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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:28:55 UTC

Update Date

2022-03-07 02:55:14 UTC

HMDB ID

HMDB0037241

Secondary Accession Numbers

HMDB37241

Metabolite Identification

Common Name

8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one

Description

8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. Thus, 8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-H]-1-benzopyran-2-one is considered to be a flavonoid. 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one has been detected, but not quantified in, fruits. This could make 8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-H]-1-benzopyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one.

Structure

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


  Mrv0541 05061309392D          

 30 33  0  0  0  0            999 V2000
    0.8675    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  2  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 16  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
M  END

HMDB0037241
     RDKit          3D
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-...
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.7332    4.2943    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    3.1571    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.7340   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.9820    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    2.1277    1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.7022    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.3087    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -1.5332   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -1.7452   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -2.9624   -1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -3.2440   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -4.3996   -1.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -2.3575   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.0723   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -0.1231   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.0880    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    0.7748    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977    1.6515   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    1.6283   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.7676   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.7949   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    0.4711    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    1.4105    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -2.3622   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -1.3753   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046   -1.9175    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782   -3.0631   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -2.3688    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -0.8985    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.2820    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    4.9649    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    4.8175    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    3.8189    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    2.9558    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    4.0547   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    4.6622   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    3.0350   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -2.6305   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -0.7850    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601    0.7588    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489    2.3349   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.3175   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.7366   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    1.9605    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -3.1851    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -2.7791   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.0321   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584   -3.0526    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -4.0406    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -2.9755   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -1.5442    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -2.5449    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -3.3301    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258   -0.3224   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  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  2  0
 11 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  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 22  6  1  0
 30  7  1  0
 21  9  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
M  END


  Mrv0541 05061309392D          

 30 33  0  0  0  0            999 V2000
    0.8675    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    2.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    2.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  2  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  2  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 26 20  2  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 16  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037241

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)18-14(13-8-6-5-7-9-13)11-17(25)30-22(18)15-10-16(24(3,4)28)29-23(15)19/h5-9,11-12,16,27-28H,10H2,1-4H3

> <INCHI_KEY>
KYQBNYMPQRSMLV-UHFFFAOYSA-N

> <FORMULA>
C24H24O6

> <MOLECULAR_WEIGHT>
408.4438

> <EXACT_MASS>
408.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67240520112159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylpropanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.313196506999999

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.295915579656526

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.451511279109083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1064568286522514

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
121.47869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylpropanoyl)-4-phenyl-8H,9H-furo[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037241
     RDKit          3D
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-...
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.7332    4.2943    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    3.1571    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.7340   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.9820    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    2.1277    1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.7022    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.3087    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -1.5332   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -1.7452   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -2.9624   -1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -3.2440   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -4.3996   -1.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -2.3575   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.0723   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -0.1231   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.0880    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    0.7748    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977    1.6515   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    1.6283   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.7676   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.7949   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    0.4711    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    1.4105    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -2.3622   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -1.3753   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046   -1.9175    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782   -3.0631   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -2.3688    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -0.8985    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.2820    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    4.9649    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    4.8175    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    3.8189    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    2.9558    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    4.0547   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    4.6622   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    3.0350   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -2.6305   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -0.7850    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601    0.7588    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489    2.3349   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.3175   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.7366   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    1.9605    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -3.1851    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -2.7791   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.0321   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584   -3.0526    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -4.0406    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -2.9755   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -1.5442    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -2.5449    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -3.3301    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258   -0.3224   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  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  2  0
 11 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  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 22  6  1  0
 30  7  1  0
 21  9  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  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       1.619   6.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.731   7.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.791  -1.543   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.671  -2.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.237   6.198   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.698   6.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.048   4.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.970   4.793   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.320   3.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.748  -0.502   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.864   0.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.080   6.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.781   3.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.053   2.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.247   0.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.173   0.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.136  -0.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.514   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.163   3.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.648   4.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.703   3.388   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.786   0.722   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.565   1.983   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.482  -0.731   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.948  -1.848   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.187   4.601   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.431   4.745   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.294   0.578   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.060   1.616   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.597  -0.587   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10   15   16                                                       
CONECT   11   14   17                                                       
CONECT   12    1    2   20                                                  
CONECT   13    8    9   14                                                  
CONECT   14   11   13   18                                                  
CONECT   15   10   22   23                                                  
CONECT   16   10   24   29                                                  
CONECT   17   11   25   30                                                  
CONECT   18   14   21   22                                                  
CONECT   19   20   21   23                                                  
CONECT   20   12   19   26                                                  
CONECT   21   18   19   27                                                  
CONECT   22   15   18   30                                                  
CONECT   23   15   19   29                                                  
CONECT   24    3    4   16   28                                             
CONECT   25   17                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   24                                                            
CONECT   29   16   23                                                       
CONECT   30   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0037241
HETATM    1  C1  UNL     1      -0.733   4.294   1.691  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.039   3.157   0.991  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.426   3.734  -0.358  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.817   1.982   0.827  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.047   2.128   1.142  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.384   0.702   0.339  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.343  -0.309   0.173  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.998  -1.533  -0.313  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.324  -1.745  -0.636  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.586  -2.962  -1.102  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.820  -3.244  -1.431  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.134  -4.400  -1.885  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.859  -2.357  -1.324  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.598  -1.072  -0.836  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.701  -0.123  -0.763  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.547  -0.088   0.319  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.622   0.775   0.386  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.898   1.651  -0.642  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.058   1.628  -1.735  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.983   0.768  -1.806  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.297  -0.795  -0.494  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.963   0.471   0.006  1.00  0.00           C  
HETATM   23  O4  UNL     1       1.867   1.410   0.166  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.227  -2.362  -0.363  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.335  -1.375  -0.213  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.505  -1.917   0.579  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.178  -3.063  -0.119  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.087  -2.369   1.958  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.446  -0.899   0.730  1.00  0.00           O  
HETATM   30  O6  UNL     1      -2.725  -0.282   0.443  1.00  0.00           O  
HETATM   31  H1  UNL     1      -0.007   4.965   2.205  1.00  0.00           H  
HETATM   32  H2  UNL     1      -1.338   4.817   0.928  1.00  0.00           H  
HETATM   33  H3  UNL     1      -1.412   3.819   2.429  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.908   2.956   1.606  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.475   4.055  -0.299  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.166   4.662  -0.514  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.211   3.035  -1.197  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.886  -2.631  -1.611  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.331  -0.785   1.141  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.260   0.759   1.270  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.749   2.335  -0.589  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.276   2.317  -2.543  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.315   0.737  -2.655  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.566   1.960   0.229  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.232  -3.185   0.358  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.277  -2.779  -1.404  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.712  -1.032  -1.196  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.258  -3.053   0.181  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.788  -4.041   0.230  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.144  -2.976  -1.223  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.469  -1.544   2.385  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.000  -2.545   2.558  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.544  -3.330   1.916  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.526  -0.322  -0.061  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    5    6
CONECT    6    7    7   22
CONECT    7    8   30
CONECT    8    9    9   24
CONECT    9   10   21
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   38
CONECT   14   15   21
CONECT   15   16   16   20
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   43
CONECT   21   22   22
CONECT   22   23
CONECT   23   44
CONECT   24   25   45   46
CONECT   25   26   30   47
CONECT   26   27   28   29
CONECT   27   48   49   50
CONECT   28   51   52   53
CONECT   29   54
END

HMDB0037241
     RDKit          3D
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-...
 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.7332    4.2943    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387    3.1571    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    3.7340   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.9820    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    2.1277    1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    0.7022    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.3087    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977   -1.5332   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -1.7452   -0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -2.9624   -1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -3.2440   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -4.3996   -1.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -2.3575   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.0723   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009   -0.1231   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -0.0880    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216    0.7748    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977    1.6515   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    1.6283   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.7676   -1.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.7949   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    0.4711    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    1.4105    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -2.3622   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346   -1.3753   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046   -1.9175    0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782   -3.0631   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -2.3688    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -0.8985    0.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.2820    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    4.9649    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    4.8175    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    3.8189    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    2.9558    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    4.0547   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657    4.6622   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    3.0350   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -2.6305   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -0.7850    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601    0.7588    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489    2.3349   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.3175   -2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.7366   -2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    1.9605    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -3.1851    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -2.7791   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119   -1.0321   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2584   -3.0526    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -4.0406    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -2.9755   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -1.5442    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -2.5449    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -3.3301    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258   -0.3224   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  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  2  0
 11 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  2  0
 14 21  1  0
 21 22  2  0
 22 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  1  0
 22  6  1  0
 30  7  1  0
 21  9  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 13 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₄O₆

Average Molecular Weight

408.4438

Monoisotopic Molecular Weight

408.1572885

IUPAC Name

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylpropanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one

Traditional Name

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylpropanoyl)-4-phenyl-8H,9H-furo[2,3-h]chromen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O

InChI Identifier

InChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)18-14(13-8-6-5-7-9-13)11-17(25)30-22(18)15-10-16(24(3,4)28)29-23(15)19/h5-9,11-12,16,27-28H,10H2,1-4H3

InChI Key

KYQBNYMPQRSMLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
4-phenylcoumarin
Angular furanocoumarin
Furanocoumarin
Coumarin
Benzopyran
1-benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Lactone
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Neoflavonoids (LMPK12100015 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037241)

Cellular substructure

Membrane (HMDB: HMDB0037241)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037241)

Source

Exogenous

Food

Food (HMDB: HMDB0037241)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037241)

Not Available

Nutrient (HMDB: HMDB0037241)

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	0.0091 g/L	ALOGPS
logP	3.74	ALOGPS
logP	4.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.48 m³·mol⁻¹	ChemAxon
Polarizability	43.67 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]+	193.053	31661259
DarkChem	[M-H]-	191.19	31661259
DeepCCS	[M+H]+	202.736	30932474
DeepCCS	[M-H]-	200.341	30932474
DeepCCS	[M-2H]-	233.428	30932474
DeepCCS	[M+Na]+	208.687	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	194.7	32859911
AllCCS	[M+NH4]+	199.8	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	203.3	32859911
AllCCS	[M+Na-2H]-	203.3	32859911
AllCCS	[M+HCOO]-	203.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one	CC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O	4256.2	Standard polar	33892256
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one	CC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O	3141.8	Standard non polar	33892256
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one	CC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O	3364.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one,1TMS,isomer #1	CC(C)C(=O)C1=C2OC(C(C)(C)O)CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O[Si](C)(C)C	3324.8	Semi standard non polar	33892256
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one,1TMS,isomer #2	CC(C)C(=O)C1=C2OC(C(C)(C)O[Si](C)(C)C)CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O	3307.2	Semi standard non polar	33892256
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one,2TMS,isomer #1	CC(C)C(=O)C1=C2OC(C(C)(C)O[Si](C)(C)C)CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O[Si](C)(C)C	3368.8	Semi standard non polar	33892256
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one,1TBDMS,isomer #1	CC(C)C(=O)C1=C2OC(C(C)(C)O)CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O[Si](C)(C)C(C)(C)C	3544.0	Semi standard non polar	33892256
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one,1TBDMS,isomer #2	CC(C)C(=O)C1=C2OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O	3545.6	Semi standard non polar	33892256
8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one,2TBDMS,isomer #1	CC(C)C(=O)C1=C2OC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O[Si](C)(C)C(C)(C)C	3781.2	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 - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-6309000000-bb59ca04dc2c9ff19013	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one GC-MS (2 TMS) - 70eV, Positive	splash10-0f8i-7900430000-fea7369912feebf3501f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-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 - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Positive-QTOF	splash10-0a4l-1009400000-61b232720652925a0073	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Positive-QTOF	splash10-00dl-4009100000-a59e15a6e67f8749a839	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Positive-QTOF	splash10-000f-6149000000-9fca8566f0e5c7cc197c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Negative-QTOF	splash10-0a4i-0004900000-fa82e07f64dd9aab16a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Negative-QTOF	splash10-00kr-2029100000-f4f2610dec8ece413397	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Negative-QTOF	splash10-0600-3149000000-ab831356d45abaa7305a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Positive-QTOF	splash10-0a4i-0002900000-548012795dd20021088d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Positive-QTOF	splash10-0a4i-0005900000-35f47f1a03f4ebd1efff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Positive-QTOF	splash10-0006-2089000000-1da49608ac0020355119	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 10V, Negative-QTOF	splash10-0a4i-0000900000-2bd9392caceda65fca7d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 20V, Negative-QTOF	splash10-0a4i-0006900000-5ea1c2459a1e194b020e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one 40V, Negative-QTOF	splash10-0ar0-3097000000-ae15a4c730e322a3e4be	2021-09-25	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

FDB016252

KNApSAcK ID

Not Available

Chemspider ID

24843123

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257538

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 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one (HMDB0037241)

MOL for HMDB0037241 (8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one)

3D MOL for HMDB0037241 (8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one)

3D SDF for HMDB0037241 (8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one)

3D-SDF for HMDB0037241 (8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one)

PDB for HMDB0037241 (8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one)

3D PDB for HMDB0037241 (8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one)

SMILES for HMDB0037241 (8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one)

INCHI for HMDB0037241 (8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one)

Structure for HMDB0037241 (8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one)

3D Structure for HMDB0037241 (8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra