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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:42:26 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038392

Secondary Accession Numbers

HMDB38392

Metabolite Identification

Common Name

Dihydromorelloflavone

Description

Dihydromorelloflavone belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Dihydromorelloflavone has been detected, but not quantified in, fruits and herbs and spices. This could make dihydromorelloflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydromorelloflavone.

Structure

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


  Mrv0541 02241210062D          

 41 46  0  0  0  0            999 V2000
   -2.1824   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -1.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8975    0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -1.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 37  2  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 40  1  0  0  0  0
 31 32  2  0  0  0  0
 31 41  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 39  1  0  0  0  0
M  END

HMDB0038392
     RDKit          3D
Dihydromorelloflavone
 63 68  0  0  0  0  0  0  0  0999 V2000
    3.1448   -1.0126   -3.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.2189   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -1.6960   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.1808   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -0.5748    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.3159    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    0.2419    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    0.5391    2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    1.0918    3.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    0.2847    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    0.5696    4.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -0.2616    1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.3694   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -0.5591   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.9935   -2.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.2139   -3.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -1.6494   -4.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -0.9901   -3.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   -0.5530   -2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.3509   -1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -0.3250   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    0.1515    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.6328    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.9043    0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    2.6794    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    4.0299    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    4.4620    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    4.9597    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    4.6060    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720    5.5698    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    3.2498    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    2.3081    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    0.9471    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.0190    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -1.3429    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -1.4793    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -2.7040    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -3.8282    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -5.0871    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -3.6962    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   -2.4672    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -2.8300   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.6039   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -2.1055    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -0.5339   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    0.4188    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    1.2687    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404    0.9724    4.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.4520    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.8380   -5.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -1.1550   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -0.4983   -2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.3150    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    3.9606    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    6.0064    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627    5.8875    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    2.9344    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.2166    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -0.6287    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -2.8170    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -5.1998    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -4.6018   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.4253    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 15  2  1  0
 34 22  1  0
 41 35  1  0
 12  5  1  0
 21 14  1  0
 32 25  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 17 50  1  0
 18 51  1  0
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 22 53  1  0
 27 54  1  0
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 30 56  1  0
 31 57  1  0
 34 58  1  0
 36 59  1  0
 37 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  1  0
M  END


  Mrv0541 02241210062D          

 41 46  0  0  0  0            999 V2000
   -2.1824   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -1.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0999   -3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3848    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    3.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 37  2  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 40  1  0  0  0  0
 31 32  2  0  0  0  0
 31 41  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038392

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1OC2=C(C(O)=CC(O)=C2)C(=O)C1C1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2

> <INCHI_KEY>
IMIXFUXOSFSXPC-UHFFFAOYSA-N

> <FORMULA>
C30H22O11

> <MOLECULAR_WEIGHT>
558.4891

> <EXACT_MASS>
558.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.67297816303785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.070195214

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.139342521437715

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.31206488095129

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8634534928319573

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
143.17200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038392
     RDKit          3D
Dihydromorelloflavone
 63 68  0  0  0  0  0  0  0  0999 V2000
    3.1448   -1.0126   -3.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.2189   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -1.6960   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.1808   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -0.5748    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.3159    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    0.2419    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    0.5391    2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    1.0918    3.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    0.2847    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    0.5696    4.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -0.2616    1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.3694   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -0.5591   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.9935   -2.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.2139   -3.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -1.6494   -4.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -0.9901   -3.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   -0.5530   -2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.3509   -1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -0.3250   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    0.1515    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.6328    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.9043    0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    2.6794    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    4.0299    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    4.4620    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    4.9597    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    4.6060    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720    5.5698    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    3.2498    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    2.3081    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    0.9471    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.0190    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -1.3429    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -1.4793    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -2.7040    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -3.8282    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -5.0871    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -3.6962    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   -2.4672    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -2.8300   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.6039   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -2.1055    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -0.5339   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    0.4188    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    1.2687    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404    0.9724    4.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.4520    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.8380   -5.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -1.1550   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -0.4983   -2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.3150    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    3.9606    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    6.0064    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627    5.8875    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    2.9344    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.2166    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -0.6287    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -2.8170    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -5.1998    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -4.6018   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.4253    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 15  2  1  0
 34 22  1  0
 41 35  1  0
 12  5  1  0
 21 14  1  0
 32 25  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 31 57  1  0
 34 58  1  0
 36 59  1  0
 37 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.074  -1.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.074  -2.925   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.741  -3.695   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.412  -2.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.412  -1.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.741  -0.617   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.077  -3.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.077  -5.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.255  -6.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.585  -5.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.585  -3.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.255  -2.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.409  -0.617   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.744  -1.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.744  -2.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.409  -3.695   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.741   0.923   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.409   0.923   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.078  -3.695   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.920  -6.005   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.085   3.698   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.085   2.157   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.417   1.387   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.747   2.157   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.747   3.698   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.417   4.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.081   1.387   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.081  -0.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.414  -0.923   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.744  -0.153   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.744   1.387   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.414   2.157   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.250   4.465   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.585   3.698   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.585   2.157   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.250   1.387   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.417   6.005   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.250   6.005   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.920   1.387   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.078  -0.923   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.078   2.157   0.000  0.00  0.00           O+0
CONECT    1    2    6   13                                                  
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   36                                                  
CONECT    6    1    5   17                                                  
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12    7   11                                                       
CONECT   13    1   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16    2   15                                                       
CONECT   17    6                                                            
CONECT   18   13                                                            
CONECT   19   15                                                            
CONECT   20   10                                                            
CONECT   21   22   26   33                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   21   25   37                                                  
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   41                                                  
CONECT   32   27   31                                                       
CONECT   33   21   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36    5   22   35                                                  
CONECT   37   26                                                            
CONECT   38   33                                                            
CONECT   39   35                                                            
CONECT   40   30                                                            
CONECT   41   31                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0038392
HETATM    1  O1  UNL     1       3.145  -1.013  -3.955  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.675  -1.219  -2.823  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.485  -1.696  -1.648  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.011  -1.181  -0.357  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.968  -0.575   0.553  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.269  -0.316   0.282  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.142   0.242   1.236  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.664   0.539   2.496  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.515   1.092   3.462  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.343   0.285   2.795  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.839   0.570   4.038  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.509  -0.262   1.840  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.847  -0.369  -0.409  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.840  -0.559  -1.351  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.254  -0.993  -2.591  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.329  -1.214  -3.602  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.795  -1.649  -4.833  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.980  -0.990  -3.336  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.379  -0.553  -2.081  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.720  -0.351  -1.906  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.500  -0.325  -1.058  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.848   0.152   0.266  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.509   1.633   0.331  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.714   1.904   0.346  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.504   2.679   0.370  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.191   4.030   0.441  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.098   4.462   0.476  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.243   4.960   0.475  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.565   4.606   0.442  1.00  0.00           C  
HETATM   30  O9  UNL     1      -4.572   5.570   0.479  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.843   3.250   0.372  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.844   2.308   0.337  1.00  0.00           C  
HETATM   33  O10 UNL     1      -3.130   0.947   0.267  1.00  0.00           O  
HETATM   34  C24 UNL     1      -2.216  -0.019   0.770  1.00  0.00           C  
HETATM   35  C25 UNL     1      -2.817  -1.343   0.690  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.156  -1.479   0.994  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.800  -2.704   0.944  1.00  0.00           C  
HETATM   38  C28 UNL     1      -4.095  -3.828   0.580  1.00  0.00           C  
HETATM   39  O11 UNL     1      -4.692  -5.087   0.512  1.00  0.00           O  
HETATM   40  C29 UNL     1      -2.753  -3.696   0.275  1.00  0.00           C  
HETATM   41  C30 UNL     1      -2.106  -2.467   0.327  1.00  0.00           C  
HETATM   42  H1  UNL     1       3.319  -2.830  -1.690  1.00  0.00           H  
HETATM   43  H2  UNL     1       4.560  -1.604  -1.849  1.00  0.00           H  
HETATM   44  H3  UNL     1       2.621  -2.106   0.225  1.00  0.00           H  
HETATM   45  H4  UNL     1       5.663  -0.534  -0.700  1.00  0.00           H  
HETATM   46  H5  UNL     1       7.166   0.419   0.937  1.00  0.00           H  
HETATM   47  H6  UNL     1       7.474   1.269   3.226  1.00  0.00           H  
HETATM   48  H7  UNL     1       4.440   0.972   4.761  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.478  -0.452   2.101  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.183  -1.838  -5.618  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.715  -1.155  -4.111  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.421  -0.498  -2.609  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.134  -0.315   1.011  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.912   3.961   0.456  1.00  0.00           H  
HETATM   55  H14 UNL     1      -1.928   6.006   0.531  1.00  0.00           H  
HETATM   56  H15 UNL     1      -4.963   5.887   1.378  1.00  0.00           H  
HETATM   57  H16 UNL     1      -4.882   2.934   0.346  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.179   0.217   1.883  1.00  0.00           H  
HETATM   59  H18 UNL     1      -4.760  -0.629   1.287  1.00  0.00           H  
HETATM   60  H19 UNL     1      -5.859  -2.817   1.186  1.00  0.00           H  
HETATM   61  H20 UNL     1      -5.671  -5.200   0.733  1.00  0.00           H  
HETATM   62  H21 UNL     1      -2.220  -4.602  -0.012  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.065  -2.425   0.081  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   42   43
CONECT    4    5   13   44
CONECT    5    6    6   12
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   10
CONECT    9   47
CONECT   10   11   12   12
CONECT   11   48
CONECT   12   49
CONECT   13   14
CONECT   14   15   15   21
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   50
CONECT   18   19   51
CONECT   19   20   21   21
CONECT   20   52
CONECT   21   22
CONECT   22   23   34   53
CONECT   23   24   24   25
CONECT   25   26   26   32
CONECT   26   27   28
CONECT   27   54
CONECT   28   29   29   55
CONECT   29   30   31
CONECT   30   56
CONECT   31   32   32   57
CONECT   32   33
CONECT   33   34
CONECT   34   35   58
CONECT   35   36   36   41
CONECT   36   37   59
CONECT   37   38   38   60
CONECT   38   39   40
CONECT   39   61
CONECT   40   41   41   62
CONECT   41   63
END

HMDB0038392
     RDKit          3D
Dihydromorelloflavone
 63 68  0  0  0  0  0  0  0  0999 V2000
    3.1448   -1.0126   -3.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -1.2189   -2.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849   -1.6960   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.1808   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -0.5748    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.3159    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    0.2419    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    0.5391    2.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    1.0918    3.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    0.2847    2.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    0.5696    4.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088   -0.2616    1.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.3694   -0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -0.5591   -1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.9935   -2.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3290   -1.2139   -3.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -1.6494   -4.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797   -0.9901   -3.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   -0.5530   -2.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.3509   -1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -0.3250   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    0.1515    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.6328    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.9043    0.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    2.6794    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    4.0299    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    4.4620    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    4.9597    0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    4.6060    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5720    5.5698    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    3.2498    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    2.3081    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    0.9471    0.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.0190    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -1.3429    0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -1.4793    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -2.7040    0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -3.8282    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923   -5.0871    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531   -3.6962    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   -2.4672    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -2.8300   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.6039   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -2.1055    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628   -0.5339   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    0.4188    0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    1.2687    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404    0.9724    4.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.4520    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -1.8380   -5.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -1.1550   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210   -0.4983   -2.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -0.3150    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    3.9606    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    6.0064    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627    5.8875    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    2.9344    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.2166    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -0.6287    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -2.8170    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -5.1998    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -4.6018   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.4253    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  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  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 15  2  1  0
 34 22  1  0
 41 35  1  0
 12  5  1  0
 21 14  1  0
 32 25  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 11 48  1  0
 12 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 30 56  1  0
 31 57  1  0
 34 58  1  0
 36 59  1  0
 37 60  1  0
 39 61  1  0
 40 62  1  0
 41 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
GB 2a	HMDB

Chemical Formula

C₃₀H₂₂O₁₁

Average Molecular Weight

558.4891

Monoisotopic Molecular Weight

558.116211546

IUPAC Name

3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=C(C(O)=CC(O)=C2)C(=O)C1C1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2

InChI Key

IMIXFUXOSFSXPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Pyranoisoflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyisoflavonoid
Flavanone
Hydroxyflavonoid
Isoflavanone
Neolignan skeleton
Flavan
Isoflavan
Isoflavonoid skeleton
Isoflavonoid
Stilbene
Chromone
1-benzopyran
Chromane
Benzopyran
Aryl alkyl ketone
Aryl ketone
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038392)

Cellular substructure

Membrane (HMDB: HMDB0038392)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038392)

Source

Exogenous

Food

Food (HMDB: HMDB0038392)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038392)

Not Available

Nutrient (HMDB: HMDB0038392)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	268 - 270 °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	0.015 g/L	ALOGPS
logP	3.9	ALOGPS
logP	5.07	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.17 m³·mol⁻¹	ChemAxon
Polarizability	53.67 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	228.709	31661259
DarkChem	[M-H]-	222.29	31661259
DeepCCS	[M+H]+	219.326	30932474
DeepCCS	[M-H]-	217.431	30932474
DeepCCS	[M-2H]-	250.671	30932474
DeepCCS	[M+Na]+	224.944	30932474
AllCCS	[M+H]+	232.5	32859911
AllCCS	[M+H-H2O]+	230.7	32859911
AllCCS	[M+NH4]+	234.1	32859911
AllCCS	[M+Na]+	234.6	32859911
AllCCS	[M-H]-	223.2	32859911
AllCCS	[M+Na-2H]-	224.1	32859911
AllCCS	[M+HCOO]-	225.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydromorelloflavone	OC1=CC=C(C=C1)C1OC2=C(C(O)=CC(O)=C2)C(=O)C1C1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C(O)=C1	6859.7	Standard polar	33892256
Dihydromorelloflavone	OC1=CC=C(C=C1)C1OC2=C(C(O)=CC(O)=C2)C(=O)C1C1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C(O)=C1	4713.2	Standard non polar	33892256
Dihydromorelloflavone	OC1=CC=C(C=C1)C1OC2=C(C(O)=CC(O)=C2)C(=O)C1C1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C(O)=C1	5668.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydromorelloflavone,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5519.2	Semi standard non polar	33892256
Dihydromorelloflavone,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O)C=C(O)C3=C1OC(C1=CC=C(O)C(O)=C1)CC3=O)C(C1=CC=C(O)C=C1)O2	5482.1	Semi standard non polar	33892256
Dihydromorelloflavone,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5513.2	Semi standard non polar	33892256
Dihydromorelloflavone,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)CC(C3=CC=C(O)C(O)=C3)OC2=C1C1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1	5509.0	Semi standard non polar	33892256
Dihydromorelloflavone,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C(C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5478.1	Semi standard non polar	33892256
Dihydromorelloflavone,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	5547.1	Semi standard non polar	33892256
Dihydromorelloflavone,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	5541.2	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5456.9	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	5567.2	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	5554.1	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5480.1	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5508.0	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5533.6	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5501.6	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5492.2	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	5570.0	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	5552.6	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	5566.8	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5508.8	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	5552.6	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O[Si](C)(C)C	5521.8	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5481.9	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5506.0	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5538.5	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5514.3	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5512.2	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O[Si](C)(C)C)C=C(O)C3=C1OC(C1=CC=C(O)C(O)=C1)CC3=O)C(C1=CC=C(O)C=C1)O2	5534.4	Semi standard non polar	33892256
Dihydromorelloflavone,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O)C=C(O[Si](C)(C)C)C3=C1OC(C1=CC=C(O)C(O)=C1)CC3=O)C(C1=CC=C(O)C=C1)O2	5508.3	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5333.7	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5333.1	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5360.2	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5336.1	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5427.3	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5398.0	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5373.3	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5341.4	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5432.0	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5406.8	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5371.3	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5239.1	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C1OC(C1=CC=C(O)C(O)=C1)CC3=O)C(C1=CC=C(O)C=C1)O2	5433.6	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	5429.9	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	5398.0	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	5486.0	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	5461.5	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)C=C1O[Si](C)(C)C	5453.6	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5292.5	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5338.4	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5305.3	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5395.4	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5326.4	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5352.0	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5339.7	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	5393.9	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	5361.4	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O[Si](C)(C)C	5382.7	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O[Si](C)(C)C	5440.9	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5307.7	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5280.1	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5372.9	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5437.1	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5418.3	Semi standard non polar	33892256
Dihydromorelloflavone,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5389.7	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5095.7	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5126.0	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5197.9	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5188.0	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5162.4	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5245.7	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5216.3	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5236.5	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5166.0	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5138.9	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5172.9	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5190.1	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5236.0	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #21	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5151.1	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5165.6	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5131.9	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #24	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5211.4	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5168.6	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C)=C1	5197.5	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	5198.7	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #28	C[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	5164.0	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)C=C1O[Si](C)(C)C	5214.1	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5160.8	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)C=C1O[Si](C)(C)C	5300.0	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5119.0	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5079.3	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5128.1	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O[Si](C)(C)C)C4=C3OC(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5173.8	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O[Si](C)(C)C	5175.2	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5134.2	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5060.5	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5142.0	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5122.4	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O[Si](C)(C)C)C(O)=C2)CC3=O)C=C1	5151.1	Semi standard non polar	33892256
Dihydromorelloflavone,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C)=C2)CC3=O)C=C1	5120.6	Semi standard non polar	33892256
Dihydromorelloflavone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5793.5	Semi standard non polar	33892256
Dihydromorelloflavone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O)C=C(O)C3=C1OC(C1=CC=C(O)C(O)=C1)CC3=O)C(C1=CC=C(O)C=C1)O2	5760.4	Semi standard non polar	33892256
Dihydromorelloflavone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5778.4	Semi standard non polar	33892256
Dihydromorelloflavone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)CC(C3=CC=C(O)C(O)=C3)OC2=C1C1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1	5792.2	Semi standard non polar	33892256
Dihydromorelloflavone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	5757.2	Semi standard non polar	33892256
Dihydromorelloflavone,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	5831.3	Semi standard non polar	33892256
Dihydromorelloflavone,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	5828.4	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	5982.4	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	6061.8	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	6048.7	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	5976.7	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	6016.1	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	6020.5	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)CC4=O)C(C3=CC=C(O)C=C3)OC2=C1	6002.1	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C2C(=O)C3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C=C2)C2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2	6002.6	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	6043.8	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	6028.8	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O	6065.6	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	6034.1	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C2CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)=CC=C1O	6050.6	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(O)C(C4C(=O)C5=C(O)C=C(O)C=C5OC4C4=CC=C(O)C=C4)=C3O2)C=C1O[Si](C)(C)C(C)(C)C	6033.4	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	6004.5	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C2OC(C2=CC=C(O)C(O)=C2)CC3=O)C=C1	6030.5	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)CC3=O)C=C1	6044.0	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2C2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)CC3=O)C=C1	6030.4	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(C3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)CC4=O)C(C3=CC=C(O)C=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	6019.7	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C3=C1OC(C1=CC=C(O)C(O)=C1)CC3=O)C(C1=CC=C(O)C=C1)O2	6038.6	Semi standard non polar	33892256
Dihydromorelloflavone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C3=C1OC(C1=CC=C(O)C(O)=C1)CC3=O)C(C1=CC=C(O)C=C1)O2	6037.4	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 - Dihydromorelloflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0512090000-70717dcefe6db754bed3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (1 TMS) - 70eV, Positive	splash10-06fr-4512349000-728551886d3a6d93285d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS ("Dihydromorelloflavone,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydromorelloflavone GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Dihydromorelloflavone 10V, Positive-QTOF	splash10-0a4l-0310390000-d56882a403463ad2ece6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 20V, Positive-QTOF	splash10-0zml-0921650000-4e839433b81dfa5aa64e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 40V, Positive-QTOF	splash10-0f89-1910000000-8983c6d32214e1c708b0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 10V, Negative-QTOF	splash10-0a4i-0100090000-6d3fdda653319811a970	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 20V, Negative-QTOF	splash10-059i-0492050000-14678c76a3518c8e161d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 40V, Negative-QTOF	splash10-1009-1980010000-13be19b0fecc6df1a476	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 10V, Negative-QTOF	splash10-0a4i-0000090000-4a4887814b11ac874538	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 20V, Negative-QTOF	splash10-0pb9-0900080000-4e9a780a37e49cb9b1e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 40V, Negative-QTOF	splash10-0a4i-0400900000-6ee38c413b07d2c6af91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 10V, Positive-QTOF	splash10-0a4i-0000090000-3dc9b5cf1559bf9df190	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 20V, Positive-QTOF	splash10-0zgi-0900460000-485f5000bdb0263b71d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydromorelloflavone 40V, Positive-QTOF	splash10-0udi-0900300000-416b2523326f1b179b18	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017743

KNApSAcK ID

Not Available

Chemspider ID

9641917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11467081

PDB ID

Not Available

ChEBI ID

176047

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.. .

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Dihydromorelloflavone → 3-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Dihydromorelloflavone → 6-({8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Dihydromorelloflavone → 6-(4-{8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Dihydromorelloflavone → 6-(5-{8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Dihydromorelloflavone → 6-(4-{3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Dihydromorelloflavone → 6-({3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Dihydromorelloflavone → 6-({3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Dihydromorelloflavone → 6-({8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Dihydromorelloflavone → (5-{8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid	details

Showing metabocard for Dihydromorelloflavone (HMDB0038392)

MOL for HMDB0038392 (Dihydromorelloflavone)

3D MOL for HMDB0038392 (Dihydromorelloflavone)

3D SDF for HMDB0038392 (Dihydromorelloflavone)

3D-SDF for HMDB0038392 (Dihydromorelloflavone)

PDB for HMDB0038392 (Dihydromorelloflavone)

3D PDB for HMDB0038392 (Dihydromorelloflavone)

SMILES for HMDB0038392 (Dihydromorelloflavone)

INCHI for HMDB0038392 (Dihydromorelloflavone)

Structure for HMDB0038392 (Dihydromorelloflavone)

3D Structure for HMDB0038392 (Dihydromorelloflavone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions