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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:39:22 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033883

Secondary Accession Numbers

HMDB33883

Metabolite Identification

Common Name

3-O-Methylglycyrol

Description

3-O-Methylglycyrol 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. Thus, 3-O-methylglycyrol is considered to be a flavonoid lipid molecule. 3-O-Methylglycyrol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 3-O-methylglycyrol has been detected, but not quantified in, root vegetables. This could make 3-O-methylglycyrol a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307252D          

 28 31  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
    8.7631    1.7616    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
    3.7673    0.7881    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
    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
    4.4815   -0.8559    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
    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 24 22  2  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  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
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0033883
     RDKit          3D
3-O-Methylglycyrol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.4114   -0.0367   -3.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.3400   -1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -0.3191   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.0189   -2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    0.0457   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    0.3647   -2.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.3944   -2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    0.6986   -3.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.0982   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    0.0251   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861    0.2565   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6951    0.1185    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -0.2497    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -0.3682    2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584   -0.4742    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -0.3428    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -0.4865    0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.2389   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2647   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -0.5969    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.9028    1.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.1105    2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -0.6302   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.9966    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    0.1541    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    0.2517    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218   -0.8223    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    1.4527    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826   -0.3250   -3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    1.0869   -3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -0.5303   -4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    0.2650   -3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    0.5406   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241    0.3002   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525   -1.2115    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -0.7597    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    1.0151    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.2226    3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    0.3986    2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -1.6022    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.6998    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    0.9645    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5187   -0.7110    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -0.7802   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -1.8421    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    2.3795    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    1.2228    2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814    1.6461    1.0839 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
 17 18  1  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
 18  9  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
 22 37  1  0
 22 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061307252D          

 28 31  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
    8.7631    1.7616    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
    3.7673    0.7881    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
    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
    4.4815   -0.8559    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
    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
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 24 22  2  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  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
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033883

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C3=C(C4=C(O3)C=C(O)C=C4)C(=O)O2)C(OC)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3

> <INCHI_KEY>
ACDSUMGMZHXCRO-UHFFFAOYSA-N

> <FORMULA>
C22H20O6

> <MOLECULAR_WEIGHT>
380.3906

> <EXACT_MASS>
380.125988372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73091730111287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-3,5-dimethoxy-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>
4.03

> <JCHEM_LOGP>
4.114111112

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.103970696042522

> <JCHEM_PKA_STRONGEST_BASIC>
-4.227997768291277

> <JCHEM_POLAR_SURFACE_AREA>
78.13000000000001

> <JCHEM_REFRACTIVITY>
104.80779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-3,5-dimethoxy-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

$$$$

HMDB0033883
     RDKit          3D
3-O-Methylglycyrol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.4114   -0.0367   -3.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.3400   -1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -0.3191   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.0189   -2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    0.0457   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    0.3647   -2.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.3944   -2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    0.6986   -3.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.0982   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    0.0251   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861    0.2565   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6951    0.1185    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -0.2497    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -0.3682    2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584   -0.4742    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -0.3428    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -0.4865    0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.2389   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2647   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -0.5969    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.9028    1.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.1105    2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -0.6302   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.9966    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    0.1541    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    0.2517    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218   -0.8223    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    1.4527    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826   -0.3250   -3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    1.0869   -3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -0.5303   -4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    0.2650   -3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    0.5406   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241    0.3002   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525   -1.2115    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -0.7597    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    1.0151    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.2226    3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    0.3986    2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -1.6022    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.6998    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    0.9645    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5187   -0.7110    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -0.7802   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -1.8421    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    2.3795    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    1.2228    2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814    1.6461    1.0839 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
 17 18  1  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
 18  9  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
 22 37  1  0
 22 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  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      16.358   3.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.515   5.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.665   4.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.368   1.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.128   4.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.737   0.639   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.590   3.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.130   0.801   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.510   5.951   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.295   2.883   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      13.283   3.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.975   2.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.959   3.009   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.593   0.889   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.518   1.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.900   2.265   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.745   3.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.363   2.353   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.211  -0.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.926   3.588   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      15.513   2.001   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.053   4.928   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.399   3.554   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.748  -0.398   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   14                                                       
CONECT    8    6   13                                                       
CONECT    9   12   16                                                       
CONECT   10   15   17                                                       
CONECT   11    1    2    5                                                  
CONECT   12    6    9   23                                                  
CONECT   13    8   16   18                                                  
CONECT   14    7   15   20                                                  
CONECT   15   10   14   25                                                  
CONECT   16    9   13   27                                                  
CONECT   17   10   19   28                                                  
CONECT   18   13   21   22                                                  
CONECT   19   17   20   21                                                  
CONECT   20   14   19   26                                                  
CONECT   21   18   19   27                                                  
CONECT   22   18   24   28                                                  
CONECT   23   12                                                            
CONECT   24   22                                                            
CONECT   25    3   15                                                       
CONECT   26    4   20                                                       
CONECT   27   16   21                                                       
CONECT   28   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0033883
HETATM    1  C1  UNL     1      -3.411  -0.037  -3.319  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.027  -0.340  -1.994  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.730  -0.319  -1.551  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.706   0.019  -2.442  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.599   0.046  -2.019  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.586   0.365  -2.853  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.844   0.394  -2.461  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.783   0.699  -3.257  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.214   0.098  -1.168  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.361   0.025  -0.423  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.686   0.256  -0.784  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.695   0.119   0.156  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.374  -0.250   1.451  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.437  -0.368   2.336  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.058  -0.474   1.789  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.028  -0.343   0.865  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.724  -0.486   0.894  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.185  -0.239  -0.280  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.876  -0.265  -0.708  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.145  -0.597   0.161  1.00  0.00           C  
HETATM   21  O6  UNL     1       0.163  -0.903   1.463  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.208   0.111   2.446  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.461  -0.630  -0.241  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.513  -0.997   0.721  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.322   0.154   1.201  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.630   0.252   1.084  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.422  -0.822   0.440  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.322   1.453   1.604  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.483  -0.325  -3.415  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.340   1.087  -3.404  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.757  -0.530  -4.052  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.926   0.265  -3.481  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.887   0.541  -1.801  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.724   0.300  -0.132  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.953  -1.211   2.499  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.835  -0.760   2.803  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.755   1.015   2.084  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.792  -0.223   3.346  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.779   0.399   2.843  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.114  -1.602   1.574  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.248  -1.700   0.226  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.784   0.964   1.680  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.519  -0.711   0.670  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.371  -0.780  -0.666  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.176  -1.842   0.830  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.728   2.379   1.524  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.573   1.223   2.680  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.281   1.646   1.084  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   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   37   38   39
CONECT   23   24
CONECT   24   25   40   41
CONECT   25   26   26   42
CONECT   26   27   28
CONECT   27   43   44   45
CONECT   28   46   47   48
END

HMDB0033883
     RDKit          3D
3-O-Methylglycyrol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.4114   -0.0367   -3.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.3400   -1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -0.3191   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.0189   -2.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    0.0457   -2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    0.3647   -2.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    0.3944   -2.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    0.6986   -3.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    0.0982   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    0.0251   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861    0.2565   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6951    0.1185    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -0.2497    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -0.3682    2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584   -0.4742    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -0.3428    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -0.4865    0.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.2389   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -0.2647   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -0.5969    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.9028    1.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    0.1105    2.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -0.6302   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.9966    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    0.1541    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    0.2517    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218   -0.8223    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    1.4527    1.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826   -0.3250   -3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    1.0869   -3.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -0.5303   -4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261    0.2650   -3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    0.5406   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7241    0.3002   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525   -1.2115    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355   -0.7597    2.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    1.0151    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.2226    3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7790    0.3986    2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -1.6022    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.6998    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836    0.9645    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5187   -0.7110    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -0.7802   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -1.8421    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    2.3795    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    1.2228    2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814    1.6461    1.0839 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
 17 18  1  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
 18  9  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
 22 37  1  0
 22 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-O-Methylglycryol	HMDB
1-O-Methylglycyrol	HMDB
5-O-Methylglycyrol	HMDB
9-Hydroxy-1,3-dimethoxy-2-prenylcoumestan	HMDB

Chemical Formula

C₂₂H₂₀O₆

Average Molecular Weight

380.3906

Monoisotopic Molecular Weight

380.125988372

IUPAC Name

14-hydroxy-3,5-dimethoxy-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

14-hydroxy-3,5-dimethoxy-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

23013-85-6

SMILES

COC1=CC2=C(C3=C(C4=C(O3)C=C(O)C=C4)C(=O)O2)C(OC)=C1CC=C(C)C

InChI Identifier

InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3

InChI Key

ACDSUMGMZHXCRO-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033883)

Cellular substructure

Membrane (HMDB: HMDB0033883)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033883)

Source

Exogenous

Food

Food (HMDB: HMDB0033883)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0033883)

Not Available

Nutrient (HMDB: HMDB0033883)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	259 - 260.5 °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	0.033 g/L	ALOGPS
logP	4.03	ALOGPS
logP	4.11	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.81 m³·mol⁻¹	ChemAxon
Polarizability	40.73 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]+	188.062	31661259
DarkChem	[M-H]-	189.471	31661259
DeepCCS	[M+H]+	194.958	30932474
DeepCCS	[M-H]-	192.562	30932474
DeepCCS	[M-2H]-	226.006	30932474
DeepCCS	[M+Na]+	201.042	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-O-Methylglycyrol	COC1=CC2=C(C3=C(C4=C(O3)C=C(O)C=C4)C(=O)O2)C(OC)=C1CC=C(C)C	4500.9	Standard polar	33892256
3-O-Methylglycyrol	COC1=CC2=C(C3=C(C4=C(O3)C=C(O)C=C4)C(=O)O2)C(OC)=C1CC=C(C)C	3482.2	Standard non polar	33892256
3-O-Methylglycyrol	COC1=CC2=C(C3=C(C4=C(O3)C=C(O)C=C4)C(=O)O2)C(OC)=C1CC=C(C)C	3584.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-O-Methylglycyrol,1TMS,isomer #1	COC1=CC2=C(C(OC)=C1CC=C(C)C)C1=C(C(=O)O2)C2=CC=C(O[Si](C)(C)C)C=C2O1	3521.9	Semi standard non polar	33892256
3-O-Methylglycyrol,1TBDMS,isomer #1	COC1=CC2=C(C(OC)=C1CC=C(C)C)C1=C(C(=O)O2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O1	3729.8	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 - 3-O-Methylglycyrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-1029000000-1131f5ab96fe42ebe6d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methylglycyrol GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-3042900000-62966d356650e506ad88	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Methylglycyrol 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 - 3-O-Methylglycyrol 10V, Positive-QTOF	splash10-001i-0009000000-12529f7b58f64e247559	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 20V, Positive-QTOF	splash10-00lr-2009000000-76be04b414386aa5e490	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 40V, Positive-QTOF	splash10-0gb9-9125000000-0c80d04dec186f283667	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 10V, Negative-QTOF	splash10-004i-0009000000-23cd7ebedbe60ac144fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 20V, Negative-QTOF	splash10-004i-0009000000-fb5349b915847901eae3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 40V, Negative-QTOF	splash10-00lr-1469000000-a96778907d3e89c9c1e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 10V, Positive-QTOF	splash10-001i-0009000000-bc8cb05283f86856cae4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 20V, Positive-QTOF	splash10-003r-0009000000-afd2b610664571fce2e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 40V, Positive-QTOF	splash10-0udr-0139000000-00e46931cd7a9837ecfa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 10V, Negative-QTOF	splash10-004i-0009000000-8e501f86a47e1d657eea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 20V, Negative-QTOF	splash10-004i-0009000000-c6eaeed92493c892bd4e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Methylglycyrol 40V, Negative-QTOF	splash10-01sj-2259000000-6e9f4d6755f3c516acbb	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

FDB012076

KNApSAcK ID

C00009780

Chemspider ID

4477913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319666

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 3-O-Methylglycyrol (HMDB0033883)

MOL for HMDB0033883 (3-O-Methylglycyrol)

3D MOL for HMDB0033883 (3-O-Methylglycyrol)

3D SDF for HMDB0033883 (3-O-Methylglycyrol)

3D-SDF for HMDB0033883 (3-O-Methylglycyrol)

PDB for HMDB0033883 (3-O-Methylglycyrol)

3D PDB for HMDB0033883 (3-O-Methylglycyrol)

SMILES for HMDB0033883 (3-O-Methylglycyrol)

INCHI for HMDB0033883 (3-O-Methylglycyrol)

Structure for HMDB0033883 (3-O-Methylglycyrol)

3D Structure for HMDB0033883 (3-O-Methylglycyrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra