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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:39:18 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033882

Secondary Accession Numbers

HMDB33882

Metabolite Identification

Common Name

Glycyrol

Description

Glycyrol, also known as neoglycyrol, belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Glycyrol has been detected, but not quantified in, root vegetables. This could make glycyrol a potential biomarker for the consumption of these foods. Glycyrol 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 Glycyrol.

Structure

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

  Mrv0541 05061307252D          

 27 30  0  0  0  0            999 V2000
    8.4737    3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6684    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3921    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    1.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    1.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211    2.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0033882
     RDKit          3D
Glycyrol
 45 48  0  0  0  0  0  0  0  0999 V2000
    0.8468    0.9264    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    0.9638   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -0.1581   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.5095   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    0.2935   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    0.1846   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    1.2541    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.1353    1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    2.6058    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.6587   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -2.0096   -2.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -2.4288   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -2.0739   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.7877   -1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -2.4807   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -3.1533   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.3687   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -0.7497    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -1.0979    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142   -0.2917    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027    0.8290    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    1.6182    2.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    1.1728    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    0.3643    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.4145    0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -0.5751   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -0.9262   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    1.8218    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -0.0100    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    0.9892    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.0541   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    1.3795   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.7861    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    1.3817    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    0.1439    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.8939    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    3.3461    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    2.7803   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    2.8008   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -2.8046   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -3.3224   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -1.9795   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602   -0.5726    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585    1.4540    3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    2.0456    2.0056 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  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  3  1  0
 27 13  2  0
 26 17  2  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
M  END

  Mrv0541 05061307252D          

 27 30  0  0  0  0            999 V2000
    8.4737    3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6684    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3921    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    1.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    1.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211    2.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033882

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(C3=C(O1)C=C(O)C=C3)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3

> <INCHI_KEY>
LWESBHWAOZORCQ-UHFFFAOYSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.364

> <EXACT_MASS>
366.110338308

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.67083271130737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,14-dihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.9682170560000003

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.1079202543342

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.025883994744258

> <JCHEM_PKA_STRONGEST_BASIC>
-4.340204781684561

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
100.32549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,14-dihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033882
     RDKit          3D
Glycyrol
 45 48  0  0  0  0  0  0  0  0999 V2000
    0.8468    0.9264    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    0.9638   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -0.1581   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.5095   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    0.2935   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    0.1846   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    1.2541    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.1353    1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    2.6058    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.6587   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -2.0096   -2.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -2.4288   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -2.0739   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.7877   -1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -2.4807   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -3.1533   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.3687   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -0.7497    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -1.0979    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142   -0.2917    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027    0.8290    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    1.6182    2.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    1.1728    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    0.3643    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.4145    0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -0.5751   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -0.9262   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    1.8218    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -0.0100    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    0.9892    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.0541   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    1.3795   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.7861    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    1.3817    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    0.1439    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.8939    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    3.3461    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    2.7803   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    2.8008   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -2.8046   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -3.3224   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -1.9795   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602   -0.5726    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585    1.4540    3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    2.0456    2.0056 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  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  3  1  0
 27 13  2  0
 26 17  2  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  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      15.818   7.327   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.048   5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.515   5.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.665   4.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.368   1.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.128   4.752   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.737   0.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.590   3.715   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.130   0.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.510   5.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.295   2.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.283   3.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.032   1.471   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.975   2.089   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.959   3.009   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.593   0.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.518   1.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.900   2.265   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.745   3.552   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.363   2.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.211  -0.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.926   3.588   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      15.513   2.001   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.365  -1.598   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.053   4.928   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.399   3.554   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.748  -0.398   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   25                                                            
CONECT    4    6   10                                                       
CONECT    5    7   11                                                       
CONECT    6    4   12                                                       
CONECT    7    5   13                                                       
CONECT    8   11   15                                                       
CONECT    9   14   16                                                       
CONECT   10    1    2    4                                                  
CONECT   11    5    8   22                                                  
CONECT   12    6   14   19                                                  
CONECT   13    7   15   17                                                  
CONECT   14    9   12   23                                                  
CONECT   15    8   13   26                                                  
CONECT   16    9   18   27                                                  
CONECT   17   13   20   21                                                  
CONECT   18   16   19   20                                                  
CONECT   19   12   18   25                                                  
CONECT   20   17   18   26                                                  
CONECT   21   17   24   27                                                  
CONECT   22   11                                                            
CONECT   23   14                                                            
CONECT   24   21                                                            
CONECT   25    3   19                                                       
CONECT   26   15   20                                                       
CONECT   27   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0033882
HETATM    1  C1  UNL     1       0.847   0.926   1.336  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.542   0.964  -0.030  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.631  -0.158  -0.857  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.789  -0.510  -1.479  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.017   0.294  -1.356  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.742   0.185  -0.097  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.102   1.254   0.589  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.851   1.135   1.894  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.795   2.606   0.073  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.773  -1.659  -2.281  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.966  -2.010  -2.911  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.656  -2.429  -2.461  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.524  -2.074  -1.834  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.618  -2.788  -1.989  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.752  -2.481  -1.418  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.807  -3.153  -1.557  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.817  -1.369  -0.621  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.814  -0.750   0.118  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.133  -1.098   0.285  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.914  -0.292   1.087  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.403   0.829   1.707  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.244   1.618   2.516  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.074   1.173   1.534  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.273   0.364   0.724  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.012   0.415   0.368  1.00  0.00           O  
HETATM   26  C20 UNL     1      -1.685  -0.575  -0.420  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.523  -0.926  -1.027  1.00  0.00           C  
HETATM   28  H1  UNL     1       1.464   1.822   1.576  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.386  -0.010   1.605  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.068   0.989   1.935  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.734  -0.054  -2.167  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.771   1.379  -1.570  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.999  -0.786   0.299  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.904   1.382   1.696  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.695   0.144   2.345  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.468   1.894   2.617  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.130   3.346   0.846  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.407   2.780  -0.847  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.746   2.801  -0.149  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.053  -2.805  -3.497  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.664  -3.322  -3.090  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.513  -1.980  -0.210  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.960  -0.573   1.216  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.358   1.454   3.498  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.639   2.046   2.006  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   10
CONECT    5    6   31   32
CONECT    6    7    7   33
CONECT    7    8    9
CONECT    8   34   35   36
CONECT    9   37   38   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   27   27
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   26   26
CONECT   18   19   19   24
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   23
CONECT   22   44
CONECT   23   24   24   45
CONECT   24   25
CONECT   25   26
CONECT   26   27
END

HMDB0033882
     RDKit          3D
Glycyrol
 45 48  0  0  0  0  0  0  0  0999 V2000
    0.8468    0.9264    1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    0.9638   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -0.1581   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.5095   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165    0.2935   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    0.1846   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    1.2541    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.1353    1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    2.6058    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.6587   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -2.0096   -2.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -2.4288   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -2.0739   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -2.7877   -1.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -2.4807   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -3.1533   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.3687   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -0.7497    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331   -1.0979    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142   -0.2917    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027    0.8290    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442    1.6182    2.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739    1.1728    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    0.3643    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.4145    0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -0.5751   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5229   -0.9262   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    1.8218    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -0.0100    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    0.9892    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.0541   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    1.3795   -1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -0.7861    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    1.3817    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    0.1439    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.8939    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    3.3461    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    2.7803   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    2.8008   -0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -2.8046   -3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -3.3224   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -1.9795   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9602   -0.5726    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585    1.4540    3.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    2.0456    2.0056 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  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  3  1  0
 27 13  2  0
 26 17  2  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,9-Dihydroxy-3-methoxy-2-prenylcoumestan	ChEBI
Neoglycyrol	ChEBI
3,9-Dihydroxy-1-methoxy-2-prenylcoumestan	HMDB

Chemical Formula

C₂₁H₁₈O₆

Average Molecular Weight

366.364

Monoisotopic Molecular Weight

366.110338308

IUPAC Name

5,14-dihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

Traditional Name

5,14-dihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

CAS Registry Number

23013-84-5

SMILES

COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(C3=C(O1)C=C(O)C=C3)C(=O)O2

InChI Identifier

InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3

InChI Key

LWESBHWAOZORCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Coumestans

Direct Parent

Coumestans

Alternative Parents

Substituents

Coumestan
Angular furanocoumarin
Furanocoumarin
Coumarin
Benzopyran
1-benzopyran
Benzofuran
Furopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Furan
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:80832 )
polyphenol (CHEBI:80832 )
delta-lactone (CHEBI:80832 )
coumestans (CHEBI:80832 )
Coumestan flavonoids (C16968 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033882)
Cell membrane (HMDB: HMDB0033882)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033882)

Source

Exogenous

Exogenous (HMDB: HMDB0033882)

Food

Food (HMDB: HMDB0033882)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0033882)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033882)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	243.5 - 245 °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	0.074 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.97	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.33 m³·mol⁻¹	ChemAxon
Polarizability	38.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.262	31661259
DarkChem	[M-H]-	189.019	31661259
DeepCCS	[M+H]+	187.664	30932474
DeepCCS	[M-H]-	185.306	30932474
DeepCCS	[M-2H]-	218.739	30932474
DeepCCS	[M+Na]+	193.968	30932474
AllCCS	[M+H]+	187.2	32859911
AllCCS	[M+H-H2O]+	184.1	32859911
AllCCS	[M+NH4]+	190.1	32859911
AllCCS	[M+Na]+	190.9	32859911
AllCCS	[M-H]-	188.2	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycyrol	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(C3=C(O1)C=C(O)C=C3)C(=O)O2	4634.3	Standard polar	33892256
Glycyrol	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(C3=C(O1)C=C(O)C=C3)C(=O)O2	3329.6	Standard non polar	33892256
Glycyrol	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(C3=C(O1)C=C(O)C=C3)C(=O)O2	3588.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycyrol,1TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC2=C1C1=C(C(=O)O2)C2=CC=C(O)C=C2O1	3472.6	Semi standard non polar	33892256
Glycyrol,1TMS,isomer #2	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(C(=O)O2)C2=CC=C(O[Si](C)(C)C)C=C2O1	3501.4	Semi standard non polar	33892256
Glycyrol,2TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC2=C1C1=C(C(=O)O2)C2=CC=C(O[Si](C)(C)C)C=C2O1	3529.1	Semi standard non polar	33892256
Glycyrol,1TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=C(C(=O)O2)C2=CC=C(O)C=C2O1	3670.9	Semi standard non polar	33892256
Glycyrol,1TBDMS,isomer #2	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(C(=O)O2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O1	3701.7	Semi standard non polar	33892256
Glycyrol,2TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=C(C(=O)O2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O1	3971.2	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 - Glycyrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-1129000000-4b993b33166cb8fbdde8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrol GC-MS (2 TMS) - 70eV, Positive	splash10-002k-2040900000-e8542ceec5c4a158aaee	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycyrol 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 - Glycyrol 10V, Positive-QTOF	splash10-014i-0009000000-78e48e684af3992efae3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 20V, Positive-QTOF	splash10-02t9-2009000000-559fde7e518d612551bc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 40V, Positive-QTOF	splash10-02t9-9353000000-cbb9dd6f93c1a2e64277	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 10V, Negative-QTOF	splash10-014i-0009000000-a33d47de2f3004d70f99	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 20V, Negative-QTOF	splash10-014i-0019000000-c6efce8ed6331ff56fea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 40V, Negative-QTOF	splash10-067i-1965000000-11a2427325da7ae4a8f8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 10V, Positive-QTOF	splash10-014i-0009000000-265ec74b35410de9b3c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 20V, Positive-QTOF	splash10-03di-0009000000-8f50112b7b5413a648fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 40V, Positive-QTOF	splash10-00lg-0096000000-4a4f3bb3782eaa146d29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 10V, Negative-QTOF	splash10-014i-0009000000-72365573e5c49658d9fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 20V, Negative-QTOF	splash10-014i-0019000000-bbb249d50e49f95b73d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycyrol 40V, Negative-QTOF	splash10-03di-1149000000-5c8c3be792050956e0d1	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320083

PDB ID

Not Available

ChEBI ID

80832

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839061

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Shin EM, Zhou HY, Guo LY, Kim JA, Lee SH, Merfort I, Kang SS, Kim HS, Kim S, Kim YS: Anti-inflammatory effects of glycyrol isolated from Glycyrrhiza uralensis in LPS-stimulated RAW264.7 macrophages. Int Immunopharmacol. 2008 Nov;8(11):1524-32. doi: 10.1016/j.intimp.2008.06.008. Epub 2008 Jul 11. [PubMed:18621150 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Glycyrol (HMDB0033882)

MOL for HMDB0033882 (Glycyrol)

3D MOL for HMDB0033882 (Glycyrol)

3D SDF for HMDB0033882 (Glycyrol)

3D-SDF for HMDB0033882 (Glycyrol)

PDB for HMDB0033882 (Glycyrol)

3D PDB for HMDB0033882 (Glycyrol)

SMILES for HMDB0033882 (Glycyrol)

INCHI for HMDB0033882 (Glycyrol)

Structure for HMDB0033882 (Glycyrol)

3D Structure for HMDB0033882 (Glycyrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra