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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:15:07 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038904

Secondary Accession Numbers

HMDB38904

Metabolite Identification

Common Name

3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one

Description

3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one has been detected, but not quantified in, pulses. This could make 3-(2,4-dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-H]-1-benzopyran-5-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one.

Structure

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


  Mrv0541 05061310432D          

 26 29  0  0  0  0            999 V2000
    5.0883    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  2  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25  8  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
M  END

HMDB0038904
     RDKit          3D
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3...
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.0213   -1.3774    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -0.0729    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.6171    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    0.7008   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    1.3954   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    0.4157   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198   -0.4770   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -1.4659   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.5828   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -2.5971   -2.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.6530   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -0.7337   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -1.6252   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.2035    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    0.0765    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -1.1463    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -1.2849    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050   -0.2366    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.4103    1.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    0.9680    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    1.1295    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    2.3659    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.1718    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    1.2405    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.3597   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -0.1421   -1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962   -1.9922    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -1.9205   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    0.8768    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.0530    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977    1.5539    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    1.4115   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    2.3427   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    1.5083    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -2.1991   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -2.9604   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -1.9856    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087   -2.2346    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0083   -0.6979    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    1.8315    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    2.6014   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    1.9200    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26  4  1  0
 25  6  1  0
 25 11  2  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
M  END


  Mrv0541 05061310432D          

 26 29  0  0  0  0            999 V2000
    5.0883    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  2  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25  8  1  0  0  0  0
 25 20  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038904

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CC2=C(O1)C=C(O)C1=C2OC=C(C1=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-9(2)16-6-12-17(26-16)7-15(23)18-19(24)13(8-25-20(12)18)11-4-3-10(21)5-14(11)22/h3-5,7-8,16,21-23H,1,6H2,2H3

> <INCHI_KEY>
CQTPXERAFJKQTG-UHFFFAOYSA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.3374

> <EXACT_MASS>
352.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25548980847554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(prop-1-en-2-yl)-4H,8H,9H-furo[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.9934677953333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.978466998577652

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.346079266801274

> <JCHEM_PKA_STRONGEST_BASIC>
-4.779266747431394

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
94.57059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(prop-1-en-2-yl)-8H,9H-furo[2,3-h]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038904
     RDKit          3D
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3...
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.0213   -1.3774    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -0.0729    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.6171    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    0.7008   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    1.3954   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    0.4157   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198   -0.4770   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -1.4659   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.5828   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -2.5971   -2.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.6530   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -0.7337   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -1.6252   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.2035    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    0.0765    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -1.1463    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -1.2849    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050   -0.2366    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.4103    1.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    0.9680    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    1.1295    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    2.3659    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.1718    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    1.2405    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.3597   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -0.1421   -1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962   -1.9922    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -1.9205   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    0.8768    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.0530    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977    1.5539    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    1.4115   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    2.3427   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    1.5083    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -2.1991   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -2.9604   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -1.9856    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087   -2.2346    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0083   -0.6979    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    1.8315    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    2.6014   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    1.9200    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26  4  1  0
 25  6  1  0
 25 11  2  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  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       9.498   1.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.093   3.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.012  -0.731   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.473  -0.683   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.095   1.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.141   2.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.823   0.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.745   0.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.556   1.983   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.363   0.530   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.828   3.340   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.228  -3.205   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.122  -1.944   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.062   2.127   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.719  -0.076   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5   10   14                                                       
CONECT    6   12   16                                                       
CONECT    7   15   17                                                       
CONECT    8   13   25                                                       
CONECT    9    1    2   16                                                  
CONECT   10    3    5   21                                                  
CONECT   11    4   13   14                                                  
CONECT   12    6   17   20                                                  
CONECT   13    8   11   19                                                  
CONECT   14    5   11   22                                                  
CONECT   15    7   18   23                                                  
CONECT   16    6    9   26                                                  
CONECT   17    7   12   26                                                  
CONECT   18   15   19   20                                                  
CONECT   19   13   18   24                                                  
CONECT   20   12   18   25                                                  
CONECT   21   10                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   19                                                            
CONECT   25    8   20                                                       
CONECT   26   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0038904
HETATM    1  C1  UNL     1      -5.021  -1.377   0.278  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.876  -0.073   0.383  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.224   0.617   1.637  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.360   0.701  -0.768  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.081   1.395  -0.373  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.049   0.416  -0.833  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.620  -0.477  -1.699  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.854  -1.466  -2.243  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.491  -1.583  -1.930  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.192  -2.597  -2.519  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.045  -0.653  -1.046  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.362  -0.734  -0.720  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.108  -1.625  -1.194  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.893   0.203   0.168  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.323   0.077   0.523  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.801  -1.146   0.979  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.115  -1.285   1.347  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.005  -0.237   1.281  1.00  0.00           C  
HETATM   19  O3  UNL     1       7.346  -0.410   1.666  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.536   0.968   0.831  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.201   1.130   0.451  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.795   2.366   0.002  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.072   1.172   0.681  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.198   1.241   0.359  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.708   0.360  -0.479  1.00  0.00           C  
HETATM   26  O6  UNL     1      -3.959  -0.142  -1.835  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.396  -1.992   1.094  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.774  -1.921  -0.633  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.300   0.877   2.194  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.886  -0.053   2.225  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.798   1.554   1.444  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.128   1.411  -1.126  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.025   2.343  -0.924  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.025   1.508   0.724  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.291  -2.199  -2.945  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.069  -2.960  -2.542  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.120  -1.986   1.040  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.509  -2.235   1.707  1.00  0.00           H  
HETATM   39  H13 UNL     1       8.008  -0.698   0.968  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.213   1.831   0.762  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.879   2.601  -0.320  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.473   1.920   1.387  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3    4
CONECT    3   29   30   31
CONECT    4    5   26   32
CONECT    5    6   33   34
CONECT    6    7    7   25
CONECT    7    8   26
CONECT    8    9    9   35
CONECT    9   10   11
CONECT   10   36
CONECT   11   12   25   25
CONECT   12   13   13   14
CONECT   14   15   23   23
CONECT   15   16   16   21
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   20
CONECT   19   39
CONECT   20   21   21   40
CONECT   21   22
CONECT   22   41
CONECT   23   24   42
CONECT   24   25
END

HMDB0038904
     RDKit          3D
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3...
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.0213   -1.3774    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -0.0729    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.6171    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    0.7008   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    1.3954   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    0.4157   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198   -0.4770   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -1.4659   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4908   -1.5828   -1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -2.5971   -2.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.6530   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -0.7337   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -1.6252   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929    0.2035    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    0.0765    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -1.1463    0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148   -1.2849    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050   -0.2366    1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461   -0.4103    1.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    0.9680    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    1.1295    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    2.3659    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.1718    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    1.2405    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.3597   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -0.1421   -1.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3962   -1.9922    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -1.9205   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    0.8768    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -0.0530    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7977    1.5539    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    1.4115   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    2.3427   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    1.5083    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -2.1991   -2.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -2.9604   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -1.9856    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087   -2.2346    1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0083   -0.6979    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    1.8315    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    2.6014   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    1.9200    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14 23  2  0
 23 24  1  0
 24 25  1  0
  7 26  1  0
 26  4  1  0
 25  6  1  0
 25 11  2  0
 21 15  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',4',5-Trihydroxy-7,8-[2-(1-methylethenyl)furo]isoflavone	HMDB

Chemical Formula

C₂₀H₁₆O₆

Average Molecular Weight

352.3374

Monoisotopic Molecular Weight

352.094688244

IUPAC Name

3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(prop-1-en-2-yl)-4H,8H,9H-furo[2,3-h]chromen-4-one

Traditional Name

3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(prop-1-en-2-yl)-8H,9H-furo[2,3-h]chromen-4-one

CAS Registry Number

112147-37-2

SMILES

CC(=C)C1CC2=C(O1)C=C(O)C1=C2OC=C(C1=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H16O6/c1-9(2)16-6-12-17(26-16)7-15(23)18-19(24)13(8-25-20(12)18)11-4-3-10(21)5-14(11)22/h3-5,7-8,16,21-23H,1,6H2,2H3

InChI Key

CQTPXERAFJKQTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Coumaran
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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: HMDB0038904)
Cell membrane (HMDB: HMDB0038904)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038904)

Source

Exogenous

Exogenous (HMDB: HMDB0038904)

Food

Food (HMDB: HMDB0038904)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038904)
Fabaceae (HMDB: HMDB0038904)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038904)

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	0.056 g/L	ALOGPS
logP	3.36	ALOGPS
logP	3.99	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.57 m³·mol⁻¹	ChemAxon
Polarizability	36.26 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]+	184.811	31661259
DarkChem	[M-H]-	177.648	31661259
DeepCCS	[M+H]+	187.259	30932474
DeepCCS	[M-H]-	184.902	30932474
DeepCCS	[M-2H]-	219.067	30932474
DeepCCS	[M+Na]+	194.295	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	187.6	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	182.6	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.	7.54 minutes	32390414
Predicted by Siyang on May 30, 2022	14.741 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2467.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	339.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	174.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	694.7 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	761.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1184.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	495.7 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	1691.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	453.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	453.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	315.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	192.1 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	32.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one	CC(=C)C1CC2=C(O1)C=C(O)C1=C2OC=C(C1=O)C1=C(O)C=C(O)C=C1	4762.8	Standard polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one	CC(=C)C1CC2=C(O1)C=C(O)C1=C2OC=C(C1=O)C1=C(O)C=C(O)C=C1	3053.3	Standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one	CC(=C)C1CC2=C(O1)C=C(O)C1=C2OC=C(C1=O)C1=C(O)C=C(O)C=C1	3515.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TMS,isomer #1	C=C(C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O)C3=O)O1	3242.1	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TMS,isomer #2	C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C)C3=O)O1	3210.6	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TMS,isomer #3	C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O)C3=O)O1	3225.1	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TMS,isomer #1	C=C(C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O)C3=O)O1	3204.7	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TMS,isomer #2	C=C(C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C)C3=O)O1	3185.7	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TMS,isomer #3	C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C3=O)O1	3195.3	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,3TMS,isomer #1	C=C(C)C1CC2=C(C=C(O[Si](C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C3=O)O1	3208.7	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TBDMS,isomer #1	C=C(C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O)C3=O)O1	3506.8	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TBDMS,isomer #2	C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3458.2	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,1TBDMS,isomer #3	C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C3=O)O1	3485.4	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TBDMS,isomer #1	C=C(C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C3=O)O1	3676.9	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TBDMS,isomer #2	C=C(C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3647.3	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,2TBDMS,isomer #3	C=C(C)C1CC2=C(C=C(O)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3645.4	Semi standard non polar	33892256
3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one,3TBDMS,isomer #1	C=C(C)C1CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3839.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2119000000-bfb15e4aba0f0fdf867d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-3060490000-f304d0a17f971b89b574	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-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 - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 10V, Positive-QTOF	splash10-0udi-0019000000-d06899b0f90f0103eaf4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 20V, Positive-QTOF	splash10-0udi-2119000000-39f238d0d1b49cd52d53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 40V, Positive-QTOF	splash10-0gbl-6494000000-056829564e32b2754f55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 10V, Negative-QTOF	splash10-0udi-0009000000-9dbd62ffb4eba470cbf5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 20V, Negative-QTOF	splash10-0udi-0229000000-2a164ffe9f69358e1d11	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 40V, Negative-QTOF	splash10-0a4i-5921000000-78f8bb9b5be588d0cebc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 10V, Negative-QTOF	splash10-0udi-0009000000-78324e07357128bd13cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 20V, Negative-QTOF	splash10-0udi-0009000000-5c826d26d72b02ff8e05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 40V, Negative-QTOF	splash10-008a-0394000000-6498fba343e9b9a40152	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 10V, Positive-QTOF	splash10-0udi-0009000000-2baef9d2edd9c62c0a8d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 20V, Positive-QTOF	splash10-0udi-0019000000-467a6a1ddf7de4bb117c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one 40V, Positive-QTOF	splash10-0002-0192000000-ffb92356258ae1ac8607	2021-09-23	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

FDB018368

KNApSAcK ID

C00056473

Chemspider ID

35014689

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13908971

PDB ID

Not Available

ChEBI ID

175505

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one (HMDB0038904)

MOL for HMDB0038904 (3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one)

3D MOL for HMDB0038904 (3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one)

3D SDF for HMDB0038904 (3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one)

3D-SDF for HMDB0038904 (3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one)

PDB for HMDB0038904 (3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one)

3D PDB for HMDB0038904 (3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one)

SMILES for HMDB0038904 (3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one)

INCHI for HMDB0038904 (3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one)

Structure for HMDB0038904 (3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one)

3D Structure for HMDB0038904 (3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra