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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:54:27 UTC

Update Date

2022-03-07 02:53:59 UTC

HMDB ID

HMDB0034112

Secondary Accession Numbers

HMDB34112

Metabolite Identification

Common Name

9-O-Methylglyceofuran

Description

9-O-Methylglyceofuran 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, 9-O-methylglyceofuran is considered to be a flavonoid. 9-O-Methylglyceofuran has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make 9-O-methylglyceofuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 9-O-Methylglyceofuran.

Structure

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


  Mrv0541 05061307352D          

 27 31  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
   -0.0839   -3.7225    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
    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
   -0.1437   -2.8997    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
  5  4  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  2  0  0  0  0
 19 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 12  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 27 19  1  0  0  0  0
M  END

HMDB0034112
     RDKit          3D
9-O-Methylglyceofuran
 47 51  0  0  0  0  0  0  0  0999 V2000
    8.1779    0.9643   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    1.2562   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    0.5253   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -0.6822    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -1.3664    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -0.8719   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.3386   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    1.0362   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.6066   -1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.0419    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.1584    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    0.7252   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    0.5457   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    1.2254   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    0.4892   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546    0.8063   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746    2.1936   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8606   -0.2097    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    0.6746   -2.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -0.5595    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -0.5773    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -1.4998    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.2871    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -2.2319    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -1.9841    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -1.3400    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -2.0963   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151    0.1168    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059    0.6693   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6569    1.8819   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -1.1264    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -2.3208    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.9805   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    0.5466    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    1.6134   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    2.1594   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    2.2232    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799    2.9734   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4793    2.2544   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164   -1.2148   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254   -0.1593   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6128    0.0350    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -0.1941   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -2.3934    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -1.2110    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -2.8705    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.5280   -1.7146 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 26 10  1  0
 26  6  1  0
 23 11  1  0
 21 13  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061307352D          

 27 31  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
   -0.0839   -3.7225    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
    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
   -0.1437   -2.8997    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
  5  4  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  7  2  0  0  0  0
 19 13  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 12  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034112

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C1(O)COC3=C(C=C4C=C(OC4=C3)C(C)(C)O)C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-20(2,22)18-7-11-6-13-16(9-15(11)26-18)25-10-21(23)14-5-4-12(24-3)8-17(14)27-19(13)21/h4-9,19,22-23H,10H2,1-3H3

> <INCHI_KEY>
XRYDGCQYNMEJEL-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.3799

> <EXACT_MASS>
368.125988372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.520390316628216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.1665347859999997

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.566049224884573

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.994699401535199

> <JCHEM_PKA_STRONGEST_BASIC>
-3.400266467965181

> <JCHEM_POLAR_SURFACE_AREA>
81.29

> <JCHEM_REFRACTIVITY>
96.7596

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.35e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034112
     RDKit          3D
9-O-Methylglyceofuran
 47 51  0  0  0  0  0  0  0  0999 V2000
    8.1779    0.9643   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    1.2562   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    0.5253   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -0.6822    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -1.3664    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -0.8719   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.3386   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    1.0362   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.6066   -1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.0419    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.1584    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    0.7252   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    0.5457   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    1.2254   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    0.4892   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546    0.8063   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746    2.1936   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8606   -0.2097    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    0.6746   -2.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -0.5595    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -0.5773    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -1.4998    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.2871    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -2.2319    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -1.9841    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -1.3400    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -2.0963   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151    0.1168    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059    0.6693   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6569    1.8819   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -1.1264    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -2.3208    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.9805   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    0.5466    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    1.6134   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    2.1594   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    2.2232    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799    2.9734   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4793    2.2544   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164   -1.2148   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254   -0.1593   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6128    0.0350    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -0.1941   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -2.3934    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -1.2110    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -2.8705    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.5280   -1.7146 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 26 10  1  0
 26  6  1  0
 23 11  1  0
 21 13  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 27 47  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      -0.157  -6.949   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.894  -3.012   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.169  -2.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.483  -4.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.215  -4.993   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.392  -5.219   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.528  -1.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.503  -0.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.999  -4.048   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.006  -4.548   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.490  -3.143   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.555  -2.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.521  -2.599   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.012  -1.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.666  -4.354   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.489  -4.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.974  -3.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.938  -4.650   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.981  -2.238   0.000  0.00  0.00           C+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      -0.268  -5.413   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.019  -0.517   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.061  -2.649   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.162  -4.723   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   24                                                            
CONECT    4    5   12                                                       
CONECT    5    4   14                                                       
CONECT    6   11   13                                                       
CONECT    7   11   18                                                       
CONECT    8   12   17                                                       
CONECT    9   15   16                                                       
CONECT   10   21   25                                                       
CONECT   11    6    7   15                                                  
CONECT   12    4    8   24                                                  
CONECT   13    6   16   19                                                  
CONECT   14    5   17   21                                                  
CONECT   15    9   11   26                                                  
CONECT   16    9   13   25                                                  
CONECT   17    8   14   27                                                  
CONECT   18    7   20   26                                                  
CONECT   19   13   21   27                                                  
CONECT   20    1    2   18   22                                             
CONECT   21   10   14   19   23                                             
CONECT   22   20                                                            
CONECT   23   21                                                            
CONECT   24    3   12                                                       
CONECT   25   10   16                                                       
CONECT   26   15   18                                                       
CONECT   27   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0034112
HETATM    1  C1  UNL     1       8.178   0.964  -0.513  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.861   1.256  -0.832  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.724   0.525  -0.570  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.787  -0.682   0.085  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.582  -1.366   0.319  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.385  -0.872  -0.077  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.328   0.339  -0.733  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.485   1.036  -0.983  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.951   0.607  -1.021  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.321   0.042   0.112  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.098  -0.158   0.102  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.014   0.725  -0.453  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.377   0.546  -0.402  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.501   1.225  -0.839  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.606   0.489  -0.448  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.055   0.806  -0.680  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.375   2.194  -0.117  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.861  -0.210   0.148  1.00  0.00           C  
HETATM   19  O3  UNL     1      -6.386   0.675  -2.001  1.00  0.00           O  
HETATM   20  O4  UNL     1      -4.138  -0.560   0.180  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.834  -0.577   0.237  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.960  -1.500   0.809  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.597  -1.287   0.740  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.278  -2.232   1.324  1.00  0.00           O  
HETATM   25  C20 UNL     1       1.680  -1.984   1.364  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.003  -1.340   0.046  1.00  0.00           C  
HETATM   27  O6  UNL     1       1.540  -2.096  -0.991  1.00  0.00           O  
HETATM   28  H1  UNL     1       8.215   0.117   0.199  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.806   0.669  -1.396  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.657   1.882  -0.034  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.709  -1.126   0.425  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.703  -2.321   0.847  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.506   1.980  -1.498  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.649   0.547   1.051  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.633   1.613  -0.959  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.500   2.159  -1.388  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.013   2.223   0.932  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.880   2.973  -0.694  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.479   2.254  -0.081  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.416  -1.215  -0.063  1.00  0.00           H  
HETATM   41  H14 UNL     1      -7.925  -0.159  -0.072  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.613   0.035   1.221  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.034  -0.194  -2.327  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.336  -2.393   1.312  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.830  -1.211   2.167  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.255  -2.871   1.615  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.198  -1.528  -1.715  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   26
CONECT    7    8    8    9
CONECT    8   33
CONECT    9   10
CONECT   10   11   26   34
CONECT   11   12   12   23
CONECT   12   13   35
CONECT   13   14   21   21
CONECT   14   15   15   36
CONECT   15   16   20
CONECT   16   17   18   19
CONECT   17   37   38   39
CONECT   18   40   41   42
CONECT   19   43
CONECT   20   21
CONECT   21   22
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   25
CONECT   25   26   45   46
CONECT   26   27
CONECT   27   47
END

HMDB0034112
     RDKit          3D
9-O-Methylglyceofuran
 47 51  0  0  0  0  0  0  0  0999 V2000
    8.1779    0.9643   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    1.2562   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    0.5253   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -0.6822    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -1.3664    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -0.8719   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.3386   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    1.0362   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514    0.6066   -1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.0419    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.1584    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    0.7252   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    0.5457   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    1.2254   -0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064    0.4892   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0546    0.8063   -0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746    2.1936   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8606   -0.2097    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856    0.6746   -2.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1380   -0.5595    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341   -0.5773    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -1.4998    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.2871    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -2.2319    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -1.9841    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -1.3400    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -2.0963   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2151    0.1168    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8059    0.6693   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6569    1.8819   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7089   -1.1264    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -2.3208    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.9805   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    0.5466    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    1.6134   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    2.1594   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    2.2232    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799    2.9734   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4793    2.2544   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4164   -1.2148   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9254   -0.1593   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6128    0.0350    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -0.1941   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3358   -2.3934    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -1.2110    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -2.8705    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.5280   -1.7146 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  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 26 10  1  0
 26  6  1  0
 23 11  1  0
 21 13  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₆

Average Molecular Weight

368.3799

Monoisotopic Molecular Weight

368.125988372

IUPAC Name

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

Traditional Name

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

CAS Registry Number

78876-29-6

SMILES

COC1=CC2=C(C=C1)C1(O)COC3=C(C=C4C=C(OC4=C3)C(C)(C)O)C1O2

InChI Identifier

InChI=1S/C21H20O6/c1-20(2,22)18-7-11-6-13-16(9-15(11)26-18)25-10-21(23)14-5-4-12(24-3)8-17(14)27-19(13)21/h4-9,19,22-23H,10H2,1-3H3

InChI Key

XRYDGCQYNMEJEL-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
Coumaran
Benzofuran
Anisole
Alkyl aryl ether
Benzenoid
Furan
Heteroaromatic compound
Tertiary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Aromatic alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Pterocarpans (LMPK12070112 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034112)
Cell membrane (HMDB: HMDB0034112)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034112)

Source

Exogenous

Exogenous (HMDB: HMDB0034112)

Food

Food (HMDB: HMDB0034112)

Soy

Soy bean (FooDB: FOOD00085)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0034112)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	2.8	ALOGPS
logP	2.17	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.76 m³·mol⁻¹	ChemAxon
Polarizability	39.52 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]+	184.666	31661259
DarkChem	[M-H]-	183.891	31661259
DeepCCS	[M+H]+	190.308	30932474
DeepCCS	[M-H]-	187.95	30932474
DeepCCS	[M-2H]-	221.877	30932474
DeepCCS	[M+Na]+	197.105	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	193.4	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	193.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.15 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1371 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2280.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	371.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	206.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	173.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	590.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	712.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1305.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	566.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1569.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	423.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	296.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	325.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-O-Methylglyceofuran	COC1=CC2=C(C=C1)C1(O)COC3=C(C=C4C=C(OC4=C3)C(C)(C)O)C1O2	4339.1	Standard polar	33892256
9-O-Methylglyceofuran	COC1=CC2=C(C=C1)C1(O)COC3=C(C=C4C=C(OC4=C3)C(C)(C)O)C1O2	2983.4	Standard non polar	33892256
9-O-Methylglyceofuran	COC1=CC2=C(C=C1)C1(O)COC3=C(C=C4C=C(OC4=C3)C(C)(C)O)C1O2	3108.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-O-Methylglyceofuran,1TMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC4=C(C=C3OCC21O[Si](C)(C)C)OC(C(C)(C)O)=C4	3168.2	Semi standard non polar	33892256
9-O-Methylglyceofuran,1TMS,isomer #2	COC1=CC=C2C(=C1)OC1C3=CC4=C(C=C3OCC21O)OC(C(C)(C)O[Si](C)(C)C)=C4	3186.4	Semi standard non polar	33892256
9-O-Methylglyceofuran,2TMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC4=C(C=C3OCC21O[Si](C)(C)C)OC(C(C)(C)O[Si](C)(C)C)=C4	3167.1	Semi standard non polar	33892256
9-O-Methylglyceofuran,1TBDMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC4=C(C=C3OCC21O[Si](C)(C)C(C)(C)C)OC(C(C)(C)O)=C4	3435.8	Semi standard non polar	33892256
9-O-Methylglyceofuran,1TBDMS,isomer #2	COC1=CC=C2C(=C1)OC1C3=CC4=C(C=C3OCC21O)OC(C(C)(C)O[Si](C)(C)C(C)(C)C)=C4	3460.9	Semi standard non polar	33892256
9-O-Methylglyceofuran,2TBDMS,isomer #1	COC1=CC=C2C(=C1)OC1C3=CC4=C(C=C3OCC21O[Si](C)(C)C(C)(C)C)OC(C(C)(C)O[Si](C)(C)C(C)(C)C)=C4	3659.0	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 - 9-O-Methylglyceofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmi-4906000000-79717007cd2757f13bd0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-O-Methylglyceofuran GC-MS (2 TMS) - 70eV, Positive	splash10-0092-5422900000-ebd936fda17d7f31d02e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-O-Methylglyceofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-O-Methylglyceofuran 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 - 9-O-Methylglyceofuran 10V, Positive-QTOF	splash10-0gb9-0009000000-cf5df372ebf48f0ac698	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 20V, Positive-QTOF	splash10-0gb9-0009000000-bf5118559555fa4374d8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 40V, Positive-QTOF	splash10-0a4i-9802000000-ebf20cf015878e70908c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 10V, Negative-QTOF	splash10-014i-0009000000-7224d062063faa0150ed	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 20V, Negative-QTOF	splash10-066r-0009000000-245fac7d2c88809e9dae	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 40V, Negative-QTOF	splash10-0pi0-1029000000-b292903b87cdaf531e32	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 10V, Positive-QTOF	splash10-014i-0009000000-1afb1dce93015ddad392	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 20V, Positive-QTOF	splash10-0gb9-0009000000-2ec8667a52c7da823632	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 40V, Positive-QTOF	splash10-00dl-1942000000-cd1b3e89e7860f434ad6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 10V, Negative-QTOF	splash10-014i-0009000000-53fb202c32e20191eab9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 20V, Negative-QTOF	splash10-014i-1009000000-492ef18f5128351e363c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-O-Methylglyceofuran 40V, Negative-QTOF	splash10-0a4i-0289000000-8fb764e356c823d1b3bc	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

FDB012379

KNApSAcK ID

C00009692

Chemspider ID

24843041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257481

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 9-O-Methylglyceofuran (HMDB0034112)

MOL for HMDB0034112 (9-O-Methylglyceofuran)

3D MOL for HMDB0034112 (9-O-Methylglyceofuran)

3D SDF for HMDB0034112 (9-O-Methylglyceofuran)

3D-SDF for HMDB0034112 (9-O-Methylglyceofuran)

PDB for HMDB0034112 (9-O-Methylglyceofuran)

3D PDB for HMDB0034112 (9-O-Methylglyceofuran)

SMILES for HMDB0034112 (9-O-Methylglyceofuran)

INCHI for HMDB0034112 (9-O-Methylglyceofuran)

Structure for HMDB0034112 (9-O-Methylglyceofuran)

3D Structure for HMDB0034112 (9-O-Methylglyceofuran)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra