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

2012-09-11 17:47:03 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031991

Secondary Accession Numbers

HMDB31991

Metabolite Identification

Common Name

Negletein 6-[rhamnosyl-(1->2)-fucoside]

Description

Negletein 6-[rhamnosyl-(1->2)-fucoside], also known as 5,6,7-trihydroxyflavone, belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on Negletein 6-[rhamnosyl-(1->2)-fucoside].

Structure

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

  Mrv0541 05061306172D          

 41 45  0  0  0  0            999 V2000
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 14  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36  3  1  0  0  0  0
 36 17  1  0  0  0  0
 37 11  1  0  0  0  0
 37 27  1  0  0  0  0
 38 12  1  0  0  0  0
 38 28  1  0  0  0  0
 39 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 25  1  0  0  0  0
 40 28  1  0  0  0  0
 41 26  1  0  0  0  0
 41 27  1  0  0  0  0
M  END

HMDB0031991
     RDKit          3D
Negletein 6-[rhamnosyl-(1->2)-fucoside]
 73 77  0  0  0  0  0  0  0  0999 V2000
    3.0458   -3.4299    2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -2.5854    2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -1.3995    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.1215    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.0280   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.2972   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    1.3609   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    1.5883   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866    0.6227   -1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    0.7807   -2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060    1.8683   -3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    2.8144   -3.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703    2.6697   -2.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    2.2457   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.0186   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    2.8614   -1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    0.8857   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    0.6072    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    1.4256    0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -0.5713    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -0.8943    1.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -1.6601    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -2.8854    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -2.8868    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -3.8699    4.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -1.5574    3.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -1.6558    4.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -0.4648    2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.6264    2.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -1.0350    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    0.0015    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.1887   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785    0.6234   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    1.8966   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    2.4261   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    1.9457   -2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891    2.1479   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672    0.7439   -2.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    1.1795   -3.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.1987   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -1.4971   -2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -3.9531    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.9203    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -4.2350    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.7844    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -0.2454   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    0.0249   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489    1.9867   -3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785    3.6954   -4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    3.4418   -3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    3.1488   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    2.2522    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.8812    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -3.2368    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -4.5351    3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -4.5126    4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -3.2982    4.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -1.2470    4.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.7937    5.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.0541    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    1.1370    3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -1.8898    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -1.2279   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    2.6161   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    2.0847   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    2.2654    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    3.5512   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    2.8675   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950    2.0339   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    0.1960   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    0.4411   -4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    0.0439   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -1.7356   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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
  7 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 20  3  1  0
 30 22  1  0
 40 32  1  0
 17  5  2  0
 13  8  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 19 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 32 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
M  END

  Mrv0541 05061306172D          

 41 45  0  0  0  0            999 V2000
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 14  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36  3  1  0  0  0  0
 36 17  1  0  0  0  0
 37 11  1  0  0  0  0
 37 27  1  0  0  0  0
 38 12  1  0  0  0  0
 38 28  1  0  0  0  0
 39 15  1  0  0  0  0
 39 16  1  0  0  0  0
 40 25  1  0  0  0  0
 40 28  1  0  0  0  0
 41 26  1  0  0  0  0
 41 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031991

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O13/c1-11-19(30)22(33)24(35)27(37-11)41-26-23(34)20(31)12(2)38-28(26)40-25-17(36-3)10-16-18(21(25)32)14(29)9-15(39-16)13-7-5-4-6-8-13/h4-12,19-20,22-24,26-28,30-35H,1-3H3

> <INCHI_KEY>
HKKXKZVCSZYRHK-UHFFFAOYSA-N

> <FORMULA>
C28H32O13

> <MOLECULAR_WEIGHT>
576.5459

> <EXACT_MASS>
576.18429111

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
57.83658736450428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.9074993840000007

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.110886297148243

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.996424752688975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
138.86649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-7-methoxy-2-phenylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031991
     RDKit          3D
Negletein 6-[rhamnosyl-(1->2)-fucoside]
 73 77  0  0  0  0  0  0  0  0999 V2000
    3.0458   -3.4299    2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -2.5854    2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -1.3995    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.1215    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.0280   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.2972   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    1.3609   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    1.5883   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866    0.6227   -1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    0.7807   -2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060    1.8683   -3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    2.8144   -3.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703    2.6697   -2.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    2.2457   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.0186   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    2.8614   -1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    0.8857   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    0.6072    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    1.4256    0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -0.5713    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -0.8943    1.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -1.6601    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -2.8854    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -2.8868    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -3.8699    4.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -1.5574    3.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -1.6558    4.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -0.4648    2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.6264    2.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -1.0350    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    0.0015    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.1887   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785    0.6234   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    1.8966   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    2.4261   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    1.9457   -2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891    2.1479   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672    0.7439   -2.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    1.1795   -3.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.1987   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -1.4971   -2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -3.9531    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.9203    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -4.2350    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.7844    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -0.2454   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    0.0249   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489    1.9867   -3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785    3.6954   -4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    3.4418   -3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    3.1488   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    2.2522    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.8812    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -3.2368    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -4.5351    3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -4.5126    4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -3.2982    4.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -1.2470    4.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.7937    5.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.0541    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    1.1370    3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -1.8898    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -1.2279   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    2.6161   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    2.0847   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    2.2654    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    3.5512   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    2.8675   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950    2.0339   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    0.1960   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    0.4411   -4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    0.0439   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -1.7356   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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
  7 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 20  3  1  0
 30 22  1  0
 40 32  1  0
 17  5  2  0
 13  8  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 19 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 32 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   36                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   14   15                                                       
CONECT   10   16   17                                                       
CONECT   11    1   19   37                                                  
CONECT   12    2   20   38                                                  
CONECT   13    7    8   15                                                  
CONECT   14    9   18   29                                                  
CONECT   15    9   13   39                                                  
CONECT   16   10   18   39                                                  
CONECT   17   10   25   36                                                  
CONECT   18   14   16   21                                                  
CONECT   19   11   22   30                                                  
CONECT   20   12   23   31                                                  
CONECT   21   18   25   32                                                  
CONECT   22   19   24   33                                                  
CONECT   23   20   26   34                                                  
CONECT   24   22   27   35                                                  
CONECT   25   17   21   40                                                  
CONECT   26   23   28   41                                                  
CONECT   27   24   37   41                                                  
CONECT   28   26   38   40                                                  
CONECT   29   14                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36    3   17                                                       
CONECT   37   11   27                                                       
CONECT   38   12   28                                                       
CONECT   39   15   16                                                       
CONECT   40   25   28                                                       
CONECT   41   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0031991
HETATM    1  C1  UNL     1       3.046  -3.430   2.081  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.919  -2.585   2.049  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.990  -1.399   1.304  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.154  -1.121   0.643  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.272   0.028  -0.100  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.405   0.297  -0.744  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.604   1.361  -1.470  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.881   1.588  -2.149  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.887   0.623  -1.998  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.108   0.781  -2.614  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.406   1.868  -3.395  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.421   2.814  -3.543  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.170   2.670  -2.922  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.568   2.246  -1.563  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.346   2.019  -0.907  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.446   2.861  -1.033  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.171   0.886  -0.150  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.996   0.607   0.516  1.00  0.00           C  
HETATM   19  O4  UNL     1      -0.081   1.426   0.481  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.889  -0.571   1.272  1.00  0.00           C  
HETATM   21  O5  UNL     1      -0.288  -0.894   1.965  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.294  -1.660   1.327  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.326  -2.885   2.036  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.178  -2.887   3.102  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.650  -3.870   4.126  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.341  -1.557   3.772  1.00  0.00           C  
HETATM   27  O7  UNL     1      -3.334  -1.656   4.745  1.00  0.00           O  
HETATM   28  C21 UNL     1      -2.754  -0.465   2.826  1.00  0.00           C  
HETATM   29  O8  UNL     1      -1.878   0.626   2.869  1.00  0.00           O  
HETATM   30  C22 UNL     1      -2.673  -1.035   1.425  1.00  0.00           C  
HETATM   31  O9  UNL     1      -2.871   0.001   0.548  1.00  0.00           O  
HETATM   32  C23 UNL     1      -3.869  -0.189  -0.383  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.979   0.623  -0.155  1.00  0.00           O  
HETATM   34  C24 UNL     1      -4.670   1.897  -0.547  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.349   2.426  -0.108  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.742   1.946  -2.052  1.00  0.00           C  
HETATM   37  O11 UNL     1      -6.089   2.148  -2.414  1.00  0.00           O  
HETATM   38  C27 UNL     1      -4.167   0.744  -2.716  1.00  0.00           C  
HETATM   39  O12 UNL     1      -3.321   1.179  -3.763  1.00  0.00           O  
HETATM   40  C28 UNL     1      -3.445  -0.199  -1.795  1.00  0.00           C  
HETATM   41  O13 UNL     1      -3.538  -1.497  -2.320  1.00  0.00           O  
HETATM   42  H1  UNL     1       3.226  -3.953   1.126  1.00  0.00           H  
HETATM   43  H2  UNL     1       3.976  -2.920   2.370  1.00  0.00           H  
HETATM   44  H3  UNL     1       2.887  -4.235   2.839  1.00  0.00           H  
HETATM   45  H4  UNL     1       4.007  -1.784   0.680  1.00  0.00           H  
HETATM   46  H5  UNL     1       6.662  -0.245  -1.381  1.00  0.00           H  
HETATM   47  H6  UNL     1       8.867   0.025  -2.483  1.00  0.00           H  
HETATM   48  H7  UNL     1       9.349   1.987  -3.868  1.00  0.00           H  
HETATM   49  H8  UNL     1       7.579   3.695  -4.140  1.00  0.00           H  
HETATM   50  H9  UNL     1       5.412   3.442  -3.063  1.00  0.00           H  
HETATM   51  H10 UNL     1       3.678   3.149  -2.154  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.233   2.252   0.051  1.00  0.00           H  
HETATM   53  H12 UNL     1      -1.015  -1.881   0.273  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.205  -3.237   2.831  1.00  0.00           H  
HETATM   55  H14 UNL     1      -0.865  -4.535   3.665  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.465  -4.513   4.532  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.118  -3.298   4.900  1.00  0.00           H  
HETATM   58  H17 UNL     1      -1.411  -1.247   4.331  1.00  0.00           H  
HETATM   59  H18 UNL     1      -3.294  -0.794   5.253  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.756  -0.054   3.057  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.987   1.137   3.711  1.00  0.00           H  
HETATM   62  H21 UNL     1      -3.365  -1.890   1.265  1.00  0.00           H  
HETATM   63  H22 UNL     1      -4.264  -1.228  -0.142  1.00  0.00           H  
HETATM   64  H23 UNL     1      -5.459   2.616  -0.186  1.00  0.00           H  
HETATM   65  H24 UNL     1      -2.497   2.085  -0.698  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.243   2.265   0.986  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.407   3.551  -0.214  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.209   2.868  -2.369  1.00  0.00           H  
HETATM   69  H28 UNL     1      -6.695   2.034  -1.661  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.988   0.196  -3.223  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.183   0.441  -4.386  1.00  0.00           H  
HETATM   72  H31 UNL     1      -2.346   0.044  -1.937  1.00  0.00           H  
HETATM   73  H32 UNL     1      -4.483  -1.736  -2.300  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   45
CONECT    5    6   17   17
CONECT    6    7
CONECT    7    8   14   14
CONECT    8    9    9   13
CONECT    9   10   46
CONECT   10   11   11   47
CONECT   11   12   48
CONECT   12   13   13   49
CONECT   13   50
CONECT   14   15   51
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   52
CONECT   20   21
CONECT   21   22
CONECT   22   23   30   53
CONECT   23   24
CONECT   24   25   26   54
CONECT   25   55   56   57
CONECT   26   27   28   58
CONECT   27   59
CONECT   28   29   30   60
CONECT   29   61
CONECT   30   31   62
CONECT   31   32
CONECT   32   33   40   63
CONECT   33   34
CONECT   34   35   36   64
CONECT   35   65   66   67
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   40   70
CONECT   39   71
CONECT   40   41   72
CONECT   41   73
END

HMDB0031991
     RDKit          3D
Negletein 6-[rhamnosyl-(1->2)-fucoside]
 73 77  0  0  0  0  0  0  0  0999 V2000
    3.0458   -3.4299    2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -2.5854    2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902   -1.3995    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -1.1215    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.0280   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    0.2972   -0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    1.3609   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    1.5883   -2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866    0.6227   -1.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    0.7807   -2.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060    1.8683   -3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    2.8144   -3.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703    2.6697   -2.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    2.2457   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    2.0186   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    2.8614   -1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    0.8857   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    0.6072    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    1.4256    0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -0.5713    1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -0.8943    1.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -1.6601    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -2.8854    2.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775   -2.8868    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -3.8699    4.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -1.5574    3.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -1.6558    4.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -0.4648    2.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.6264    2.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -1.0350    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    0.0015    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.1887   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785    0.6234   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    1.8966   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    2.4261   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    1.9457   -2.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0891    2.1479   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672    0.7439   -2.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    1.1795   -3.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.1987   -1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -1.4971   -2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -3.9531    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.9203    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -4.2350    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.7844    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -0.2454   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    0.0249   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3489    1.9867   -3.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785    3.6954   -4.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    3.4418   -3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    3.1488   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    2.2522    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.8812    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -3.2368    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -4.5351    3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -4.5126    4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -3.2982    4.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -1.2470    4.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -0.7937    5.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -0.0541    3.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    1.1370    3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -1.8898    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -1.2279   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    2.6161   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971    2.0847   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    2.2654    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    3.5512   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    2.8675   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950    2.0339   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    0.1960   -3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    0.4411   -4.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    0.0439   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -1.7356   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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
  7 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 20  3  1  0
 30 22  1  0
 40 32  1  0
 17  5  2  0
 13  8  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 19 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 32 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6,7-Trihydroxyflavone	HMDB

Chemical Formula

C₂₈H₃₂O₁₃

Average Molecular Weight

576.5459

Monoisotopic Molecular Weight

576.18429111

IUPAC Name

6-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one

Traditional Name

6-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-7-methoxy-2-phenylchromen-4-one

CAS Registry Number

192224-98-9

SMILES

COC1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H32O13/c1-11-19(30)22(33)24(35)27(37-11)41-26-23(34)20(31)12(2)38-28(26)40-25-17(36-3)10-16-18(21(25)32)14(29)9-15(39-16)13-7-5-4-6-8-13/h4-12,19-20,22-24,26-28,30-35H,1-3H3

InChI Key

HKKXKZVCSZYRHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Monocyclic benzene moiety
Benzenoid
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Heteroaromatic compound
Tertiary amine
Oxacycle
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic zwitterion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031991)
Cytoplasm (HMDB: HMDB0031991)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031991)

Source

Endogenous

Endogenous (HMDB: HMDB0031991)

Plant

Plant (HMDB: HMDB0031991)

Exogenous

Food

Food (HMDB: HMDB0031991)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0031991)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238 - 239.3 °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	1.25 g/L	ALOGPS
logP	0.87	ALOGPS
logP	0.91	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.87 m³·mol⁻¹	ChemAxon
Polarizability	57.84 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	229.188	31661259
DarkChem	[M-H]-	226.509	31661259
DeepCCS	[M+H]+	218.633	30932474
DeepCCS	[M-H]-	216.272	30932474
DeepCCS	[M-2H]-	249.513	30932474
DeepCCS	[M+Na]+	224.959	30932474
AllCCS	[M+H]+	231.1	32859911
AllCCS	[M+H-H2O]+	229.7	32859911
AllCCS	[M+NH4]+	232.4	32859911
AllCCS	[M+Na]+	232.7	32859911
AllCCS	[M-H]-	224.7	32859911
AllCCS	[M+Na-2H]-	226.8	32859911
AllCCS	[M+HCOO]-	229.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Negletein 6-[rhamnosyl-(1->2)-fucoside]	COC1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1	5315.6	Standard polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside]	COC1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1	4667.5	Standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside]	COC1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1	5173.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TMS,isomer #1	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4720.1	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TMS,isomer #2	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4723.7	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TMS,isomer #3	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4713.1	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4673.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TMS,isomer #5	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4674.5	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TMS,isomer #6	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4730.9	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4590.7	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #10	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4595.7	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #11	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4584.8	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #12	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4587.0	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #13	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4563.5	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #14	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4588.5	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #15	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4549.4	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #2	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4604.8	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #3	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4612.2	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4566.2	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #5	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4572.8	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #6	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4595.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #7	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4610.2	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #8	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4559.3	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TMS,isomer #9	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4571.1	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4465.3	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #10	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4458.1	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #11	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4488.4	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #12	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4434.9	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #13	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4436.5	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #14	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4443.7	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #15	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4456.2	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #16	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4435.9	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #17	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4473.4	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #18	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4471.0	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #19	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4491.7	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4508.2	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #20	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4454.3	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #3	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4459.8	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #4	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4449.5	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #5	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4493.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #6	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4437.4	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #7	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4454.7	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #8	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4466.9	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],3TMS,isomer #9	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4476.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4398.4	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #10	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4390.9	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #11	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4349.7	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #12	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4345.5	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #13	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4324.2	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #14	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4365.9	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #15	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4383.1	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #2	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4342.4	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #3	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4338.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #4	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4378.9	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #5	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4376.3	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #6	COC1=CC2=C(C(O[Si](C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4349.0	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #7	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4375.1	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #8	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4363.4	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],4TMS,isomer #9	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4345.4	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TBDMS,isomer #1	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4955.2	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TBDMS,isomer #2	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4960.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TBDMS,isomer #3	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4957.7	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TBDMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4925.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TBDMS,isomer #5	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4923.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],1TBDMS,isomer #6	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4949.3	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #1	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	5022.3	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #10	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	5023.1	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #11	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4991.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #12	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4984.2	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #13	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	4990.1	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #14	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4984.1	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #15	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4959.4	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #2	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	5027.4	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #3	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	5033.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #4	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	5016.8	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #5	COC1=CC2=C(C(O)=C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4970.7	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #6	COC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	5022.6	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #7	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)C=C(C1=CC=CC=C1)O2	5029.7	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #8	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)C=C(C1=CC=CC=C1)O2	5011.9	Semi standard non polar	33892256
Negletein 6-[rhamnosyl-(1->2)-fucoside],2TBDMS,isomer #9	COC1=CC2=C(C(O)=C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)C=C(C1=CC=CC=C1)O2	4972.1	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 - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5120490000-c5d365f610fc77fb128f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (1 TMS) - 70eV, Positive	splash10-053r-9301005000-f9e84da75daa78e359ea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS ("Negletein 6-[rhamnosyl-(1->2)-fucoside],1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] GC-MS (TMS_3_2) - 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 - Negletein 6-[rhamnosyl-(1->2)-fucoside] 10V, Positive-QTOF	splash10-000i-0290750000-46b6974fc0a9f4318036	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] 20V, Positive-QTOF	splash10-000i-0190200000-c2399357cedc7bd2d253	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] 40V, Positive-QTOF	splash10-000i-0490000000-0094287c471102cf44c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] 10V, Negative-QTOF	splash10-01u0-4472980000-f0d8b9664bd9c72920c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] 20V, Negative-QTOF	splash10-01q9-2592410000-8a90b703e50265f6d10a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] 40V, Negative-QTOF	splash10-001i-4390000000-b4a15d541da886d6d288	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] 10V, Positive-QTOF	splash10-004i-0000090000-f4c39b17885518f26531	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] 20V, Positive-QTOF	splash10-004i-0000090000-db1c20567f35631f59c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] 40V, Positive-QTOF	splash10-001i-0100090000-9af6a4124deeb671d45f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] 10V, Negative-QTOF	splash10-004i-0000090000-c8a52131ced4f689b424	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Negletein 6-[rhamnosyl-(1->2)-fucoside] 20V, Negative-QTOF	splash10-01u0-0000090000-9d215b6951b999df49d5	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB008684

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C10023

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85202062

PDB ID

Not Available

ChEBI ID

2979

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 Negletein 6-[rhamnosyl-(1->2)-fucoside] (HMDB0031991)

MOL for HMDB0031991 (Negletein 6-[rhamnosyl-(1->2)-fucoside])

3D MOL for HMDB0031991 (Negletein 6-[rhamnosyl-(1->2)-fucoside])

3D SDF for HMDB0031991 (Negletein 6-[rhamnosyl-(1->2)-fucoside])

3D-SDF for HMDB0031991 (Negletein 6-[rhamnosyl-(1->2)-fucoside])

PDB for HMDB0031991 (Negletein 6-[rhamnosyl-(1->2)-fucoside])

3D PDB for HMDB0031991 (Negletein 6-[rhamnosyl-(1->2)-fucoside])

SMILES for HMDB0031991 (Negletein 6-[rhamnosyl-(1->2)-fucoside])

INCHI for HMDB0031991 (Negletein 6-[rhamnosyl-(1->2)-fucoside])

Structure for HMDB0031991 (Negletein 6-[rhamnosyl-(1->2)-fucoside])

3D Structure for HMDB0031991 (Negletein 6-[rhamnosyl-(1->2)-fucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra