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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:05 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031995

Secondary Accession Numbers

HMDB31995

Metabolite Identification

Common Name

Licorice glycoside C1

Description

Licorice glycoside C1 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. Licorice glycoside C1 has been detected, but not quantified in, herbs and spices. This could make licorice glycoside C1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Licorice glycoside C1.

Structure

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


  Mrv0541 05061306172D          

 52 57  0  0  0  0            999 V2000
    9.3613    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7401    0.2435    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
   11.7822    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6781    1.1996    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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4430   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2499   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  2  2  0  0  0  0
 11  3  2  0  0  0  0
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 51 28  1  0  0  0  0
 51 34  1  0  0  0  0
 52 32  1  0  0  0  0
 52 35  1  0  0  0  0
M  END

HMDB0031995
     RDKit          3D
Licorice glycoside C1
 90 95  0  0  0  0  0  0  0  0999 V2000
   11.4136    0.9553    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7123    1.7321    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    1.8948   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244    1.2678   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528    1.3902   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    0.7445   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625   -0.0543   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   -0.7137   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -1.4864    0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -0.4955   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -1.0748   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5028   -0.2012    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.6071    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4727    0.4873    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306172D          

 52 57  0  0  0  0            999 V2000
    9.3613    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7401    0.2435    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
   11.7822    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6781    1.1996    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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1459   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1813   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851    1.0281    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
   10.9752    2.5974    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
   10.4232    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4430   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0418   -2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5938   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
   10.7203    3.3820    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
   12.2499   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2133   -1.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2613   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    2.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744   -3.7080    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  2  2  0  0  0  0
 11  3  2  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 12  2  0  0  0  0
 19  4  2  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 13  2  0  0  0  0
 21  7  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 22  2  0  0  0  0
 27 12  1  0  0  0  0
 27 23  2  0  0  0  0
 28 15  1  0  0  0  0
 29 11  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 16  1  0  0  0  0
 36 17  1  0  0  0  0
 36 33  1  0  0  0  0
 37 15  1  0  0  0  0
 38 20  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  2  0  0  0  0
 41 29  2  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 44 33  1  0  0  0  0
 45 36  1  0  0  0  0
 46  1  1  0  0  0  0
 46 27  1  0  0  0  0
 47 16  1  0  0  0  0
 47 29  1  0  0  0  0
 48 17  1  0  0  0  0
 48 35  1  0  0  0  0
 49 21  1  0  0  0  0
 49 34  1  0  0  0  0
 50 25  1  0  0  0  0
 50 26  1  0  0  0  0
 51 28  1  0  0  0  0
 51 34  1  0  0  0  0
 52 32  1  0  0  0  0
 52 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031995

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=CC=C(C=C3)C3CC(=O)C4=C(O3)C=C(O)C=C4)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+

> <INCHI_KEY>
GSIREHLZHMQJNR-QDEBKDIKSA-N

> <FORMULA>
C36H38O16

> <MOLECULAR_WEIGHT>
726.6773

> <EXACT_MASS>
726.215985168

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
73.79601508156203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.5167603493333326

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.866339803356707

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.794249559381668

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569267272

> <JCHEM_POLAR_SURFACE_AREA>
240.3599999999999

> <JCHEM_REFRACTIVITY>
176.13530000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-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)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031995
     RDKit          3D
Licorice glycoside C1
 90 95  0  0  0  0  0  0  0  0999 V2000
   11.4136    0.9553    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7123    1.7321    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    1.8948   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244    1.2678   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528    1.3902   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    0.7445   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625   -0.0543   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   -0.7137   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -1.4864    0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -0.4955   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -1.0748   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.6764   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -0.9369    0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.8589   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    0.9568    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -0.2012    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.6071    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -0.9579    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.2235    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.0924    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    0.4873    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    1.7625    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    2.1598    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597    1.2425    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3160    1.6548   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3136    0.6087    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1184    0.1585   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6453   -0.9955   -0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3398    1.0326   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4663    0.9720   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5542    1.8601   -3.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5475    2.7664   -4.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6527    3.6377   -5.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4037    2.7979   -3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2933    1.9342   -2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955    1.9116   -1.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -0.0380    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -0.4226    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -1.9612    2.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -3.1757    3.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -4.1893    2.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -3.9394    3.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -3.4811    2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -3.7255    0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -2.5358    2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -2.7378    3.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -1.0461   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -0.5277   -2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1590    2.1990   -2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3795    2.8182   -2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2423    2.6743   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4937    3.3180   -1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    1.2185    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3631   -0.1172    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1665    1.1704    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3372    0.6417    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    0.8971   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -0.2795    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -0.8967   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -2.1973   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.3195    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.4215   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    1.0321   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.4450   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -1.1136    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -1.5713    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    2.4864    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172    3.1736    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5938    2.6104    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0290    1.0417    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8550   -0.2454    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2241    0.2500   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4642    1.7932   -4.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2872    3.3178   -6.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101    3.5127   -3.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1284   -0.7319   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.4316    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -3.3438    4.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -5.2184    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -3.9688    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -4.1013    3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -4.5180    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -4.6593    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -2.6089    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -2.5750    4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.1087   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -1.3006   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568    2.2857   -3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    3.4265   -3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8160    3.8970   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 24 37  1  0
 37 38  2  0
 19 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 16 47  1  0
 47 48  1  0
  5 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51  3  1  0
 47 12  1  0
 45 18  1  0
 38 21  1  0
 36 25  1  0
 35 29  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 16 64  1  0
 18 65  1  0
 19 66  1  0
 22 67  1  0
 23 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 30 72  1  0
 31 73  1  0
 33 74  1  0
 34 75  1  0
 37 76  1  0
 38 77  1  0
 40 78  1  0
 41 79  1  0
 41 80  1  0
 42 81  1  0
 43 82  1  0
 44 83  1  0
 45 84  1  0
 46 85  1  0
 47 86  1  0
 48 87  1  0
 49 88  1  0
 50 89  1  0
 52 90  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      17.474   5.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.469   3.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.915   0.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.993   4.528   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.884  -0.690   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.932   2.239   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.806  -4.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.005  -7.242   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.439   1.919   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.487   4.848   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.457   3.704   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.360  -2.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.745  -4.764   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.775  -5.908   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      20.011   6.313   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      22.866  -2.475   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      19.065  -3.257   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      21.021  -6.813   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.950   4.024   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.330  -3.299   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.499  -6.922   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
CONECT    1   46                                                            
CONECT    2   10   18                                                       
CONECT    3   11   18                                                       
CONECT    4    7   19                                                       
CONECT    5    8   19                                                       
CONECT    6    9   20                                                       
CONECT    7    4   21                                                       
CONECT    8    5   21                                                       
CONECT    9    6   22                                                       
CONECT   10    2   23                                                       
CONECT   11    3   29                                                       
CONECT   12   18   27                                                       
CONECT   13   20   26                                                       
CONECT   14   24   25                                                       
CONECT   15   28   37                                                       
CONECT   16   36   47                                                       
CONECT   17   36   48                                                       
CONECT   18    2    3   12                                                  
CONECT   19    4    5   25                                                  
CONECT   20    6   13   38                                                  
CONECT   21    7    8   49                                                  
CONECT   22    9   24   26                                                  
CONECT   23   10   27   39                                                  
CONECT   24   14   22   40                                                  
CONECT   25   14   19   50                                                  
CONECT   26   13   22   50                                                  
CONECT   27   12   23   46                                                  
CONECT   28   15   30   51                                                  
CONECT   29   11   41   47                                                  
CONECT   30   28   31   42                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   34   52                                                  
CONECT   33   35   36   44                                                  
CONECT   34   32   49   51                                                  
CONECT   35   33   48   52                                                  
CONECT   36   16   17   33   45                                             
CONECT   37   15                                                            
CONECT   38   20                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43   31                                                            
CONECT   44   33                                                            
CONECT   45   36                                                            
CONECT   46    1   27                                                       
CONECT   47   16   29                                                       
CONECT   48   17   35                                                       
CONECT   49   21   34                                                       
CONECT   50   25   26                                                       
CONECT   51   28   34                                                       
CONECT   52   32   35                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0031995
HETATM    1  C1  UNL     1      11.414   0.955   2.000  1.00  0.00           C  
HETATM    2  O1  UNL     1      11.712   1.732   0.869  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.874   1.895  -0.201  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.624   1.268  -0.226  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.753   1.390  -1.257  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.459   0.745  -1.317  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.063  -0.054  -0.354  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.737  -0.714  -0.412  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.419  -1.486   0.552  1.00  0.00           O  
HETATM   10  O3  UNL     1       4.893  -0.496  -1.465  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.641  -1.075  -1.577  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.689  -0.676  -0.533  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.987  -0.937   0.769  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.395   0.859  -0.586  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.398   0.957   0.342  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.503  -0.201   0.115  1.00  0.00           C  
HETATM   17  O6  UNL     1       0.218  -0.607   1.271  1.00  0.00           O  
HETATM   18  C12 UNL     1      -0.100  -0.958   2.377  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.774  -1.223   1.971  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.235   0.092   2.121  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.473   0.487   1.575  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.952   1.762   1.705  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.190   2.160   1.180  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.960   1.242   0.505  1.00  0.00           C  
HETATM   25  C18 UNL     1      -7.316   1.655  -0.009  1.00  0.00           C  
HETATM   26  C19 UNL     1      -8.314   0.609   0.318  1.00  0.00           C  
HETATM   27  C20 UNL     1      -9.118   0.158  -0.806  1.00  0.00           C  
HETATM   28  O8  UNL     1      -9.645  -0.996  -0.818  1.00  0.00           O  
HETATM   29  C21 UNL     1      -9.340   1.033  -1.951  1.00  0.00           C  
HETATM   30  C22 UNL     1     -10.466   0.972  -2.711  1.00  0.00           C  
HETATM   31  C23 UNL     1     -10.554   1.860  -3.777  1.00  0.00           C  
HETATM   32  C24 UNL     1      -9.548   2.766  -4.060  1.00  0.00           C  
HETATM   33  O9  UNL     1      -9.653   3.638  -5.122  1.00  0.00           O  
HETATM   34  C25 UNL     1      -8.404   2.798  -3.254  1.00  0.00           C  
HETATM   35  C26 UNL     1      -8.293   1.934  -2.199  1.00  0.00           C  
HETATM   36  O10 UNL     1      -7.196   1.912  -1.370  1.00  0.00           O  
HETATM   37  C27 UNL     1      -5.478  -0.038   0.370  1.00  0.00           C  
HETATM   38  C28 UNL     1      -4.260  -0.423   0.890  1.00  0.00           C  
HETATM   39  O11 UNL     1      -2.318  -1.961   2.921  1.00  0.00           O  
HETATM   40  C29 UNL     1      -1.759  -3.176   3.214  1.00  0.00           C  
HETATM   41  C30 UNL     1      -2.884  -4.189   2.938  1.00  0.00           C  
HETATM   42  O12 UNL     1      -4.004  -3.939   3.720  1.00  0.00           O  
HETATM   43  C31 UNL     1      -0.674  -3.481   2.221  1.00  0.00           C  
HETATM   44  O13 UNL     1      -1.140  -3.725   0.925  1.00  0.00           O  
HETATM   45  C32 UNL     1       0.415  -2.536   2.305  1.00  0.00           C  
HETATM   46  O14 UNL     1       1.159  -2.738   3.461  1.00  0.00           O  
HETATM   47  C33 UNL     1       1.217  -1.046  -0.873  1.00  0.00           C  
HETATM   48  O15 UNL     1       1.000  -0.528  -2.154  1.00  0.00           O  
HETATM   49  C34 UNL     1       9.159   2.199  -2.347  1.00  0.00           C  
HETATM   50  C35 UNL     1      10.379   2.818  -2.332  1.00  0.00           C  
HETATM   51  C36 UNL     1      11.242   2.674  -1.269  1.00  0.00           C  
HETATM   52  O16 UNL     1      12.494   3.318  -1.275  1.00  0.00           O  
HETATM   53  H1  UNL     1      10.428   1.218   2.450  1.00  0.00           H  
HETATM   54  H2  UNL     1      11.363  -0.117   1.731  1.00  0.00           H  
HETATM   55  H3  UNL     1      12.166   1.170   2.797  1.00  0.00           H  
HETATM   56  H4  UNL     1       9.337   0.642   0.634  1.00  0.00           H  
HETATM   57  H5  UNL     1       6.772   0.897  -2.160  1.00  0.00           H  
HETATM   58  H6  UNL     1       7.653  -0.280   0.524  1.00  0.00           H  
HETATM   59  H7  UNL     1       3.210  -0.897  -2.610  1.00  0.00           H  
HETATM   60  H8  UNL     1       3.776  -2.197  -1.497  1.00  0.00           H  
HETATM   61  H9  UNL     1       2.554  -0.320   1.407  1.00  0.00           H  
HETATM   62  H10 UNL     1       3.285   1.422  -0.307  1.00  0.00           H  
HETATM   63  H11 UNL     1       2.020   1.032  -1.610  1.00  0.00           H  
HETATM   64  H12 UNL     1      -0.340   0.445  -0.350  1.00  0.00           H  
HETATM   65  H13 UNL     1      -0.474  -1.114   3.313  1.00  0.00           H  
HETATM   66  H14 UNL     1      -1.822  -1.571   1.015  1.00  0.00           H  
HETATM   67  H15 UNL     1      -3.317   2.486   2.242  1.00  0.00           H  
HETATM   68  H16 UNL     1      -5.517   3.174   1.315  1.00  0.00           H  
HETATM   69  H17 UNL     1      -7.594   2.610   0.531  1.00  0.00           H  
HETATM   70  H18 UNL     1      -9.029   1.042   1.085  1.00  0.00           H  
HETATM   71  H19 UNL     1      -7.855  -0.245   0.892  1.00  0.00           H  
HETATM   72  H20 UNL     1     -11.224   0.250  -2.468  1.00  0.00           H  
HETATM   73  H21 UNL     1     -11.464   1.793  -4.374  1.00  0.00           H  
HETATM   74  H22 UNL     1      -9.287   3.318  -6.025  1.00  0.00           H  
HETATM   75  H23 UNL     1      -7.610   3.513  -3.484  1.00  0.00           H  
HETATM   76  H24 UNL     1      -6.128  -0.732  -0.172  1.00  0.00           H  
HETATM   77  H25 UNL     1      -3.891  -1.432   0.781  1.00  0.00           H  
HETATM   78  H26 UNL     1      -1.396  -3.344   4.215  1.00  0.00           H  
HETATM   79  H27 UNL     1      -2.523  -5.218   2.971  1.00  0.00           H  
HETATM   80  H28 UNL     1      -3.161  -3.969   1.863  1.00  0.00           H  
HETATM   81  H29 UNL     1      -4.797  -4.101   3.127  1.00  0.00           H  
HETATM   82  H30 UNL     1      -0.300  -4.518   2.564  1.00  0.00           H  
HETATM   83  H31 UNL     1      -1.340  -4.659   0.804  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.111  -2.609   1.480  1.00  0.00           H  
HETATM   85  H33 UNL     1       0.607  -2.575   4.271  1.00  0.00           H  
HETATM   86  H34 UNL     1       1.163  -2.109  -0.809  1.00  0.00           H  
HETATM   87  H35 UNL     1       0.881  -1.301  -2.773  1.00  0.00           H  
HETATM   88  H36 UNL     1       8.457   2.286  -3.149  1.00  0.00           H  
HETATM   89  H37 UNL     1      10.669   3.427  -3.166  1.00  0.00           H  
HETATM   90  H38 UNL     1      12.816   3.897  -2.018  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3
CONECT    3    4    4   51
CONECT    4    5   56
CONECT    5    6   49   49
CONECT    6    7    7   57
CONECT    7    8   58
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   59   60
CONECT   12   13   14   47
CONECT   13   61
CONECT   14   15   62   63
CONECT   15   16
CONECT   16   17   47   64
CONECT   17   18
CONECT   18   19   45   65
CONECT   19   20   39   66
CONECT   20   21
CONECT   21   22   22   38
CONECT   22   23   67
CONECT   23   24   24   68
CONECT   24   25   37
CONECT   25   26   36   69
CONECT   26   27   70   71
CONECT   27   28   28   29
CONECT   29   30   30   35
CONECT   30   31   72
CONECT   31   32   32   73
CONECT   32   33   34
CONECT   33   74
CONECT   34   35   35   75
CONECT   35   36
CONECT   37   38   38   76
CONECT   38   77
CONECT   39   40
CONECT   40   41   43   78
CONECT   41   42   79   80
CONECT   42   81
CONECT   43   44   45   82
CONECT   44   83
CONECT   45   46   84
CONECT   46   85
CONECT   47   48   86
CONECT   48   87
CONECT   49   50   88
CONECT   50   51   51   89
CONECT   51   52
CONECT   52   90
END

HMDB0031995
     RDKit          3D
Licorice glycoside C1
 90 95  0  0  0  0  0  0  0  0999 V2000
   11.4136    0.9553    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7123    1.7321    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    1.8948   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244    1.2678   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528    1.3902   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4590    0.7445   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625   -0.0543   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   -0.7137   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -1.4864    0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934   -0.4955   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -1.0748   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.6764   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -0.9369    0.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.8589   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982    0.9568    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -0.2012    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2180   -0.6071    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -0.9579    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.2235    1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.0924    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727    0.4873    1.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516    1.7625    1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    2.1598    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597    1.2425    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3160    1.6548   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3136    0.6087    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1184    0.1585   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6453   -0.9955   -0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3398    1.0326   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4663    0.9720   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5542    1.8601   -3.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5475    2.7664   -4.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6527    3.6377   -5.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4037    2.7979   -3.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2933    1.9342   -2.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955    1.9116   -1.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4779   -0.0380    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -0.4226    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -1.9612    2.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -3.1757    3.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -4.1893    2.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -3.9394    3.7197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -3.4811    2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -3.7255    0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153   -2.5358    2.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -2.7378    3.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -1.0461   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -0.5277   -2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1590    2.1990   -2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3795    2.8182   -2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2423    2.6743   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4937    3.3180   -1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    1.2185    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3631   -0.1172    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1665    1.1704    2.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3372    0.6417    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    0.8971   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525   -0.2795    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099   -0.8967   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -2.1973   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.3195    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    1.4215   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    1.0321   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.4450   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -1.1136    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -1.5713    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    2.4864    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172    3.1736    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5938    2.6104    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0290    1.0417    1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8550   -0.2454    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2241    0.2500   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4642    1.7932   -4.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2872    3.3178   -6.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101    3.5127   -3.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1284   -0.7319   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -1.4316    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -3.3438    4.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -5.2184    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -3.9688    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -4.1013    3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -4.5180    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -4.6593    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -2.6089    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6072   -2.5750    4.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.1087   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -1.3006   -2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568    2.2857   -3.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    3.4265   -3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8160    3.8970   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-7,4'-Dihydroxyflavanone 4'-[4-feruloylapiosyl-(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)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₈O₁₆

Average Molecular Weight

726.6773

Monoisotopic Molecular Weight

726.215985168

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)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=CC=C(C=C3)C3CC(=O)C4=C(O3)C=C(O)C=C4)C2O)=C1

InChI Identifier

InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+

InChI Key

GSIREHLZHMQJNR-QDEBKDIKSA-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
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Methoxyphenol
Chromane
1-benzopyran
Benzopyran
Styrene
Aryl alkyl ketone
Phenol ether
Methoxybenzene
Phenoxy compound
Aryl ketone
Anisole
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
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: HMDB0031995)
Cytoplasm (HMDB: HMDB0031995)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

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	0.2 g/L	ALOGPS
logP	1.81	ALOGPS
logP	1.52	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	240.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.14 m³·mol⁻¹	ChemAxon
Polarizability	73.8 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M+H]+	262.895	30932474
DeepCCS	[M-H]-	260.748	30932474
DeepCCS	[M-2H]-	293.996	30932474
DeepCCS	[M+Na]+	268.662	30932474
AllCCS	[M+H]+	254.2	32859911
AllCCS	[M+H-H2O]+	253.8	32859911
AllCCS	[M+NH4]+	254.6	32859911
AllCCS	[M+Na]+	254.7	32859911
AllCCS	[M-H]-	245.8	32859911
AllCCS	[M+Na-2H]-	249.6	32859911
AllCCS	[M+HCOO]-	253.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licorice glycoside C1	COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=CC=C(C=C3)C3CC(=O)C4=C(O3)C=C(O)C=C4)C2O)=C1	7216.8	Standard polar	33892256
Licorice glycoside C1	COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=CC=C(C=C3)C3CC(=O)C4=C(O3)C=C(O)C=C4)C2O)=C1	5535.5	Standard non polar	33892256
Licorice glycoside C1	COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=CC=C(C=C3)C3CC(=O)C4=C(O3)C=C(O)C=C4)C2O)=C1	6526.3	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 - Licorice glycoside C1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-6893863300-88d665f3fa333e23dcc2	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside C1 GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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 - Licorice glycoside C1 10V, Positive-QTOF	splash10-0a4i-0391610300-31541e81f1627cf47178	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 20V, Positive-QTOF	splash10-0a4r-0490200000-ae411435061ddb3f85df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 40V, Positive-QTOF	splash10-0a4r-0980100000-4bbf893a66c1e09c3cd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 10V, Negative-QTOF	splash10-056r-0976330500-f5c45a6074fe5fafc12c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 20V, Negative-QTOF	splash10-0a4i-0795200100-00d2e042250e5a99d437	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 40V, Negative-QTOF	splash10-0a4i-2893000000-5dd59a9341e810ee12a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 10V, Positive-QTOF	splash10-004i-0000000900-7ebe1150376b9c43bbb3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 20V, Positive-QTOF	splash10-002s-0900000400-543b0b388c2a6f09095c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 40V, Positive-QTOF	splash10-000i-0900020000-6cabb6bb41e2a84c66f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 10V, Negative-QTOF	splash10-004i-0000000900-81b8dccf1c14037ab243	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 20V, Negative-QTOF	splash10-004r-0700000900-b29ca390ee41df246a34	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside C1 40V, Negative-QTOF	splash10-000i-0100091000-0842a2855da72b2e67a1	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

FDB008690

KNApSAcK ID

C00014314

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

131751240

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 Licorice glycoside C1 (HMDB0031995)

MOL for HMDB0031995 (Licorice glycoside C1)

3D MOL for HMDB0031995 (Licorice glycoside C1)

3D SDF for HMDB0031995 (Licorice glycoside C1)

3D-SDF for HMDB0031995 (Licorice glycoside C1)

PDB for HMDB0031995 (Licorice glycoside C1)

3D PDB for HMDB0031995 (Licorice glycoside C1)

SMILES for HMDB0031995 (Licorice glycoside C1)

INCHI for HMDB0031995 (Licorice glycoside C1)

Structure for HMDB0031995 (Licorice glycoside C1)

3D Structure for HMDB0031995 (Licorice glycoside C1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra