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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

HMDB0031994

Secondary Accession Numbers

HMDB31994

Metabolite Identification

Common Name

Licorice glycoside D1

Description

Licorice glycoside D1 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. Based on a literature review very few articles have been published on Licorice glycoside D1.

Structure

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


  Mrv0541 02241209482D          

 50 55  0  0  0  0            999 V2000
   -5.1092    2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    4.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    4.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    4.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    4.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    2.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    0.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092   -1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -2.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -3.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -3.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1877   -3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9148   -4.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -4.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

HMDB0031994
     RDKit          3D
Licorice glycoside D1
 86 91  0  0  0  0  0  0  0  0999 V2000
    5.4924    1.2253    2.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    0.7607    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    1.3759    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    2.4309    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    3.1476   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094    2.7646   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3431    3.4978   -2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0584    4.6054   -2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710    5.2895   -3.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417    4.9910   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3183    4.2737   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -0.3395    1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.8748    2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -2.0235    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -2.4765    3.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -3.2331    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -3.8950    0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -3.1390    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -3.3359   -0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -3.8549   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -2.8273   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -1.6250   -0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -1.0259   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.2279    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.9144    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    0.3621    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1752    1.0617    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 86  1  0
M  END


  Mrv0541 02241209482D          

 50 55  0  0  0  0            999 V2000
   -5.1092    2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    4.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660    2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5377    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6055    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3190    1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    2.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7488    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    4.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7683   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9357   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1002   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -2.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6217   -3.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -3.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -3.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -3.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092   -4.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -4.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -4.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 31  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031994

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)\C=C\C3=CC=C(O)C=C3)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+

> <INCHI_KEY>
KDXWZGOCBQGWEB-KGVSQERTSA-N

> <FORMULA>
C35H36O15

> <MOLECULAR_WEIGHT>
696.6513

> <EXACT_MASS>
696.205420482

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
71.14280785076355

> <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-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.6744316149999994

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.407650280104432

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.787174743412162

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569267272

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
169.6721

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-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-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031994
     RDKit          3D
Licorice glycoside D1
 86 91  0  0  0  0  0  0  0  0999 V2000
    5.4924    1.2253    2.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    0.7607    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    1.3759    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    2.4309    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    3.1476   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094    2.7646   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3431    3.4978   -2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0584    4.6054   -2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710    5.2895   -3.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417    4.9910   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3183    4.2737   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -0.3395    1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.8748    2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -2.0235    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -2.4765    3.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9027   -3.3359   -0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -3.8549   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -2.8273   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1752    1.0617    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6168    1.7796   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2998    3.0497   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6231    5.6318    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8326   -4.8882   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -4.9637   -3.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3273   -6.1213   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.7483    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7016   -1.2277    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -3.3272    3.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -2.8855    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -3.9269    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -3.4786    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -4.0016    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -3.2694   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50 86  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -9.537   4.495   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.205   5.265   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.205   6.804   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.871   7.574   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.537   6.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.537   5.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.871   4.495   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.205   4.495   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.870   5.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.870   6.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.205   7.574   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.205   9.114   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.539   4.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.204   5.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.130   4.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.130   2.955   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.204   2.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.539   2.955   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.462   2.185   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.796   2.955   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.796   4.495   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.131   5.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.131   6.804   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.463   7.574   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.131   0.645   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.131   2.185   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.463   2.955   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.463   4.495   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.797   5.265   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.797   2.185   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.463  -0.125   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.869   0.502   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.901  -0.643   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.131  -1.977   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.625  -1.656   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.480  -2.688   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.537  -2.603   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.654  -3.440   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.147  -3.761   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.672  -5.226   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.761  -6.314   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.166  -5.547   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.691  -7.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.185  -7.330   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.153  -6.186   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.350  -6.506   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.828  -7.972   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.204  -9.114   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.708  -8.796   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.334  -8.290   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    2    6                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   26   31                                                       
CONECT   26   20   25   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   22   27   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   25   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37   38                                             
CONECT   35   31   34   36                                                  
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   44   48                                                       
CONECT   50   47                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

COMPND    HMDB0031994
HETATM    1  O1  UNL     1       5.492   1.225   2.525  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.370   0.761   1.357  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.074   1.376   0.243  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.831   2.431   0.491  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.592   3.148  -0.524  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.609   2.765  -1.845  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.343   3.498  -2.761  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.058   4.605  -2.379  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.771   5.290  -3.359  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.042   4.991  -1.050  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.318   4.274  -0.130  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.541  -0.340   1.221  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.893  -0.875   2.333  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.005  -2.023   2.062  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.388  -2.477   3.226  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.648  -3.233   1.426  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.642  -3.895   0.757  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.490  -3.139   0.742  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.903  -3.336  -0.484  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.359  -3.855  -0.472  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.255  -2.827  -1.146  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.339  -1.625  -0.469  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.520  -1.026  -0.168  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.506   0.228   0.444  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.649   0.914   0.783  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.877   0.362   0.518  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.175   1.062   0.790  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.617   1.780  -0.440  1.00  0.00           C  
HETATM   29  C22 UNL     1      -7.300   3.050  -0.175  1.00  0.00           C  
HETATM   30  O8  UNL     1      -8.001   3.593  -1.063  1.00  0.00           O  
HETATM   31  C23 UNL     1      -7.197   3.729   1.114  1.00  0.00           C  
HETATM   32  C24 UNL     1      -7.718   4.982   1.294  1.00  0.00           C  
HETATM   33  C25 UNL     1      -7.623   5.632   2.517  1.00  0.00           C  
HETATM   34  C26 UNL     1      -6.986   4.989   3.570  1.00  0.00           C  
HETATM   35  O9  UNL     1      -6.866   5.598   4.816  1.00  0.00           O  
HETATM   36  C27 UNL     1      -6.468   3.729   3.373  1.00  0.00           C  
HETATM   37  C28 UNL     1      -6.566   3.083   2.147  1.00  0.00           C  
HETATM   38  O10 UNL     1      -6.042   1.814   1.953  1.00  0.00           O  
HETATM   39  C29 UNL     1      -4.930  -0.870  -0.081  1.00  0.00           C  
HETATM   40  C30 UNL     1      -3.758  -1.556  -0.420  1.00  0.00           C  
HETATM   41  O11 UNL     1      -0.602  -2.497  -2.376  1.00  0.00           O  
HETATM   42  C31 UNL     1      -0.316  -3.580  -3.150  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.888  -3.372  -4.563  1.00  0.00           C  
HETATM   44  O12 UNL     1      -0.340  -2.240  -5.156  1.00  0.00           O  
HETATM   45  C33 UNL     1      -0.833  -4.888  -2.660  1.00  0.00           C  
HETATM   46  O13 UNL     1      -2.197  -4.964  -3.022  1.00  0.00           O  
HETATM   47  C34 UNL     1      -0.602  -5.125  -1.201  1.00  0.00           C  
HETATM   48  O14 UNL     1       0.327  -6.121  -0.968  1.00  0.00           O  
HETATM   49  C35 UNL     1       1.958  -1.748   0.998  1.00  0.00           C  
HETATM   50  O15 UNL     1       0.966  -0.896   1.468  1.00  0.00           O  
HETATM   51  H1  UNL     1       6.005   1.011  -0.767  1.00  0.00           H  
HETATM   52  H2  UNL     1       6.897   2.790   1.529  1.00  0.00           H  
HETATM   53  H3  UNL     1       7.073   1.913  -2.196  1.00  0.00           H  
HETATM   54  H4  UNL     1       8.359   3.197  -3.812  1.00  0.00           H  
HETATM   55  H5  UNL     1       9.364   6.041  -3.881  1.00  0.00           H  
HETATM   56  H6  UNL     1       9.622   5.879  -0.772  1.00  0.00           H  
HETATM   57  H7  UNL     1       8.322   4.605   0.908  1.00  0.00           H  
HETATM   58  H8  UNL     1       3.319  -0.139   2.935  1.00  0.00           H  
HETATM   59  H9  UNL     1       4.702  -1.228   3.029  1.00  0.00           H  
HETATM   60  H10 UNL     1       2.824  -3.327   3.552  1.00  0.00           H  
HETATM   61  H11 UNL     1       4.381  -2.886   0.654  1.00  0.00           H  
HETATM   62  H12 UNL     1       4.089  -3.927   2.162  1.00  0.00           H  
HETATM   63  H13 UNL     1       0.862  -3.479   1.590  1.00  0.00           H  
HETATM   64  H14 UNL     1      -0.749  -4.002   0.569  1.00  0.00           H  
HETATM   65  H15 UNL     1      -2.224  -3.269  -1.432  1.00  0.00           H  
HETATM   66  H16 UNL     1      -1.559   0.664   0.653  1.00  0.00           H  
HETATM   67  H17 UNL     1      -3.596   1.889   1.261  1.00  0.00           H  
HETATM   68  H18 UNL     1      -6.967   0.287   0.998  1.00  0.00           H  
HETATM   69  H19 UNL     1      -7.231   1.110  -1.107  1.00  0.00           H  
HETATM   70  H20 UNL     1      -5.688   1.956  -1.062  1.00  0.00           H  
HETATM   71  H21 UNL     1      -8.229   5.528   0.497  1.00  0.00           H  
HETATM   72  H22 UNL     1      -8.021   6.612   2.685  1.00  0.00           H  
HETATM   73  H23 UNL     1      -7.602   5.455   5.511  1.00  0.00           H  
HETATM   74  H24 UNL     1      -5.982   3.248   4.203  1.00  0.00           H  
HETATM   75  H25 UNL     1      -5.900  -1.329  -0.299  1.00  0.00           H  
HETATM   76  H26 UNL     1      -3.905  -2.514  -0.882  1.00  0.00           H  
HETATM   77  H27 UNL     1       0.792  -3.713  -3.331  1.00  0.00           H  
HETATM   78  H28 UNL     1      -0.655  -4.286  -5.146  1.00  0.00           H  
HETATM   79  H29 UNL     1      -1.979  -3.305  -4.446  1.00  0.00           H  
HETATM   80  H30 UNL     1      -0.907  -1.982  -5.903  1.00  0.00           H  
HETATM   81  H31 UNL     1      -0.302  -5.688  -3.223  1.00  0.00           H  
HETATM   82  H32 UNL     1      -2.631  -5.626  -2.438  1.00  0.00           H  
HETATM   83  H33 UNL     1      -1.580  -5.545  -0.810  1.00  0.00           H  
HETATM   84  H34 UNL     1       0.959  -6.137  -1.717  1.00  0.00           H  
HETATM   85  H35 UNL     1       2.414  -1.265   0.114  1.00  0.00           H  
HETATM   86  H36 UNL     1       0.994  -0.939   2.475  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   51
CONECT    4    5   52
CONECT    5    6    6   11
CONECT    6    7   53
CONECT    7    8    8   54
CONECT    8    9   10
CONECT    9   55
CONECT   10   11   11   56
CONECT   11   57
CONECT   12   13
CONECT   13   14   58   59
CONECT   14   15   16   49
CONECT   15   60
CONECT   16   17   61   62
CONECT   17   18
CONECT   18   19   49   63
CONECT   19   20
CONECT   20   21   47   64
CONECT   21   22   41   65
CONECT   22   23
CONECT   23   24   24   40
CONECT   24   25   66
CONECT   25   26   26   67
CONECT   26   27   39
CONECT   27   28   38   68
CONECT   28   29   69   70
CONECT   29   30   30   31
CONECT   31   32   32   37
CONECT   32   33   71
CONECT   33   34   34   72
CONECT   34   35   36
CONECT   35   73
CONECT   36   37   37   74
CONECT   37   38
CONECT   39   40   40   75
CONECT   40   76
CONECT   41   42
CONECT   42   43   45   77
CONECT   43   44   78   79
CONECT   44   80
CONECT   45   46   47   81
CONECT   46   82
CONECT   47   48   83
CONECT   48   84
CONECT   49   50   85
CONECT   50   86
END

HMDB0031994
     RDKit          3D
Licorice glycoside D1
 86 91  0  0  0  0  0  0  0  0999 V2000
    5.4924    1.2253    2.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    0.7607    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    1.3759    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    2.4309    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921    3.1476   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094    2.7646   -1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3431    3.4978   -2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0584    4.6054   -2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710    5.2895   -3.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417    4.9910   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3183    4.2737   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -0.3395    1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -0.8748    2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -2.0235    2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -2.4765    3.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -3.2331    1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -3.8950    0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -3.1390    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -3.3359   -0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -3.8549   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -2.8273   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -1.6250   -0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -1.0259   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.2279    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489    0.9144    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    0.3621    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1752    1.0617    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6168    1.7796   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2998    3.0497   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0011    3.5927   -1.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1975    3.7290    1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7178    4.9818    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6231    5.6318    2.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9862    4.9889    3.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8656    5.5977    4.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682    3.7293    3.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5655    3.0830    2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418    1.8143    1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -0.8697   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -1.5561   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -2.4966   -2.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -3.5798   -3.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -3.3719   -4.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -2.2403   -5.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -4.8882   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1966   -4.9637   -3.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -5.1248   -1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -6.1213   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.7483    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -0.8965    1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047    1.0111   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    2.7903    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0728    1.9128   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590    3.1974   -3.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3638    6.0408   -3.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6216    5.8793   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    4.6052    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -0.1390    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -1.2277    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -3.3272    3.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -2.8855    0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -3.9269    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -3.4786    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -4.0016    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -3.2694   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    0.6640    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    1.8894    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    0.2871    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311    1.1098   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6877    1.9562   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2285    5.5277    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0210    6.6123    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    5.4546    5.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819    3.2481    4.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004   -1.3287   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -2.5138   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -3.7129   -3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -4.2859   -5.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -3.3046   -4.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -1.9824   -5.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019   -5.6876   -3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -5.6257   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796   -5.5453   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -6.1367   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -1.2653    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -0.9395    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
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 50 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-7,4'-Dihydroxyflavanone 4'-[4-p-coumaroylapiosyl-(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-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₅H₃₆O₁₅

Average Molecular Weight

696.6513

Monoisotopic Molecular Weight

696.205420482

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-hydroxyphenyl)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-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)\C=C\C3=CC=C(O)C=C3)C2O)C(O)C1O

InChI Identifier

InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	0.21 g/L	ALOGPS
logP	1.77	ALOGPS
logP	1.67	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.67 m³·mol⁻¹	ChemAxon
Polarizability	71.14 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]+	248.827	30932474
DeepCCS	[M-H]-	247.002	30932474
DeepCCS	[M-2H]-	280.248	30932474
DeepCCS	[M+Na]+	254.507	30932474
AllCCS	[M+H]+	248.7	32859911
AllCCS	[M+H-H2O]+	248.2	32859911
AllCCS	[M+NH4]+	249.2	32859911
AllCCS	[M+Na]+	249.3	32859911
AllCCS	[M-H]-	239.4	32859911
AllCCS	[M+Na-2H]-	242.8	32859911
AllCCS	[M+HCOO]-	246.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Licorice glycoside D1	OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)\C=C\C3=CC=C(O)C=C3)C2O)C(O)C1O	7056.5	Standard polar	33892256
Licorice glycoside D1	OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)\C=C\C3=CC=C(O)C=C3)C2O)C(O)C1O	5365.4	Standard non polar	33892256
Licorice glycoside D1	OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)\C=C\C3=CC=C(O)C=C3)C2O)C(O)C1O	6491.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside D1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-4590654000-2762b9632ca4ac5f8d52	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Licorice glycoside D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 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 D1 10V, Positive-QTOF	splash10-0a4i-0390613000-531622955bdc4a86a6fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 20V, Positive-QTOF	splash10-0a4r-0490200000-6c27d04660194d81cf99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 40V, Positive-QTOF	splash10-0a4r-0980100000-b0dd6f932cf830a7383f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 10V, Negative-QTOF	splash10-0002-0893334000-bd91c33ed2a510a60b86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 20V, Negative-QTOF	splash10-0a4j-0791100000-0da5eb518228e8d8cf4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 40V, Negative-QTOF	splash10-0a4j-2890000000-92ddcebc16d96c5d5f33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 10V, Positive-QTOF	splash10-0002-0000009000-bf1a6d81afb062218fce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 20V, Positive-QTOF	splash10-000b-0900004000-1c872b19f16856b8eb1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 40V, Positive-QTOF	splash10-000i-0900020000-03b6ef41409795193a66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 10V, Negative-QTOF	splash10-0002-0000009000-20af512bb6847d0d765d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 20V, Negative-QTOF	splash10-000b-0700009000-79801402c30f17e5a548	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Licorice glycoside D1 40V, Negative-QTOF	splash10-0a4i-0100090000-2c145920c2ff9ef1aef7	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

FDB008689

KNApSAcK ID

C00014312

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

131751239

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 D1 (HMDB0031994)

MOL for HMDB0031994 (Licorice glycoside D1)

3D MOL for HMDB0031994 (Licorice glycoside D1)

3D SDF for HMDB0031994 (Licorice glycoside D1)

3D-SDF for HMDB0031994 (Licorice glycoside D1)

PDB for HMDB0031994 (Licorice glycoside D1)

3D PDB for HMDB0031994 (Licorice glycoside D1)

SMILES for HMDB0031994 (Licorice glycoside D1)

INCHI for HMDB0031994 (Licorice glycoside D1)

Structure for HMDB0031994 (Licorice glycoside D1)

3D Structure for HMDB0031994 (Licorice glycoside D1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra