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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:49:52 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041172

Secondary Accession Numbers

HMDB41172

Metabolite Identification

Common Name

1-Methoxyphaseollin

Description

1-Methoxyphaseollin 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. 1-Methoxyphaseollin has been detected, but not quantified in, several different foods, such as herbs and spices, herbal tea, green tea, red tea, and black tea. This could make 1-methoxyphaseollin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methoxyphaseollin.

Structure

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

  Mrv0541 05061312262D          

 26 30  0  0  0  0            999 V2000
    7.3066    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    1.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0041172
     RDKit          3D
1-Methoxyphaseollin
 46 50  0  0  0  0  0  0  0  0999 V2000
    5.5280    1.1969    2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734    0.1522    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.2794   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    0.9327   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    1.4553   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    1.0628   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.5453   -2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.1022   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.2281   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8722    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -1.3753    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.7551   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.7440    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -2.6622    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -2.3968    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -1.1024    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -0.1748   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -0.4714   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    0.3038   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.6439   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.1793   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.4517   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032    0.4962    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    0.9905    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    0.4527   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -0.7832    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    2.1367    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    0.9459    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    1.3975    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    1.3588   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.5771   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.6841   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.2120    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.5740    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -2.7300   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -3.6554    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -3.1598    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.0293   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    1.8866   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.4577   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    2.0173    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    0.9033    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.3218    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5702   -0.4344   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    0.5713   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772    1.3498   -0.9650 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  9  3  1  0
 20 12  1  0
 20  8  1  0
 18 13  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END

  Mrv0541 05061312262D          

 26 30  0  0  0  0            999 V2000
    7.3066    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    1.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 20  1  0  0  0  0
 24 10  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041172

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-21(2)9-8-12-16(26-21)7-5-11-14-10-24-19-13(18(14)25-17(11)12)4-6-15(22)20(19)23-3/h4-9,14,18,22H,10H2,1-3H3

> <INCHI_KEY>
JQFXBCOZQHXLQX-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.582240842470995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.4098467983333323

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.933505143997218

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330021521662648

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
97.45449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041172
     RDKit          3D
1-Methoxyphaseollin
 46 50  0  0  0  0  0  0  0  0999 V2000
    5.5280    1.1969    2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734    0.1522    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.2794   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    0.9327   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    1.4553   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    1.0628   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.5453   -2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.1022   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.2281   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8722    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -1.3753    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.7551   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.7440    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -2.6622    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -2.3968    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -1.1024    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -0.1748   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -0.4714   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    0.3038   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.6439   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.1793   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.4517   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032    0.4962    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    0.9905    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    0.4527   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -0.7832    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    2.1367    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    0.9459    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    1.3975    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    1.3588   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.5771   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.6841   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.2120    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.5740    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -2.7300   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -3.6554    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -3.1598    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.0293   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    1.8866   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.4577   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    2.0173    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    0.9033    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.3218    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5702   -0.4344   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    0.5713   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772    1.3498   -0.9650 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  9  3  1  0
 20 12  1  0
 20  8  1  0
 18 13  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  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      13.639   4.614   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.051   2.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.082  -0.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.698   4.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.726  -0.169   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.191   4.545   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.233   0.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.154   4.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.660   4.545   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.125  -0.169   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.696   0.975   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.678   2.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.174   2.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.156   0.975   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.161   3.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.709   1.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.172   2.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.680   2.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.143   1.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.637   1.936   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.691   3.400   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.345   3.720   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.606   0.791   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.619   0.151   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.926   3.345   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.215   1.936   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   23                                                            
CONECT    4    6   13                                                       
CONECT    5    7   11                                                       
CONECT    6    4   15                                                       
CONECT    7    5   16                                                       
CONECT    8    9   12                                                       
CONECT    9    8   21                                                       
CONECT   10   14   24                                                       
CONECT   11    5   14   17                                                  
CONECT   12    8   16   17                                                  
CONECT   13    4   18   19                                                  
CONECT   14   10   11   18                                                  
CONECT   15    6   20   22                                                  
CONECT   16    7   12   26                                                  
CONECT   17   11   12   25                                                  
CONECT   18   13   14   25                                                  
CONECT   19   13   20   24                                                  
CONECT   20   15   19   23                                                  
CONECT   21    1    2    9   26                                             
CONECT   22   15                                                            
CONECT   23    3   20                                                       
CONECT   24   10   19                                                       
CONECT   25   17   18                                                       
CONECT   26   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0041172
HETATM    1  C1  UNL     1       5.528   1.197   2.008  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.573   0.152   1.056  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.726   0.279  -0.046  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.206   0.933  -1.176  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.481   1.455  -1.245  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.379   1.063  -2.267  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.087   0.545  -2.227  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.610  -0.102  -1.107  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.445  -0.228  -0.019  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.007  -0.872   1.128  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.694  -1.375   1.262  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.076  -1.755  -0.062  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.398  -1.744   0.121  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.339  -2.662   0.515  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.683  -2.397   0.609  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.110  -1.102   0.280  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.179  -0.175  -0.115  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.813  -0.471  -0.203  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.294   0.304  -0.576  1.00  0.00           O  
HETATM   20  C16 UNL     1       1.257  -0.644  -1.065  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.587   1.179  -0.462  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.876   1.452  -0.375  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.903   0.496   0.041  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.665   0.990   1.278  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.932   0.453  -1.095  1.00  0.00           C  
HETATM   26  O5  UNL     1      -4.443  -0.783   0.358  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.138   2.137   1.560  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.901   0.946   2.891  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.577   1.397   2.328  1.00  0.00           H  
HETATM   30  H4  UNL     1       7.094   1.359  -0.437  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.745   1.577  -3.168  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.493   0.684  -3.119  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.729  -2.212   1.959  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.081  -0.574   1.726  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.443  -2.730  -0.437  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.994  -3.655   0.765  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.391  -3.160   0.927  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.931  -1.029  -2.067  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.844   1.887  -0.767  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.222   2.458  -0.627  1.00  0.00           H  
HETATM   41  H15 UNL     1      -6.027   2.017   1.151  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.010   0.903   2.154  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.540   0.322   1.387  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.570  -0.434  -1.042  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.391   0.571  -2.054  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.577   1.350  -0.965  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   20
CONECT    9   10
CONECT   10   11
CONECT   11   12   33   34
CONECT   12   13   20   35
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   26
CONECT   17   18   18   21
CONECT   18   19
CONECT   19   20
CONECT   20   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   23   24   25   26
CONECT   24   41   42   43
CONECT   25   44   45   46
END

HMDB0041172
     RDKit          3D
1-Methoxyphaseollin
 46 50  0  0  0  0  0  0  0  0999 V2000
    5.5280    1.1969    2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734    0.1522    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257    0.2794   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064    0.9327   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813    1.4553   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    1.0628   -2.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    0.5453   -2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.1022   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.2281   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.8722    1.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -1.3753    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -1.7551   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.7440    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -2.6622    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -2.3968    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098   -1.1024    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -0.1748   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -0.4714   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943    0.3038   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.6439   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.1793   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    1.4517   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032    0.4962    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    0.9905    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    0.4527   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -0.7832    0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382    2.1367    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    0.9459    2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771    1.3975    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    1.3588   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450    1.5771   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    0.6841   -3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291   -2.2120    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -0.5740    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -2.7300   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -3.6554    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -3.1598    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.0293   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    1.8866   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    2.4577   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270    2.0173    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    0.9033    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.3218    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5702   -0.4344   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    0.5713   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772    1.3498   -0.9650 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  9  3  1  0
 20 12  1  0
 20  8  1  0
 18 13  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₅

Average Molecular Weight

352.3805

Monoisotopic Molecular Weight

352.13107375

IUPAC Name

6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

Traditional Name

6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

CAS Registry Number

157226-48-7

SMILES

COC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O1

InChI Identifier

InChI=1S/C21H20O5/c1-21(2)9-8-12-16(26-21)7-5-11-14-10-24-19-13(18(14)25-17(11)12)4-6-15(22)20(19)23-3/h4-9,14,18,22H,10H2,1-3H3

InChI Key

JQFXBCOZQHXLQX-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
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Coumaran
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041172)
Cell membrane (HMDB: HMDB0041172)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041172)

Source

Exogenous

Exogenous (HMDB: HMDB0041172)

Food

Food (HMDB: HMDB0041172)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041172)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041172)

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	0.0073 g/L	ALOGPS
logP	3.95	ALOGPS
logP	3.41	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	97.45 m³·mol⁻¹	ChemAxon
Polarizability	37.58 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]+	181.295	31661259
DarkChem	[M-H]-	183.34	31661259
DeepCCS	[M+H]+	179.638	30932474
DeepCCS	[M-H]-	177.268	30932474
DeepCCS	[M-2H]-	211.572	30932474
DeepCCS	[M+Na]+	186.8	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.6	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	190.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxyphaseollin	COC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O1	4048.8	Standard polar	33892256
1-Methoxyphaseollin	COC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O1	2845.6	Standard non polar	33892256
1-Methoxyphaseollin	COC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O1	2899.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxyphaseollin,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1OCC1C3=CC=C4OC(C)(C)C=CC4=C3OC21	2916.0	Semi standard non polar	33892256
1-Methoxyphaseollin,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC1C3=CC=C4OC(C)(C)C=CC4=C3OC21	3143.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyphaseollin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fe0-0549000000-84574f3f823ff5a86b48	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyphaseollin GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-3446900000-e81ca1a1137463cd257d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxyphaseollin 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 - 1-Methoxyphaseollin 10V, Positive-QTOF	splash10-0udr-1719000000-9fb58378621d18177bdf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 20V, Positive-QTOF	splash10-0f7a-3889000000-f1e8b1c37bfe27a49d26	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 40V, Positive-QTOF	splash10-000i-7900000000-fb7988bda0e1c494cc85	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 10V, Negative-QTOF	splash10-0udi-0009000000-ca53e21a81a838e9d8c4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 20V, Negative-QTOF	splash10-0udi-0029000000-030d0692dde8c1a849ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 40V, Negative-QTOF	splash10-05di-0392000000-72210f2377f63b8a270e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 10V, Positive-QTOF	splash10-0udi-0009000000-2df5fd0e444f819c89d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 20V, Positive-QTOF	splash10-0udi-0019000000-61d5d4d3d62a15ba6740	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 40V, Positive-QTOF	splash10-004r-0922000000-131fd41255a595dd981e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 10V, Negative-QTOF	splash10-0udi-0009000000-05df88930ebcf3252a3c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 20V, Negative-QTOF	splash10-0udi-0019000000-09cbdfd850e1dd2c82e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxyphaseollin 40V, Negative-QTOF	splash10-004i-1396000000-5f90148694549d221a3e	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

FDB021063

KNApSAcK ID

Not Available

Chemspider ID

35015119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753054

PDB ID

Not Available

ChEBI ID

173271

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 1-Methoxyphaseollin (HMDB0041172)

MOL for HMDB0041172 (1-Methoxyphaseollin)

3D MOL for HMDB0041172 (1-Methoxyphaseollin)

3D SDF for HMDB0041172 (1-Methoxyphaseollin)

3D-SDF for HMDB0041172 (1-Methoxyphaseollin)

PDB for HMDB0041172 (1-Methoxyphaseollin)

3D PDB for HMDB0041172 (1-Methoxyphaseollin)

SMILES for HMDB0041172 (1-Methoxyphaseollin)

INCHI for HMDB0041172 (1-Methoxyphaseollin)

Structure for HMDB0041172 (1-Methoxyphaseollin)

3D Structure for HMDB0041172 (1-Methoxyphaseollin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra