Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:31:23 UTC

Update Date

2022-03-07 02:56:25 UTC

HMDB ID

HMDB0039969

Secondary Accession Numbers

HMDB39969

Metabolite Identification

Common Name

Gnemonol A

Description

Gnemonol A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Gnemonol A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, gnemonol a has been detected, but not quantified in, green vegetables. This could make gnemonol a a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241211002D          

 52 60  0  0  0  0            999 V2000
   -1.2250    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    2.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -2.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115    0.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    1.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    1.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -3.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    3.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 40  2  0  0  0  0
 33 44  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 50  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 49  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 51  1  0  0  0  0
 43 44  2  0  0  0  0
M  END

HMDB0039969
     RDKit          3D
Gnemonol A
 84 92  0  0  0  0  0  0  0  0999 V2000
    8.9303    0.8326   -0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754    0.5411   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -0.6498   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -0.9341   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -0.0627   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -0.3656   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -1.7459   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -1.8856   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -2.9469   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -2.8336   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -1.5930   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.5566    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -0.6414   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.2735   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.2477    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -0.7044    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.6743    2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -1.6395    3.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    0.3014    3.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    1.2646    3.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    2.2931    4.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    1.2274    2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    0.8328    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    1.2031   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    2.6551   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    3.1942   -2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    4.5550   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    5.4221   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    6.7853   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    4.8848    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    3.5367    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    3.0248    1.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    0.7353   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    1.6989   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    3.0049   -1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    1.4176   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    0.1577   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525   -0.1312    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -0.8146    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -0.5734   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -1.7781    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -2.8390   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8072   -3.5694   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465   -3.3719   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311   -4.0507   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240   -4.9522   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4392   -5.6303   -0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -5.1775    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -4.4830    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -3.7231   -0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    1.1191   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    1.4093   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460    0.5142    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351   -1.3603   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -1.8814   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -0.1411   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -3.9196   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    1.3029   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -1.5065    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.4624    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.3415    4.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    3.1456    4.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.9972    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.5523    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.7743    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.6901   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    2.5559   -3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    5.0112   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    7.4327   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    5.5775    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    3.6566    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703    3.6700   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8227    2.1596   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1065    0.0218    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -1.7805    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -2.1469    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -2.4044   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -2.6676   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6581   -3.8813   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2457   -5.1936   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924   -5.8943    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -4.6599    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    1.8534   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    2.3525    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 42 50  1  0
  5 51  1  0
 51 52  2  0
 52  2  1  0
 14  6  1  0
 22 15  1  0
 31 25  1  0
 40 33  1  0
 49 43  1  0
 13  8  1  0
 50 10  1  0
 41 11  1  0
  1 53  1  0
  3 54  1  0
  4 55  1  0
  6 56  1  0
  9 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 32 71  1  0
 35 72  1  0
 36 73  1  0
 38 74  1  0
 39 75  1  0
 41 76  1  0
 42 77  1  0
 44 78  1  0
 45 79  1  0
 47 80  1  0
 48 81  1  0
 49 82  1  0
 51 83  1  0
 52 84  1  0
M  END


  Mrv0541 02241211002D          

 52 60  0  0  0  0            999 V2000
   -1.2250    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2643   -2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958   -1.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245    0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    0.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    2.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -2.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145   -3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115    0.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    1.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    2.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    1.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -3.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    3.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 40  2  0  0  0  0
 33 44  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 50  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 49  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 51  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039969

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=C2C1C1=C(C(C3)C2=CC=C(O)C=C2O)C(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O10/c43-22-5-1-19(2-6-22)41-36(21-11-25(46)13-26(47)12-21)38-31-17-29(28-10-9-24(45)15-32(28)49)37-30(14-27(48)16-33(37)50)40-39(31)35(18-34(38)51-41)52-42(40)20-3-7-23(44)8-4-20/h1-16,18,29,36,40-50H,17H2

> <INCHI_KEY>
UEEKKINQMNKIGR-UHFFFAOYSA-N

> <FORMULA>
C42H32O10

> <MOLECULAR_WEIGHT>
696.6975

> <EXACT_MASS>
696.199547244

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.61086429382915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.0²,⁶.0⁸,²⁰.0¹²,¹⁷]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-diol

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
7.859131641666667

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.081368005431315

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.68018629243948

> <JCHEM_PKA_STRONGEST_BASIC>
-5.446810371871401

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
192.07340000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.0²,⁶.0⁸,²⁰.0¹²,¹⁷]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039969
     RDKit          3D
Gnemonol A
 84 92  0  0  0  0  0  0  0  0999 V2000
    8.9303    0.8326   -0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754    0.5411   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -0.6498   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -0.9341   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -0.0627   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -0.3656   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -1.7459   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -1.8856   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -2.9469   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -2.8336   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -1.5930   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.5566    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -0.6414   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.2735   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.2477    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -0.7044    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.6743    2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -1.6395    3.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    0.3014    3.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    1.2646    3.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    2.2931    4.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    1.2274    2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    0.8328    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    1.2031   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    2.6551   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    3.1942   -2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    4.5550   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    5.4221   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    6.7853   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    4.8848    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    3.5367    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    3.0248    1.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    0.7353   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    1.6989   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    3.0049   -1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    1.4176   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    0.1577   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525   -0.1312    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -0.8146    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -0.5734   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -1.7781    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -2.8390   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8072   -3.5694   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465   -3.3719   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311   -4.0507   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240   -4.9522   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4392   -5.6303   -0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -5.1775    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -4.4830    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -3.7231   -0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    1.1191   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    1.4093   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460    0.5142    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351   -1.3603   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -1.8814   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -0.1411   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -3.9196   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    1.3029   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -1.5065    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.4624    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.3415    4.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    3.1456    4.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.9972    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.5523    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.7743    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.6901   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    2.5559   -3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    5.0112   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    7.4327   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    5.5775    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    3.6566    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703    3.6700   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8227    2.1596   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1065    0.0218    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -1.7805    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -2.1469    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -2.4044   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -2.6676   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6581   -3.8813   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2457   -5.1936   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924   -5.8943    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -4.6599    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    1.8534   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    2.3525    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 42 50  1  0
  5 51  1  0
 51 52  2  0
 52  2  1  0
 14  6  1  0
 22 15  1  0
 31 25  1  0
 40 33  1  0
 49 43  1  0
 13  8  1  0
 50 10  1  0
 41 11  1  0
  1 53  1  0
  3 54  1  0
  4 55  1  0
  6 56  1  0
  9 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 32 71  1  0
 35 72  1  0
 36 73  1  0
 38 74  1  0
 39 75  1  0
 41 76  1  0
 42 77  1  0
 44 78  1  0
 45 79  1  0
 47 80  1  0
 48 81  1  0
 49 82  1  0
 51 83  1  0
 52 84  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      -2.287   0.893   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.287  -0.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.082  -1.610   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.419  -1.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.087   0.117   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.419   1.504   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.082   1.846   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.537  -3.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.493  -4.210   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.007  -3.873   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.464  -2.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.574  -1.499   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.165  -2.987   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.018  -0.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.380   2.709   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.308   3.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.739   3.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.944   2.971   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.718   1.448   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.272   0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.719   1.103   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.911   0.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.656  -1.404   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.213  -1.946   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.906   2.475   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.869   3.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.304   5.117   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.775   5.346   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.809   4.135   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.258  -4.762   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.489  -3.873   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.996  -2.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.956  -4.343   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.895  -1.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.426  -1.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.328  -0.068   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.696   1.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.165   1.486   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.265   0.235   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.283  -5.849   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.747  -6.322   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.888  -5.291   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.564  -3.788   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.099  -3.318   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.355   0.659   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.378   3.537   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.100   4.325   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.265   6.322   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.563   2.971   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.862  -0.225   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.355  -5.764   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.411   5.625   0.000  0.00  0.00           O+0
CONECT    1    2    7   19                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    1    6   16                                                  
CONECT    8    3    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11    4   10   32                                                  
CONECT   12    2   13   14                                                  
CONECT   13    8   12                                                       
CONECT   14   12   20   24                                                  
CONECT   15    6   25   29                                                  
CONECT   16    7   17   47                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19    1   18                                                       
CONECT   20   14   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   14   23                                                       
CONECT   25   15   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   48                                                  
CONECT   28   27   29                                                       
CONECT   29   15   28   52                                                  
CONECT   30   10   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   11   31   34                                                  
CONECT   33   31   40   44                                                  
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   50                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   49                                                  
CONECT   39   34   38                                                       
CONECT   40   33   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   33   43                                                       
CONECT   45   22                                                            
CONECT   46   18                                                            
CONECT   47   16                                                            
CONECT   48   27                                                            
CONECT   49   38                                                            
CONECT   50   36                                                            
CONECT   51   42                                                            
CONECT   52   29                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  120    0
END

COMPND    HMDB0039969
HETATM    1  O1  UNL     1       8.930   0.833  -0.431  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.575   0.541  -0.594  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.178  -0.650  -1.187  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.862  -0.934  -1.346  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.886  -0.063  -0.929  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.479  -0.366  -1.118  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.224  -1.746  -0.856  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.854  -1.886  -0.641  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.995  -2.947  -0.774  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.371  -2.834  -0.497  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.838  -1.593  -0.074  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.043  -0.557   0.046  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.371  -0.641  -0.214  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.526   0.273  -0.138  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.107   0.248   1.220  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.990  -0.704   1.655  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.501  -0.674   2.961  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.395  -1.639   3.396  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.147   0.301   3.865  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.260   1.265   3.440  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.853   2.293   4.312  1.00  0.00           O  
HETATM   22  C18 UNL     1       2.764   1.227   2.156  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.409   0.833   0.400  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.397   1.203  -0.705  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.241   2.655  -0.909  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.068   3.194  -2.193  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.896   4.555  -2.300  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.882   5.422  -1.238  1.00  0.00           C  
HETATM   29  O5  UNL     1      -0.702   6.785  -1.442  1.00  0.00           O  
HETATM   30  C25 UNL     1      -1.053   4.885   0.018  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.228   3.537   0.178  1.00  0.00           C  
HETATM   32  O6  UNL     1      -1.397   3.025   1.447  1.00  0.00           O  
HETATM   33  C27 UNL     1      -2.737   0.735  -0.472  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.695   1.699  -0.653  1.00  0.00           C  
HETATM   35  O7  UNL     1      -3.460   3.005  -1.046  1.00  0.00           O  
HETATM   36  C29 UNL     1      -5.053   1.418  -0.439  1.00  0.00           C  
HETATM   37  C30 UNL     1      -5.408   0.158  -0.044  1.00  0.00           C  
HETATM   38  O8  UNL     1      -6.753  -0.131   0.172  1.00  0.00           O  
HETATM   39  C31 UNL     1      -4.418  -0.815   0.135  1.00  0.00           C  
HETATM   40  C32 UNL     1      -3.080  -0.573  -0.068  1.00  0.00           C  
HETATM   41  C33 UNL     1      -2.302  -1.778   0.166  1.00  0.00           C  
HETATM   42  C34 UNL     1      -2.570  -2.839  -0.854  1.00  0.00           C  
HETATM   43  C35 UNL     1      -3.807  -3.569  -0.825  1.00  0.00           C  
HETATM   44  C36 UNL     1      -4.747  -3.372  -1.844  1.00  0.00           C  
HETATM   45  C37 UNL     1      -5.931  -4.051  -1.879  1.00  0.00           C  
HETATM   46  C38 UNL     1      -6.224  -4.952  -0.899  1.00  0.00           C  
HETATM   47  O9  UNL     1      -7.439  -5.630  -0.960  1.00  0.00           O  
HETATM   48  C39 UNL     1      -5.315  -5.177   0.133  1.00  0.00           C  
HETATM   49  C40 UNL     1      -4.130  -4.483   0.147  1.00  0.00           C  
HETATM   50  O10 UNL     1      -1.442  -3.723  -0.549  1.00  0.00           O  
HETATM   51  C41 UNL     1       5.253   1.119  -0.341  1.00  0.00           C  
HETATM   52  C42 UNL     1       6.589   1.409  -0.179  1.00  0.00           C  
HETATM   53  H1  UNL     1       9.346   0.514   0.451  1.00  0.00           H  
HETATM   54  H2  UNL     1       7.935  -1.360  -1.527  1.00  0.00           H  
HETATM   55  H3  UNL     1       5.572  -1.881  -1.818  1.00  0.00           H  
HETATM   56  H4  UNL     1       3.110  -0.141  -2.146  1.00  0.00           H  
HETATM   57  H5  UNL     1       1.365  -3.920  -1.106  1.00  0.00           H  
HETATM   58  H6  UNL     1       2.278   1.303  -0.472  1.00  0.00           H  
HETATM   59  H7  UNL     1       4.323  -1.507   1.007  1.00  0.00           H  
HETATM   60  H8  UNL     1       6.381  -1.462   3.266  1.00  0.00           H  
HETATM   61  H9  UNL     1       4.525   0.341   4.866  1.00  0.00           H  
HETATM   62  H10 UNL     1       3.393   3.146   4.330  1.00  0.00           H  
HETATM   63  H11 UNL     1       2.069   1.997   1.809  1.00  0.00           H  
HETATM   64  H12 UNL     1       0.395   1.552   0.341  1.00  0.00           H  
HETATM   65  H13 UNL     1      -0.849   0.774   1.392  1.00  0.00           H  
HETATM   66  H14 UNL     1      -1.016   0.690  -1.638  1.00  0.00           H  
HETATM   67  H15 UNL     1      -1.073   2.556  -3.043  1.00  0.00           H  
HETATM   68  H16 UNL     1      -0.757   5.011  -3.294  1.00  0.00           H  
HETATM   69  H17 UNL     1      -0.690   7.433  -0.668  1.00  0.00           H  
HETATM   70  H18 UNL     1      -1.042   5.578   0.875  1.00  0.00           H  
HETATM   71  H19 UNL     1      -1.387   3.657   2.233  1.00  0.00           H  
HETATM   72  H20 UNL     1      -4.170   3.670  -1.220  1.00  0.00           H  
HETATM   73  H21 UNL     1      -5.823   2.160  -0.576  1.00  0.00           H  
HETATM   74  H22 UNL     1      -7.106   0.022   1.107  1.00  0.00           H  
HETATM   75  H23 UNL     1      -4.773  -1.781   0.480  1.00  0.00           H  
HETATM   76  H24 UNL     1      -2.402  -2.147   1.209  1.00  0.00           H  
HETATM   77  H25 UNL     1      -2.366  -2.404  -1.860  1.00  0.00           H  
HETATM   78  H26 UNL     1      -4.519  -2.668  -2.609  1.00  0.00           H  
HETATM   79  H27 UNL     1      -6.658  -3.881  -2.690  1.00  0.00           H  
HETATM   80  H28 UNL     1      -8.246  -5.194  -0.487  1.00  0.00           H  
HETATM   81  H29 UNL     1      -5.592  -5.894   0.877  1.00  0.00           H  
HETATM   82  H30 UNL     1      -3.434  -4.660   0.944  1.00  0.00           H  
HETATM   83  H31 UNL     1       4.517   1.853  -0.000  1.00  0.00           H  
HETATM   84  H32 UNL     1       6.905   2.353   0.291  1.00  0.00           H  
CONECT    1    2   53
CONECT    2    3    3   52
CONECT    3    4   54
CONECT    4    5    5   55
CONECT    5    6   51
CONECT    6    7   14   56
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   57
CONECT   10   11   11   50
CONECT   11   12   41
CONECT   12   13   13   23
CONECT   13   14
CONECT   14   15   58
CONECT   15   16   16   22
CONECT   16   17   59
CONECT   17   18   19   19
CONECT   18   60
CONECT   19   20   61
CONECT   20   21   22   22
CONECT   21   62
CONECT   22   63
CONECT   23   24   64   65
CONECT   24   25   33   66
CONECT   25   26   26   31
CONECT   26   27   67
CONECT   27   28   28   68
CONECT   28   29   30
CONECT   29   69
CONECT   30   31   31   70
CONECT   31   32
CONECT   32   71
CONECT   33   34   34   40
CONECT   34   35   36
CONECT   35   72
CONECT   36   37   37   73
CONECT   37   38   39
CONECT   38   74
CONECT   39   40   40   75
CONECT   40   41
CONECT   41   42   76
CONECT   42   43   50   77
CONECT   43   44   44   49
CONECT   44   45   78
CONECT   45   46   46   79
CONECT   46   47   48
CONECT   47   80
CONECT   48   49   49   81
CONECT   49   82
CONECT   51   52   52   83
CONECT   52   84
END

HMDB0039969
     RDKit          3D
Gnemonol A
 84 92  0  0  0  0  0  0  0  0999 V2000
    8.9303    0.8326   -0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754    0.5411   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -0.6498   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -0.9341   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -0.0627   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -0.3656   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -1.7459   -0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -1.8856   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -2.9469   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -2.8336   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -1.5930   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.5566    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -0.6414   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.2735   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    0.2477    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -0.7044    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.6743    2.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947   -1.6395    3.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    0.3014    3.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    1.2646    3.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    2.2931    4.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    1.2274    2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    0.8328    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    1.2031   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    2.6551   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    3.1942   -2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    4.5550   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    5.4221   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    6.7853   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    4.8848    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    3.5367    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    3.0248    1.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    0.7353   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    1.6989   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    3.0049   -1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    1.4176   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    0.1577   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7525   -0.1312    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -0.8146    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -0.5734   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -1.7781    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -2.8390   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8072   -3.5694   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465   -3.3719   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311   -4.0507   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240   -4.9522   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4392   -5.6303   -0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152   -5.1775    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -4.4830    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -3.7231   -0.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    1.1191   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    1.4093   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460    0.5142    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351   -1.3603   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -1.8814   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -0.1411   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -3.9196   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    1.3029   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -1.5065    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.4624    3.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.3415    4.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    3.1456    4.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686    1.9972    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.5523    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    0.7743    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.6901   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    2.5559   -3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    5.0112   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897    7.4327   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423    5.5775    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    3.6566    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703    3.6700   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8227    2.1596   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1065    0.0218    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -1.7805    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -2.1469    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -2.4044   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -2.6676   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6581   -3.8813   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2457   -5.1936   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924   -5.8943    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -4.6599    0.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    1.8534   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    2.3525    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 42 50  1  0
  5 51  1  0
 51 52  2  0
 52  2  1  0
 14  6  1  0
 22 15  1  0
 31 25  1  0
 40 33  1  0
 49 43  1  0
 13  8  1  0
 50 10  1  0
 41 11  1  0
  1 53  1  0
  3 54  1  0
  4 55  1  0
  6 56  1  0
  9 57  1  0
 14 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 32 71  1  0
 35 72  1  0
 36 73  1  0
 38 74  1  0
 39 75  1  0
 41 76  1  0
 42 77  1  0
 44 78  1  0
 45 79  1  0
 47 80  1  0
 48 81  1  0
 49 82  1  0
 51 83  1  0
 52 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Gnemonol a	MeSH

Chemical Formula

C₄₂H₃₂O₁₀

Average Molecular Weight

696.6975

Monoisotopic Molecular Weight

696.199547244

IUPAC Name

18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.0²,⁶.0⁸,²⁰.0¹²,¹⁷]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-diol

Traditional Name

18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.0²,⁶.0⁸,²⁰.0¹²,¹⁷]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-diol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=C2C1C1=C(C(C3)C2=CC=C(O)C=C2O)C(O)=CC(O)=C1

InChI Identifier

InChI=1S/C42H32O10/c43-22-5-1-19(2-6-22)41-36(21-11-25(46)13-26(47)12-21)38-31-17-29(28-10-9-24(45)15-32(28)49)37-30(14-27(48)16-33(37)50)40-39(31)35(18-34(38)51-41)52-42(40)20-3-7-23(44)8-4-20/h1-16,18,29,36,40-50H,17H2

InChI Key

UEEKKINQMNKIGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039969)

Cellular substructure

Membrane (HMDB: HMDB0039969)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039969)

Source

Exogenous

Food

Food (HMDB: HMDB0039969)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039969)

Not Available

Nutrient (HMDB: HMDB0039969)

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	0.002 g/L	ALOGPS
logP	5.09	ALOGPS
logP	7.86	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	8.68	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	192.07 m³·mol⁻¹	ChemAxon
Polarizability	71.61 Å³	ChemAxon
Number of Rings	9	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]+	259.039	31661259
DarkChem	[M-H]-	250.225	31661259
DeepCCS	[M+H]+	262.177	30932474
DeepCCS	[M-H]-	260.426	30932474
DeepCCS	[M-2H]-	294.46	30932474
DeepCCS	[M+Na]+	268.369	30932474
AllCCS	[M+H]+	261.5	32859911
AllCCS	[M+H-H2O]+	260.8	32859911
AllCCS	[M+NH4]+	262.2	32859911
AllCCS	[M+Na]+	262.4	32859911
AllCCS	[M-H]-	224.8	32859911
AllCCS	[M+Na-2H]-	226.5	32859911
AllCCS	[M+HCOO]-	228.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gnemonol A	OC1=CC=C(C=C1)C1OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=C2C1C1=C(C(C3)C2=CC=C(O)C=C2O)C(O)=CC(O)=C1	10079.5	Standard polar	33892256
Gnemonol A	OC1=CC=C(C=C1)C1OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=C2C1C1=C(C(C3)C2=CC=C(O)C=C2O)C(O)=CC(O)=C1	4478.4	Standard non polar	33892256
Gnemonol A	OC1=CC=C(C=C1)C1OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=C2C1C1=C(C(C3)C2=CC=C(O)C=C2O)C(O)=CC(O)=C1	7501.8	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 - Gnemonol A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gnemonol A GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	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 - Gnemonol A 10V, Positive-QTOF	splash10-0002-0000029000-a50da04359f4b6d8feb0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 20V, Positive-QTOF	splash10-01ba-0310139000-1618653c31cb585c2e60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 40V, Positive-QTOF	splash10-01di-0910614000-1b2dd0399701ba85599b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 10V, Negative-QTOF	splash10-0002-0000009000-7c1ce3d04ca50f5ce7b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 20V, Negative-QTOF	splash10-00kb-0000009000-1cb544c9d247bc210bcc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 40V, Negative-QTOF	splash10-05ox-3300029000-b61c6b18f957e7858825	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 10V, Negative-QTOF	splash10-0002-0000009000-493698be5aaf48ea8af4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 20V, Negative-QTOF	splash10-0002-0000029000-fe7ffdf3342e42814e21	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 40V, Negative-QTOF	splash10-002o-2100059000-453601b728096a63f02c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 10V, Positive-QTOF	splash10-0002-0000009000-ab5fcad2d416d7b4b620	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 20V, Positive-QTOF	splash10-0002-0000009000-18bc0ce276829995e443	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gnemonol A 40V, Positive-QTOF	splash10-0a6u-8700394000-735e219110999030cbe2	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

FDB019636

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73156136

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 Gnemonol A (HMDB0039969)

MOL for HMDB0039969 (Gnemonol A)

3D MOL for HMDB0039969 (Gnemonol A)

3D SDF for HMDB0039969 (Gnemonol A)

3D-SDF for HMDB0039969 (Gnemonol A)

PDB for HMDB0039969 (Gnemonol A)

3D PDB for HMDB0039969 (Gnemonol A)

SMILES for HMDB0039969 (Gnemonol A)

INCHI for HMDB0039969 (Gnemonol A)

Structure for HMDB0039969 (Gnemonol A)

3D Structure for HMDB0039969 (Gnemonol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra