1O	4084.2	Semi standard non polar	33892256
6''-Acetylliquiritin,1TMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C)C1O	4098.5	Semi standard non polar	33892256
6''-Acetylliquiritin,1TMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O)C1O[Si](C)(C)C	4092.9	Semi standard non polar	33892256
6''-Acetylliquiritin,2TMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O)C1O	3989.1	Semi standard non polar	33892256
6''-Acetylliquiritin,2TMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C)C1O	4025.0	Semi standard non polar	33892256
6''-Acetylliquiritin,2TMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O)C(O)C1O[Si](C)(C)C	3999.7	Semi standard non polar	33892256
6''-Acetylliquiritin,2TMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4040.3	Semi standard non polar	33892256
6''-Acetylliquiritin,2TMS,isomer #5	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4040.0	Semi standard non polar	33892256
6''-Acetylliquiritin,2TMS,isomer #6	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4047.8	Semi standard non polar	33892256
6''-Acetylliquiritin,3TMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3981.6	Semi standard non polar	33892256
6''-Acetylliquiritin,3TMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3982.1	Semi standard non polar	33892256
6''-Acetylliquiritin,3TMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3988.3	Semi standard non polar	33892256
6''-Acetylliquiritin,3TMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3993.0	Semi standard non polar	33892256
6''-Acetylliquiritin,4TMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3965.2	Semi standard non polar	33892256
6''-Acetylliquiritin,1TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O)C(O)C1O	4324.6	Semi standard non polar	33892256
6''-Acetylliquiritin,1TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4353.5	Semi standard non polar	33892256
6''-Acetylliquiritin,1TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4363.5	Semi standard non polar	33892256
6''-Acetylliquiritin,1TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4348.9	Semi standard non polar	33892256
6''-Acetylliquiritin,2TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4488.3	Semi standard non polar	33892256
6''-Acetylliquiritin,2TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4510.5	Semi standard non polar	33892256
6''-Acetylliquiritin,2TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4497.5	Semi standard non polar	33892256
6''-Acetylliquiritin,2TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4542.2	Semi standard non polar	33892256
6''-Acetylliquiritin,2TBDMS,isomer #5	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4540.8	Semi standard non polar	33892256
6''-Acetylliquiritin,2TBDMS,isomer #6	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4545.5	Semi standard non polar	33892256
6''-Acetylliquiritin,3TBDMS,isomer #1	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4668.0	Semi standard non polar	33892256
6''-Acetylliquiritin,3TBDMS,isomer #2	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4688.3	Semi standard non polar	33892256
6''-Acetylliquiritin,3TBDMS,isomer #3	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O3)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4667.3	Semi standard non polar	33892256
6''-Acetylliquiritin,3TBDMS,isomer #4	CC(=O)OCC1OC(OC2=CC=C(C3CC(=O)C4=CC=C(O)C=C4O3)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4687.0	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 - 6''-Acetylliquiritin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9343400000-56995c17df9d6bfd2291	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylliquiritin GC-MS (3 TMS) - 70eV, Positive	splash10-03di-4234009000-f7d6a17c5a85db544088	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Acetylliquiritin 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 - 6''-Acetylliquiritin 10V, Positive-QTOF	splash10-0bti-1191700000-eed2b79a0d4a9194b54f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 20V, Positive-QTOF	splash10-0a4r-0390100000-e4fb7f4c1240e0bc607a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 40V, Positive-QTOF	splash10-059i-2930000000-6f80622f6c338c30a469	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 10V, Negative-QTOF	splash10-0a4i-9150600000-478065b3378934273c97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 20V, Negative-QTOF	splash10-0a4i-9070100000-e90f661165e38606efff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 40V, Negative-QTOF	splash10-0a4i-9370000000-458548d46b4213592ec3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 10V, Negative-QTOF	splash10-0a4i-0000900000-22e434ca523bf3d4737e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 20V, Negative-QTOF	splash10-0a4r-0700900000-482681ce5844a4ce8610	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 40V, Negative-QTOF	splash10-00di-0109000000-a4874eaed1a243cb5a8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 10V, Positive-QTOF	splash10-03di-0000900000-f8d7f943a67d6fc096e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 20V, Positive-QTOF	splash10-01pa-0900400000-5ce26f0c98a758e5a4c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Acetylliquiritin 40V, Positive-QTOF	splash10-000i-0902000000-e9c424092fbea4da27c0	2021-09-22	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

FDB021317

KNApSAcK ID

C00032671

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

131753130

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.. .

Showing metabocard for 6''-Acetylliquiritin (HMDB0041385)

MOL for HMDB0041385 (6''-Acetylliquiritin)

3D MOL for HMDB0041385 (6''-Acetylliquiritin)

3D SDF for HMDB0041385 (6''-Acetylliquiritin)

3D-SDF for HMDB0041385 (6''-Acetylliquiritin)

PDB for HMDB0041385 (6''-Acetylliquiritin)

3D PDB for HMDB0041385 (6''-Acetylliquiritin)

SMILES for HMDB0041385 (6''-Acetylliquiritin)

INCHI for HMDB0041385 (6''-Acetylliquiritin)

Structure for HMDB0041385 (6''-Acetylliquiritin)

3D Structure for HMDB0041385 (6''-Acetylliquiritin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra