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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:54:10 UTC

Update Date

2022-03-07 02:56:56 UTC

HMDB ID

HMDB0041236

Secondary Accession Numbers

HMDB41236

Metabolite Identification

Common Name

2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one

Description

2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one has been detected, but not quantified in, citrus and mandarin orange (clementine, tangerine). This could make 2-(4-hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one.

Structure

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

  Mrv0541 05061312292D          

 28 31  0  0  0  0            999 V2000
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  2  0  0  0  0
 25  3  1  0  0  0  0
 25 16  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0041236
     RDKit          3D
2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyr...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.7381    2.6241   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.1457   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.4741   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    0.1396   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337   -0.7979   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -2.1299   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -3.0296   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -2.7084   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -3.6595   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735   -1.4026   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -0.4617   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.3589   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.3735    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -0.2315    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.4824    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.8672    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    2.5042    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    3.8624    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    4.7316    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    1.7623    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    2.3250    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    3.5612    0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -0.1754    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134   -1.5525    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.8847   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -2.0365    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -2.2796    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -1.6941    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    2.7076   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    1.8933   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    3.6276   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.3770   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -4.0562   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785   -4.1553   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165   -1.1303   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190    0.5166   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169    2.3916    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    4.2995    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    5.6138    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    5.1108   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9843   -1.0489   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.0930    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -3.0245    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.2426    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -3.3668    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -2.2683   -0.0304 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 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  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 21  3  1  0
 11  5  1  0
 20 13  1  0
 28 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

  Mrv0541 05061312292D          

 28 31  0  0  0  0            999 V2000
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 18  2  0  0  0  0
 25  3  1  0  0  0  0
 25 16  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041236

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)C(OC)=C(OC2=C2C=CC(C)(C)OC2=C1)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
VNNMTQJSNKAONW-UHFFFAOYSA-N

> <FORMULA>
C22H20O6

> <MOLECULAR_WEIGHT>
380.3906

> <EXACT_MASS>
380.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.28328353777982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-3,5-dimethoxy-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.2727749546666662

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.545202268183248

> <JCHEM_PKA_STRONGEST_BASIC>
-4.426866866450909

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
106.52729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-3,5-dimethoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041236
     RDKit          3D
2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyr...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.7381    2.6241   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.1457   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.4741   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    0.1396   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337   -0.7979   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -2.1299   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -3.0296   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -2.7084   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -3.6595   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735   -1.4026   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -0.4617   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.3589   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.3735    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -0.2315    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.4824    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.8672    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    2.5042    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    3.8624    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    4.7316    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    1.7623    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    2.3250    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    3.5612    0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -0.1754    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134   -1.5525    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.8847   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -2.0365    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -2.2796    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -1.6941    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    2.7076   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    1.8933   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    3.6276   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.3770   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -4.0562   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785   -4.1553   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165   -1.1303   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190    0.5166   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169    2.3916    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    4.2995    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    5.6138    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    5.1108   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -2.0591   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -2.7893   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843   -1.0489   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.0930    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -3.0245    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.2426    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -3.3668    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -2.2683   -0.0304 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 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  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 21  3  1  0
 11  5  1  0
 20 13  1  0
 28 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.104  -0.564   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.724   2.104   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   10   14                                                       
CONECT   10    9   22                                                       
CONECT   11   15   16                                                       
CONECT   12    5    6   19                                                  
CONECT   13    7    8   23                                                  
CONECT   14    9   15   20                                                  
CONECT   15   11   14   28                                                  
CONECT   16   11   17   25                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   21   24                                                  
CONECT   19   12   21   27                                                  
CONECT   20   14   17   27                                                  
CONECT   21   18   19   26                                                  
CONECT   22    1    2   10   28                                             
CONECT   23   13                                                            
CONECT   24   18                                                            
CONECT   25    3   16                                                       
CONECT   26    4   21                                                       
CONECT   27   19   20                                                       
CONECT   28   15   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0041236
HETATM    1  C1  UNL     1      -3.738   2.624  -1.568  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.321   2.146  -0.287  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.113   1.474  -0.154  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.965   0.140  -0.226  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.034  -0.798  -0.441  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.751  -2.130  -0.750  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.760  -3.030  -0.911  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.092  -2.708  -0.786  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.103  -3.660  -0.959  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.373  -1.403  -0.482  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.345  -0.462  -0.313  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.760  -0.359  -0.094  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.290   0.373   0.105  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.532  -0.232   0.235  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.680   0.482   0.446  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.579   1.867   0.530  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.375   2.504   0.408  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.302   3.862   0.494  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.373   4.732   0.706  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.237   1.762   0.196  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.005   2.325   0.062  1.00  0.00           C  
HETATM   22  O5  UNL     1      -1.118   3.561   0.134  1.00  0.00           O  
HETATM   23  O6  UNL     1       3.873  -0.175   0.565  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.013  -1.552   0.486  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.933  -1.885  -0.670  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.613  -2.037   1.809  1.00  0.00           C  
HETATM   27  C21 UNL     1       2.742  -2.280   0.257  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.582  -1.694   0.137  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.834   2.708  -1.541  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.443   1.893  -2.318  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.327   3.628  -1.695  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.700  -2.377  -0.848  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.510  -4.056  -1.150  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.378  -4.155  -0.105  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.416  -1.130  -0.380  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.719   0.517  -0.051  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.517   2.392   0.698  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.167   4.300   1.330  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.962   5.614   1.279  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.827   5.111  -0.236  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.943  -2.059  -0.228  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.583  -2.789  -1.223  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.984  -1.049  -1.396  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.769  -2.093   2.521  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.100  -3.024   1.686  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.333  -1.243   2.132  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.824  -3.367   0.191  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.672  -2.268  -0.030  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   12
CONECT    5    6    6   11
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9   10
CONECT    9   34
CONECT   10   11   11   35
CONECT   11   36
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   28
CONECT   15   16   16   23
CONECT   16   17   37
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   38   39   40
CONECT   20   21
CONECT   21   22   22
CONECT   23   24
CONECT   24   25   26   27
CONECT   25   41   42   43
CONECT   26   44   45   46
CONECT   27   28   28   47
CONECT   28   48
END

HMDB0041236
     RDKit          3D
2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyr...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.7381    2.6241   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.1457   -0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131    1.4741   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    0.1396   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337   -0.7979   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508   -2.1299   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -3.0296   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -2.7084   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031   -3.6595   -0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735   -1.4026   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -0.4617   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.3589   -0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    0.3735    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -0.2315    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.4824    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    1.8672    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    2.5042    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    3.8624    0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    4.7316    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    1.7623    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    2.3250    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    3.5612    0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -0.1754    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0134   -1.5525    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.8847   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126   -2.0365    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -2.2796    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -1.6941    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    2.7076   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426    1.8933   -2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    3.6276   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.3770   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -4.0562   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785   -4.1553   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165   -1.1303   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190    0.5166   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169    2.3916    0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    4.2995    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    5.6138    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    5.1108   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -2.0591   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -2.7893   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843   -1.0489   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.0930    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -3.0245    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.2426    2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -3.3668    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -2.2683   -0.0304 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
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 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  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  0
 21  3  1  0
 11  5  1  0
 20 13  1  0
 28 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 26 44  1  0
 26 45  1  0
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View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Hydroxy-3,6-dimethoxy-6'',6''-dimethylpyrano[2,3:7,8]flavone	HMDB

Chemical Formula

C₂₂H₂₀O₆

Average Molecular Weight

380.3906

Monoisotopic Molecular Weight

380.125988372

IUPAC Name

2-(4-hydroxyphenyl)-3,5-dimethoxy-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one

Traditional Name

2-(4-hydroxyphenyl)-3,5-dimethoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one

CAS Registry Number

157072-30-5

SMILES

COC1=C2C(=O)C(OC)=C(OC2=C2C=CC(C)(C)OC2=C1)C1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

VNNMTQJSNKAONW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
3-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Monohydroxyflavonoid
Pyranochromene
3-methoxychromone
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous ester
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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: HMDB0041236)
Cell membrane (HMDB: HMDB0041236)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041236)

Source

Exogenous

Exogenous (HMDB: HMDB0041236)

Food

Food (HMDB: HMDB0041236)

Fruit

Citrus

Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0041236)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041236)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 - 226 °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	0.0053 g/L	ALOGPS
logP	4.36	ALOGPS
logP	3.27	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.55	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.53 m³·mol⁻¹	ChemAxon
Polarizability	40.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.623	31661259
DarkChem	[M-H]-	190.612	31661259
DeepCCS	[M+H]+	185.627	30932474
DeepCCS	[M-H]-	183.269	30932474
DeepCCS	[M-2H]-	217.013	30932474
DeepCCS	[M+Na]+	192.242	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.0	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.9	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one	COC1=C2C(=O)C(OC)=C(OC2=C2C=CC(C)(C)OC2=C1)C1=CC=C(O)C=C1	4384.7	Standard polar	33892256
2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one	COC1=C2C(=O)C(OC)=C(OC2=C2C=CC(C)(C)OC2=C1)C1=CC=C(O)C=C1	3322.6	Standard non polar	33892256
2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one	COC1=C2C(=O)C(OC)=C(OC2=C2C=CC(C)(C)OC2=C1)C1=CC=C(O)C=C1	3502.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one,1TMS,isomer #1	COC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)OC2=C3C=CC(C)(C)OC3=CC(OC)=C2C1=O	3321.9	Semi standard non polar	33892256
2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one,1TBDMS,isomer #1	COC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)OC2=C3C=CC(C)(C)OC3=CC(OC)=C2C1=O	3554.9	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 - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0239000000-74faec2e2cdf71e96980	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-3293800000-cc19d14e68afd9864679	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 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 - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 10V, Positive-QTOF	splash10-001i-0009000000-1c67c241259738d90730	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 20V, Positive-QTOF	splash10-001j-1009000000-09f18069bf6db02bc456	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 40V, Positive-QTOF	splash10-016s-9625000000-1119c8000a2273a85218	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 10V, Negative-QTOF	splash10-004i-0009000000-02ede051f8ea66486825	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 20V, Negative-QTOF	splash10-004i-0009000000-cd4df4c9690e76a45f1b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 40V, Negative-QTOF	splash10-000m-2933000000-122fa7269653b51d85b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 10V, Negative-QTOF	splash10-004i-0009000000-f62f9fb5e728cdb885e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 20V, Negative-QTOF	splash10-004i-0029000000-8eb9f8fafd49b1a2c6d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 40V, Negative-QTOF	splash10-017l-4493000000-903792b3e4919ae49f55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 10V, Positive-QTOF	splash10-001i-0009000000-f13f27e51c8cc55afced	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 20V, Positive-QTOF	splash10-001i-0009000000-37a7d33633d9f15e946a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one 40V, Positive-QTOF	splash10-001i-1094000000-81c8a561ecf0f0f57a11	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

FDB021139

KNApSAcK ID

C00005079

Chemspider ID

30777543

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753080

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 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one (HMDB0041236)

MOL for HMDB0041236 (2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one)

3D MOL for HMDB0041236 (2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one)

3D SDF for HMDB0041236 (2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one)

3D-SDF for HMDB0041236 (2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one)

PDB for HMDB0041236 (2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one)

3D PDB for HMDB0041236 (2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one)

SMILES for HMDB0041236 (2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one)

INCHI for HMDB0041236 (2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one)

Structure for HMDB0041236 (2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one)

3D Structure for HMDB0041236 (2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra