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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:28:06 UTC

Update Date

2022-03-07 02:53:50 UTC

HMDB ID

HMDB0033712

Secondary Accession Numbers

HMDB33712

Metabolite Identification

Common Name

Glycyrin

Description

Glycyrin belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Thus, glycyrin is considered to be a flavonoid. Glycyrin has been detected, but not quantified in, root vegetables. This could make glycyrin a potential biomarker for the consumption of these foods. Glycyrin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Glycyrin.

Structure

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


  Mrv0541 05061307182D          

 28 30  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0033712
     RDKit          3D
Glycyrin
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.0838   -0.2526    4.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.0932    3.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.1166    2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -0.2208    2.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.2001    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.5129    2.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.5023    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -0.8143    2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -0.1645    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -0.1798   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -1.1560   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -1.1802   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329   -0.2326   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6583   -0.2523   -2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053    0.7622   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    0.7787    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    1.7694    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    0.1770   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.1501    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    0.4925    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.8426   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.0152   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    0.4737    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    0.8182    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    1.1808   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.5028   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -0.6596   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    0.8592   -3.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -0.5076    4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.5531    5.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571   -1.1400    4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -0.5028    3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -1.9114   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610   -1.9555   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4332   -0.7779   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9921    1.4874   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.8480    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.4479   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.5682   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.9042   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.2898   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    1.6215    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -0.0763    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.0035   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.3612   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.4470   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534   -1.1387   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.1582   -3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    0.7050   -3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.9142   -3.3995 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23  3  1  0
 19  5  2  0
 16 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END


  Mrv0541 05061307182D          

 28 30  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  2  0  0  0  0
 19 11  2  0  0  0  0
 19 15  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033712

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C(C(=O)O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3

> <INCHI_KEY>
FWWGXZYUURXJLK-UHFFFAOYSA-N

> <FORMULA>
C22H22O6

> <MOLECULAR_WEIGHT>
382.4065

> <EXACT_MASS>
382.141638436

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.0383591840703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.257541235333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.898809249655114

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.492767024733585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.562823264845932

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
107.13169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycyrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033712
     RDKit          3D
Glycyrin
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.0838   -0.2526    4.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.0932    3.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.1166    2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -0.2208    2.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.2001    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.5129    2.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.5023    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -0.8143    2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -0.1645    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -0.1798   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -1.1560   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -1.1802   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329   -0.2326   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6583   -0.2523   -2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053    0.7622   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    0.7787    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    1.7694    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    0.1770   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.1501    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    0.4925    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.8426   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.0152   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    0.4737    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    0.8182    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    1.1808   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.5028   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -0.6596   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    0.8592   -3.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -0.5076    4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.5531    5.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571   -1.1400    4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -0.5028    3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -1.9114   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610   -1.9555   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4332   -0.7779   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9921    1.4874   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.8480    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.4479   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.5682   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.9042   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.2898   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    1.6215    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -0.0763    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.0035   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.3612   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.4470   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534   -1.1387   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.1582   -3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    0.7050   -3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.9142   -3.3995 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23  3  1  0
 19  5  2  0
 16 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   15                                                       
CONECT    8    6   14                                                       
CONECT    9   13   18                                                       
CONECT   10   16   17                                                       
CONECT   11   19   20                                                       
CONECT   12    1    2    5                                                  
CONECT   13    6    9   23                                                  
CONECT   14    8   16   18                                                  
CONECT   15    7   19   21                                                  
CONECT   16   10   14   22                                                  
CONECT   17   10   20   21                                                  
CONECT   18    9   14   24                                                  
CONECT   19   11   15   26                                                  
CONECT   20   11   17   28                                                  
CONECT   21   15   17   27                                                  
CONECT   22   16   25   28                                                  
CONECT   23   13                                                            
CONECT   24   18                                                            
CONECT   25   22                                                            
CONECT   26    3   19                                                       
CONECT   27    4   21                                                       
CONECT   28   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0033712
HETATM    1  C1  UNL     1       3.084  -0.253   4.353  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.061   0.093   3.002  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.895   0.117   2.234  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.718  -0.221   2.855  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.455  -0.200   2.092  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.576  -0.513   2.650  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.690  -0.502   1.959  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.786  -0.814   2.530  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.740  -0.164   0.621  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.016  -0.180  -0.075  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.275  -1.156  -1.004  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.476  -1.180  -1.666  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.433  -0.233  -1.410  1.00  0.00           C  
HETATM   14  O4  UNL     1      -7.658  -0.252  -2.082  1.00  0.00           O  
HETATM   15  C11 UNL     1      -6.205   0.762  -0.483  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.003   0.779   0.174  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.761   1.769   1.105  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.554   0.177  -0.010  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.412   0.150   0.761  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.782   0.492   0.130  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.846   0.843  -1.186  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.016  -0.015  -2.278  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.934   0.474   0.875  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.266   0.818   0.388  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.445   1.181  -0.990  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.281   0.503  -1.754  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.061  -0.660  -1.197  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.484   0.859  -3.188  1.00  0.00           C  
HETATM   29  H1  UNL     1       4.132  -0.508   4.645  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.752   0.553   5.039  1.00  0.00           H  
HETATM   31  H3  UNL     1       2.457  -1.140   4.554  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.640  -0.503   3.904  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.546  -1.911  -1.226  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.661  -1.956  -2.393  1.00  0.00           H  
HETATM   35  H7  UNL     1      -8.433  -0.778  -1.678  1.00  0.00           H  
HETATM   36  H8  UNL     1      -6.992   1.487  -0.316  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.906   1.848   1.626  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.549   0.448  -1.056  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.544   0.568  -3.082  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.634  -0.904  -2.084  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.031  -0.290  -2.759  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.730   1.621   1.043  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.920  -0.076   0.624  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.911   2.003  -1.431  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.731  -0.361  -0.380  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.387  -1.447  -0.807  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.653  -1.139  -2.001  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.914   0.158  -3.806  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.560   0.705  -3.421  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.258   1.914  -3.400  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   32
CONECT    5    6   19   19
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   18   18
CONECT   10   11   11   16
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   15
CONECT   14   35
CONECT   15   16   16   36
CONECT   16   17
CONECT   17   37
CONECT   18   19   38
CONECT   19   20
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   39   40   41
CONECT   23   24
CONECT   24   25   42   43
CONECT   25   26   26   44
CONECT   26   27   28
CONECT   27   45   46   47
CONECT   28   48   49   50
END

HMDB0033712
     RDKit          3D
Glycyrin
 50 52  0  0  0  0  0  0  0  0999 V2000
    3.0838   -0.2526    4.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.0932    3.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.1166    2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -0.2208    2.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.2001    2.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759   -0.5129    2.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -0.5023    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -0.8143    2.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -0.1645    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -0.1798   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -1.1560   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -1.1802   -1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329   -0.2326   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6583   -0.2523   -2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053    0.7622   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    0.7787    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613    1.7694    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    0.1770   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.1501    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    0.4925    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.8426   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -0.0152   -2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    0.4737    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    0.8182    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    1.1808   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2814    0.5028   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609   -0.6596   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    0.8592   -3.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -0.5076    4.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    0.5531    5.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571   -1.1400    4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -0.5028    3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -1.9114   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610   -1.9555   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4332   -0.7779   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9921    1.4874   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.8480    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.4479   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.5682   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.9042   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -0.2898   -2.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    1.6215    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -0.0763    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.0035   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.3612   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.4470   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534   -1.1387   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.1582   -3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603    0.7050   -3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.9142   -3.3995 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23  3  1  0
 19  5  2  0
 16 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 22 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2',4'-Dihydroxyphenyl)-5,7-dimethoxy-2-isopentenylcoumarin	ChEBI
3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one	ChEBI
3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-prenylcoumarin	ChEBI
3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9ci	HMDB

Chemical Formula

C₂₂H₂₂O₆

Average Molecular Weight

382.4065

Monoisotopic Molecular Weight

382.141638436

IUPAC Name

3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

Traditional Name

glycyrin

CAS Registry Number

66056-18-6

SMILES

COC1=CC2=C(C=C(C(=O)O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C

InChI Identifier

InChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3

InChI Key

FWWGXZYUURXJLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Hydroxyisoflavonoids

Direct Parent

Hydroxyisoflavonoids

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflav-3-enone skeleton
Coumarin
Benzopyran
1-benzopyran
Anisole
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:69086 )
coumarins (CHEBI:69086 )
hydroxyisoflavans (CHEBI:69086 )
Other Flavonoids (LMPK12160017 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 - 211 °C	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	0.0052 g/L	ALOGPS
logP	4.29	ALOGPS
logP	4.26	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.13 m³·mol⁻¹	ChemAxon
Polarizability	41.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.144	31661259
DarkChem	[M-H]-	194.046	31661259
DeepCCS	[M+H]+	192.129	30932474
DeepCCS	[M-H]-	189.763	30932474
DeepCCS	[M-2H]-	223.263	30932474
DeepCCS	[M+Na]+	198.362	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.2	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.8	32859911
AllCCS	[M-H]-	192.1	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyrin	COC1=CC2=C(C=C(C(=O)O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C	4485.3	Standard polar	33892256
Glycyrin	COC1=CC2=C(C=C(C(=O)O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C	3147.2	Standard non polar	33892256
Glycyrin	COC1=CC2=C(C=C(C(=O)O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C	3520.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyrin,1TMS,isomer #1	COC1=CC2=C(C=C(C3=CC=C(O)C=C3O[Si](C)(C)C)C(=O)O2)C(OC)=C1CC=C(C)C	3239.0	Semi standard non polar	33892256
Glycyrin,1TMS,isomer #2	COC1=CC2=C(C=C(C3=CC=C(O[Si](C)(C)C)C=C3O)C(=O)O2)C(OC)=C1CC=C(C)C	3239.7	Semi standard non polar	33892256
Glycyrin,2TMS,isomer #1	COC1=CC2=C(C=C(C3=CC=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)C(=O)O2)C(OC)=C1CC=C(C)C	3166.0	Semi standard non polar	33892256
Glycyrin,1TBDMS,isomer #1	COC1=CC2=C(C=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)C(=O)O2)C(OC)=C1CC=C(C)C	3460.7	Semi standard non polar	33892256
Glycyrin,1TBDMS,isomer #2	COC1=CC2=C(C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O)C(=O)O2)C(OC)=C1CC=C(C)C	3482.8	Semi standard non polar	33892256
Glycyrin,2TBDMS,isomer #1	COC1=CC2=C(C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)C(=O)O2)C(OC)=C1CC=C(C)C	3584.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy0-1009000000-e10b5c87cd3e40d3ddf5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrin GC-MS (2 TMS) - 70eV, Positive	splash10-03xr-2010940000-490a0c7e0aa72ef3260d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 10V, Positive-QTOF	splash10-001i-0009000000-d671f6f5ea2b7fabeb0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 20V, Positive-QTOF	splash10-0159-2119000000-127cecdd72c2e4c6a213	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 40V, Positive-QTOF	splash10-0gb9-7294000000-7f6020f5667327121e78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 10V, Negative-QTOF	splash10-001i-0009000000-070e05555300ae67044b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 20V, Negative-QTOF	splash10-053r-0229000000-10f772f204daf7f5d5e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 40V, Negative-QTOF	splash10-0a4i-4922000000-bb2e75ef892437d469b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 10V, Positive-QTOF	splash10-003r-0009000000-961f8c17a02714723d7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 20V, Positive-QTOF	splash10-004i-0009000000-e06b6bf9a19eec82964f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 40V, Positive-QTOF	splash10-02ti-1049000000-08f5dc06d250f550e36a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 10V, Negative-QTOF	splash10-001i-0009000000-7ff3bcbf218e8945797b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 20V, Negative-QTOF	splash10-001i-0009000000-537c828c53be16bbc2c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrin 40V, Negative-QTOF	splash10-0f9i-0139000000-b312e7b4da5838b3693d	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB011830

KNApSAcK ID

C00009785

Chemspider ID

421867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

480787

PDB ID

Not Available

ChEBI ID

69086

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 Glycyrin (HMDB0033712)

MOL for HMDB0033712 (Glycyrin)

3D MOL for HMDB0033712 (Glycyrin)

3D SDF for HMDB0033712 (Glycyrin)

3D-SDF for HMDB0033712 (Glycyrin)

PDB for HMDB0033712 (Glycyrin)

3D PDB for HMDB0033712 (Glycyrin)

SMILES for HMDB0033712 (Glycyrin)

INCHI for HMDB0033712 (Glycyrin)

Structure for HMDB0033712 (Glycyrin)

3D Structure for HMDB0033712 (Glycyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra