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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:54:23 UTC

Update Date

2022-03-07 02:53:59 UTC

HMDB ID

HMDB0034111

Secondary Accession Numbers

HMDB34111

Metabolite Identification

Common Name

Glyceofuran

Description

Glyceofuran belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, glyceofuran is considered to be a flavonoid lipid molecule. Glyceofuran is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, glyceofuran has been detected, but not quantified in, pulses and soy beans. This could make glyceofuran a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307352D          

 26 30  0  0  0  0            999 V2000
    8.2428   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7467   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -2.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668   -2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -2.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -0.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -2.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  2  0  0  0  0
 18 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0034111
     RDKit          3D
Glyceofuran
 44 48  0  0  0  0  0  0  0  0999 V2000
    5.2381    2.4211   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    1.0444    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.1125   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590    1.0888    1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    0.5089    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.1522   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.2238   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.3358   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.7504   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.8939   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -1.9696    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -0.9073    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -0.6917    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -2.9492    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -2.5892    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.5842   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -2.2815   -1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -0.6374    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -0.8334    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    0.2628    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    1.5500    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    2.6215    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    1.7536    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.6319   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.6151   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -0.6907   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    3.1390    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    2.6842   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    2.4940   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799   -0.3076    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -0.7071   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711    0.6835   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    0.1763    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1514   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    1.2235   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.8796    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647   -3.4887    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -2.1575    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -2.4982   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -1.8496    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916    0.0658    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792    2.9412    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    2.7517   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.9662   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 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
 13  5  1  0
 26 16  1  0
 12  7  1  0
 24 18  1  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
M  END


  Mrv0541 05061307352D          

 26 30  0  0  0  0            999 V2000
    8.2428   -2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7467   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -2.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565   -2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -2.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -2.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668   -2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -2.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732   -0.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -2.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  2  0  0  0  0
 18 12  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034111

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1=CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-19(2,22)17-6-10-5-12-15(8-14(10)25-17)24-9-20(23)13-4-3-11(21)7-16(13)26-18(12)20/h3-8,18,21-23H,9H2,1-2H3

> <INCHI_KEY>
FLURXOFTUKXKQN-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.3519946686652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.0206407299999993

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.111220762483521

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396044986587855

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4164536179724485

> <JCHEM_POLAR_SURFACE_AREA>
92.29

> <JCHEM_REFRACTIVITY>
92.27730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034111
     RDKit          3D
Glyceofuran
 44 48  0  0  0  0  0  0  0  0999 V2000
    5.2381    2.4211   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    1.0444    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.1125   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590    1.0888    1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    0.5089    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.1522   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.2238   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.3358   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.7504   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.8939   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -1.9696    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -0.9073    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -0.6917    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -2.9492    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -2.5892    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.5842   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -2.2815   -1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -0.6374    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -0.8334    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    0.2628    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    1.5500    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    2.6215    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    1.7536    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.6319   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.6151   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -0.6907   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    3.1390    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    2.6842   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    2.4940   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799   -0.3076    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -0.7071   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711    0.6835   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    0.1763    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1514   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    1.2235   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.8796    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647   -3.4887    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -2.1575    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -2.4982   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -1.8496    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916    0.0658    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792    2.9412    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    2.7517   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.9662   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 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
 13  5  1  0
 26 16  1  0
 12  7  1  0
 24 18  1  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  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      15.387  -5.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.461  -3.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.894  -3.012   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.169  -2.147   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.483  -4.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.215  -4.993   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.392  -5.219   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.528  -1.422   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.503  -0.789   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.999  -4.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.006  -4.548   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.490  -3.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.555  -2.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.521  -2.599   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.012  -1.694   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.666  -4.354   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.489  -4.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.974  -3.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.938  -4.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.981  -2.238   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.268  -5.413   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.415  -6.099   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.870  -1.171   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.019  -0.517   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.061  -2.649   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.162  -4.723   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5   10   12                                                       
CONECT    6   10   17                                                       
CONECT    7   11   16                                                       
CONECT    8   14   15                                                       
CONECT    9   20   24                                                       
CONECT   10    5    6   14                                                  
CONECT   11    3    7   21                                                  
CONECT   12    5   15   18                                                  
CONECT   13    4   16   20                                                  
CONECT   14    8   10   25                                                  
CONECT   15    8   12   24                                                  
CONECT   16    7   13   26                                                  
CONECT   17    6   19   25                                                  
CONECT   18   12   20   26                                                  
CONECT   19    1    2   17   22                                             
CONECT   20    9   13   18   23                                             
CONECT   21   11                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24    9   15                                                       
CONECT   25   14   17                                                       
CONECT   26   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0034111
HETATM    1  C1  UNL     1       5.238   2.421  -0.251  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.121   1.044   0.323  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.106   0.113  -0.365  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.359   1.089   1.682  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.742   0.509   0.113  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.682   1.152  -0.499  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.639   0.224  -0.433  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.348   0.336  -0.893  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.513  -0.750  -0.703  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.076  -1.894  -0.075  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.244  -1.970   0.378  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.107  -0.907   0.199  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.348  -0.692   0.501  1.00  0.00           O  
HETATM   14  O3  UNL     1      -0.970  -2.949   0.092  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.317  -2.589   0.436  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.873  -1.584  -0.520  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.678  -2.281  -1.430  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.792  -0.637   0.181  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.814  -0.833   1.097  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.496   0.263   1.571  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.202   1.550   1.170  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.934   2.622   1.690  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.190   1.754   0.261  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.490   0.632  -0.226  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.439   0.615  -1.143  1.00  0.00           O  
HETATM   26  C20 UNL     1      -1.900  -0.691  -1.186  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.734   3.139   0.425  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.333   2.684  -0.240  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.817   2.494  -1.270  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.780  -0.308   0.392  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.578  -0.707  -0.865  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.671   0.683  -1.145  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.339   0.176   2.052  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.666   2.151  -0.930  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.032   1.224  -1.393  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.576  -2.880   0.871  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.965  -3.489   0.464  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.366  -2.158   1.457  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.519  -2.498  -0.932  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.018  -1.850   1.389  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.292   0.066   2.289  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.779   2.941   1.223  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.921   2.752  -0.086  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.853  -0.966  -2.277  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    5
CONECT    3   30   31   32
CONECT    4   33
CONECT    5    6    6   13
CONECT    6    7   34
CONECT    7    8    8   12
CONECT    8    9   35
CONECT    9   10   10   26
CONECT   10   11   14
CONECT   11   12   12   36
CONECT   12   13
CONECT   14   15
CONECT   15   16   37   38
CONECT   16   17   18   26
CONECT   17   39
CONECT   18   19   19   24
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   23
CONECT   22   42
CONECT   23   24   24   43
CONECT   24   25
CONECT   25   26
CONECT   26   44
END

HMDB0034111
     RDKit          3D
Glyceofuran
 44 48  0  0  0  0  0  0  0  0999 V2000
    5.2381    2.4211   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    1.0444    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.1125   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3590    1.0888    1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416    0.5089    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.1522   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.2238   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.3358   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.7504   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.8939   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439   -1.9696    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -0.9073    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -0.6917    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -2.9492    0.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -2.5892    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -1.5842   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -2.2815   -1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -0.6374    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -0.8334    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    0.2628    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    1.5500    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341    2.6215    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    1.7536    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.6319   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.6151   -1.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -0.6907   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    3.1390    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    2.6842   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    2.4940   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799   -0.3076    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -0.7071   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6711    0.6835   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    0.1763    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1514   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    1.2235   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -2.8796    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647   -3.4887    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3664   -2.1575    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -2.4982   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -1.8496    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2916    0.0658    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7792    2.9412    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    2.7517   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529   -0.9662   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 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
 13  5  1  0
 26 16  1  0
 12  7  1  0
 24 18  1  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 23 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(1-Hydroxy-1-methylethyl)-6H-benzofuro[3,2-c]furo[3,2-g][1]benzopyran-6a,9(11ah)-diol, 9ci	HMDB

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.3533

Monoisotopic Molecular Weight

354.110338308

IUPAC Name

6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

Traditional Name

6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol

CAS Registry Number

78873-52-6

SMILES

CC(C)(O)C1=CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1

InChI Identifier

InChI=1S/C20H18O6/c1-19(2,22)17-6-10-5-12-15(8-14(10)25-17)24-9-20(23)13-4-3-11(21)7-16(13)26-18(12)20/h3-8,18,21-23H,9H2,1-2H3

InChI Key

FLURXOFTUKXKQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Isoflavanol
Pterocarpan
Isoflavan
Chromane
Benzopyran
1-benzopyran
Benzofuran
Coumaran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Furan
Tertiary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Aromatic alcohol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Pterocarpans (LMPK12070111 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034111)

Cellular substructure

Membrane (HMDB: HMDB0034111)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034111)

Source

Exogenous

Food

Food (HMDB: HMDB0034111)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 °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	0.26 g/L	ALOGPS
logP	2.59	ALOGPS
logP	2.02	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.28 m³·mol⁻¹	ChemAxon
Polarizability	37.35 Å³	ChemAxon
Number of Rings	5	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]+	181.357	31661259
DarkChem	[M-H]-	181.388	31661259
DeepCCS	[M+H]+	185.544	30932474
DeepCCS	[M-H]-	183.186	30932474
DeepCCS	[M-2H]-	217.412	30932474
DeepCCS	[M+Na]+	192.64	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.6	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyceofuran	CC(C)(O)C1=CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1	4385.8	Standard polar	33892256
Glyceofuran	CC(C)(O)C1=CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1	2920.0	Standard non polar	33892256
Glyceofuran	CC(C)(O)C1=CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1	3248.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyceofuran,1TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1=CC2=CC3=C(C=C2O1)OCC1(O)C2=CC=C(O)C=C2OC31	3205.1	Semi standard non polar	33892256
Glyceofuran,1TMS,isomer #2	CC(C)(O)C1=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C)C2=CC=C(O)C=C2OC31	3164.9	Semi standard non polar	33892256
Glyceofuran,1TMS,isomer #3	CC(C)(O)C1=CC2=CC3=C(C=C2O1)OCC1(O)C2=CC=C(O[Si](C)(C)C)C=C2OC31	3223.1	Semi standard non polar	33892256
Glyceofuran,2TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C)C2=CC=C(O)C=C2OC31	3158.8	Semi standard non polar	33892256
Glyceofuran,2TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1=CC2=CC3=C(C=C2O1)OCC1(O)C2=CC=C(O[Si](C)(C)C)C=C2OC31	3218.0	Semi standard non polar	33892256
Glyceofuran,2TMS,isomer #3	CC(C)(O)C1=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2OC31	3179.5	Semi standard non polar	33892256
Glyceofuran,3TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2OC31	3215.0	Semi standard non polar	33892256
Glyceofuran,1TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1=CC2=CC3=C(C=C2O1)OCC1(O)C2=CC=C(O)C=C2OC31	3474.2	Semi standard non polar	33892256
Glyceofuran,1TBDMS,isomer #2	CC(C)(O)C1=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2OC31	3449.0	Semi standard non polar	33892256
Glyceofuran,1TBDMS,isomer #3	CC(C)(O)C1=CC2=CC3=C(C=C2O1)OCC1(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC31	3484.8	Semi standard non polar	33892256
Glyceofuran,2TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2OC31	3657.3	Semi standard non polar	33892256
Glyceofuran,2TBDMS,isomer #2	CC(C)(O[Si](C)(C)C(C)(C)C)C1=CC2=CC3=C(C=C2O1)OCC1(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC31	3726.7	Semi standard non polar	33892256
Glyceofuran,2TBDMS,isomer #3	CC(C)(O)C1=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC31	3679.1	Semi standard non polar	33892256
Glyceofuran,3TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1=CC2=CC3=C(C=C2O1)OCC1(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2OC31	3919.0	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 - Glyceofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-7239000000-cbb354a2f5e0465049d6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceofuran GC-MS (3 TMS) - 70eV, Positive	splash10-0adr-9321650000-ccccc6043f93ceb12437	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyceofuran 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 - Glyceofuran 10V, Positive-QTOF	splash10-0a4r-0009000000-fb8c3c3ed2b1a74ef37e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 20V, Positive-QTOF	splash10-0a4r-0309000000-a2e24afb9472badcaf70	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 40V, Positive-QTOF	splash10-0aos-9600000000-6b402aa588d5c6253200	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 10V, Negative-QTOF	splash10-0udi-0009000000-5827a5fdcff4bb07d377	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 20V, Negative-QTOF	splash10-0udj-0159000000-cb8c72007496c17093fd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 40V, Negative-QTOF	splash10-052s-2937000000-f96cd0208b55ca9cd852	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 10V, Negative-QTOF	splash10-0udi-0009000000-b3503695056246b53ddc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 20V, Negative-QTOF	splash10-0udi-0019000000-399d97f6327be6bdb8eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 40V, Negative-QTOF	splash10-0006-9071000000-c07cfac9b83b04966195	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 10V, Positive-QTOF	splash10-0a4i-0009000000-aa2af3dc1d62c35046d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 20V, Positive-QTOF	splash10-052r-0009000000-8d358ebedf37c248b1ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyceofuran 40V, Positive-QTOF	splash10-0pdr-0689000000-c317721f319a7ff236a1	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

FDB012378

KNApSAcK ID

C00009691

Chemspider ID

546354

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

629096

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 Glyceofuran (HMDB0034111)

MOL for HMDB0034111 (Glyceofuran)

3D MOL for HMDB0034111 (Glyceofuran)

3D SDF for HMDB0034111 (Glyceofuran)

3D-SDF for HMDB0034111 (Glyceofuran)

PDB for HMDB0034111 (Glyceofuran)

3D PDB for HMDB0034111 (Glyceofuran)

SMILES for HMDB0034111 (Glyceofuran)

INCHI for HMDB0034111 (Glyceofuran)

Structure for HMDB0034111 (Glyceofuran)

3D Structure for HMDB0034111 (Glyceofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra