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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:31 UTC

Update Date

2022-03-07 02:52:35 UTC

HMDB ID

HMDB0030542

Secondary Accession Numbers

HMDB30542

Metabolite Identification

Common Name

Neohesperidin dihydrochalcone

Description

Neohesperidin dihydrochalcone is found in sweet orange. Intensely sweet, 612 times more sweet than sucrose. Acceptable daily intake: 5 mg/kg (1987). Neohesperidin dihydrochalcone is a permitted in EU at low concs. (=10 ppm) for certain applications, e.g. low-alcohol beer. Generally recognised as safe (GRAS) in the USA. Practical use limited by slow development of taste sensation and peculiar aftertaste Neohesperidin dihydrochalcone, sometimes abbreviated to neohesperidin DC or simply NHDC, is an artificial sweetener derived from citrus. The European Union approved NHDC's use as a sweetener in 1994. It has not been approved as a sweetener in the United States. It is sometimes said that NHDC is considered a Generally Recognized as Safe flavour enhancer by the Flavour and Extract Manufacturers' Association, which is a trade group with no legal standing. NHDC has never appeared on the FDA's GRAS listing

Structure

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

  Mrv0541 05061305202D          

 43 46  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    4.2868    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
    3.5724    1.2375    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
    2.8579    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 10  1  0  0  0  0
 30 14  2  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39  2  1  0  0  0  0
 39 18  1  0  0  0  0
 40 11  1  0  0  0  0
 40 27  1  0  0  0  0
 41 13  1  0  0  0  0
 41 28  1  0  0  0  0
 42 19  1  0  0  0  0
 42 28  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
M  END

HMDB0030542
     RDKit          3D
Neohesperidin dihydrochalcone
 79 82  0  0  0  0  0  0  0  0999 V2000
   10.7893    0.0656    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452   -0.2195   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325    0.5594    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923    1.6363    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    2.4026    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.1225    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    2.9583    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.4306    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    1.0771    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.1350    2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.6858    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    1.6078    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.9662    0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    1.2395    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.1166    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.3913   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.6660   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -1.9670   -1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -2.5947   -2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -3.4013   -3.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -4.3134   -3.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -3.5515   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005   -3.4916   -1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -3.2287    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -3.9196    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   -1.7422    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -0.9517   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    0.0196    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -0.1225    0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038    0.4444   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6162   -0.2883   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    1.8969   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    2.1252   -1.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    2.3793    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595    3.6339   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810    1.3981   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    1.9010    0.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -1.0164    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -0.6685    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.5875    1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    1.0463   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    0.2826   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640   -0.8091   -1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4755   -0.7754    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820    0.0441    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    1.0361    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.8695    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4683    3.2287    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.9068    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    4.0135    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    3.1214    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    2.4058    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    3.6191    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    1.9780   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.4951   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -1.8934   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -3.8724   -3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -2.6835   -4.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -3.8319   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -4.6111   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -3.0218   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453   -3.4624    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -4.5697    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -1.4329    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -0.1048    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    0.3056    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8972   -1.3575   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4368    0.1719   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -0.1453   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3885    2.4960   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    3.0143   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769    2.3737    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471    4.3471    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    1.4573   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    1.8104    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -2.0690    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268   -2.5962    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    0.8160   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987   -1.0596   -1.7868 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 32 33  1  0
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 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
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 42  3  1  0
 39 11  1  0
 26 17  1  0
 36 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
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 31 67  1  0
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 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 38 76  1  0
 40 77  1  0
 41 78  1  0
 43 79  1  0
M  END

  Mrv0541 05061305202D          

 43 46  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    4.2868    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
    3.5724    1.2375    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
    2.8579    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 10  1  0  0  0  0
 30 14  2  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39  2  1  0  0  0  0
 39 18  1  0  0  0  0
 40 11  1  0  0  0  0
 40 27  1  0  0  0  0
 41 13  1  0  0  0  0
 41 28  1  0  0  0  0
 42 19  1  0  0  0  0
 42 28  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030542

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3

> <INCHI_KEY>
ITVGXXMINPYUHD-UHFFFAOYSA-N

> <FORMULA>
C28H36O15

> <MOLECULAR_WEIGHT>
612.5764

> <EXACT_MASS>
612.205420482

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
61.16148707749454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.7458754946666667

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.14291558315798

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.564459518202618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
143.18449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030542
     RDKit          3D
Neohesperidin dihydrochalcone
 79 82  0  0  0  0  0  0  0  0999 V2000
   10.7893    0.0656    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452   -0.2195   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325    0.5594    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923    1.6363    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    2.4026    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.1225    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    2.9583    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.4306    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    1.0771    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.1350    2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.6858    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    1.6078    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.9662    0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    1.2395    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.1166    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.3913   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.6660   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -1.9670   -1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -2.5947   -2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -3.4013   -3.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -4.3134   -3.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -3.5515   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005   -3.4916   -1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -3.2287    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -3.9196    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   -1.7422    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -0.9517   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    0.0196    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -0.1225    0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038    0.4444   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6162   -0.2883   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    1.8969   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    2.1252   -1.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    2.3793    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595    3.6339   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810    1.3981   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    1.9010    0.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -1.0164    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -0.6685    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.5875    1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    1.0463   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    0.2826   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640   -0.8091   -1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4755   -0.7754    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820    0.0441    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    1.0361    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.8695    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4683    3.2287    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.9068    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    4.0135    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    3.1214    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    2.4058    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    3.6191    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    1.9780   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.4951   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -1.8934   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -3.8724   -3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -2.6835   -4.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -3.8319   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -4.6111   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -3.0218   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453   -3.4624    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -4.5697    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -1.4329    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -0.1048    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    0.3056    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8972   -1.3575   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4368    0.1719   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -0.1453   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3885    2.4960   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    3.0143   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769    2.3737    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471    4.3471    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    1.4573   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    1.8104    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -2.0690    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268   -2.5962    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    0.8160   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987   -1.0596   -1.7868 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 39 11  1  0
 26 17  1  0
 36 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
 13 53  1  0
 14 54  1  0
 17 55  1  0
 19 56  1  0
 20 57  1  0
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 28 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 38 76  1  0
 40 77  1  0
 41 78  1  0
 43 79  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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   39                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   14                                                       
CONECT    6    4   18                                                       
CONECT    7   12   15                                                       
CONECT    8   13   16                                                       
CONECT    9   13   17                                                       
CONECT   10   19   29                                                       
CONECT   11    1   21   40                                                  
CONECT   12    3    4    7                                                  
CONECT   13    8    9   41                                                  
CONECT   14    5   20   30                                                  
CONECT   15    7   18   31                                                  
CONECT   16    8   20   32                                                  
CONECT   17    9   20   33                                                  
CONECT   18    6   15   39                                                  
CONECT   19   10   22   42                                                  
CONECT   20   14   16   17                                                  
CONECT   21   11   23   34                                                  
CONECT   22   19   24   35                                                  
CONECT   23   21   25   36                                                  
CONECT   24   22   26   37                                                  
CONECT   25   23   27   38                                                  
CONECT   26   24   28   43                                                  
CONECT   27   25   40   43                                                  
CONECT   28   26   41   42                                                  
CONECT   29   10                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39    2   18                                                       
CONECT   40   11   27                                                       
CONECT   41   13   28                                                       
CONECT   42   19   28                                                       
CONECT   43   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0030542
HETATM    1  C1  UNL     1      10.789   0.066   0.433  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.545  -0.220  -0.161  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.433   0.559   0.111  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.492   1.636   0.966  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.376   2.403   1.226  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.154   2.123   0.641  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.971   2.958   0.934  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.179   2.431   2.111  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.662   1.077   1.904  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.462   0.135   2.307  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.398   0.686   1.319  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.495   1.608   0.859  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.746   2.966   0.921  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.281   1.240   0.304  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.056  -0.117   0.199  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.283  -0.391  -0.365  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.785  -1.666  -0.527  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.077  -1.967  -1.825  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.228  -2.595  -2.137  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.933  -3.401  -3.422  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.900  -4.313  -3.152  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.810  -3.551  -1.165  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.200  -3.492  -1.243  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.448  -3.229   0.274  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.272  -3.920   0.571  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.083  -1.742   0.287  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.018  -0.952  -0.350  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.562   0.020   0.452  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.924  -0.123   0.656  1.00  0.00           O  
HETATM   30  C20 UNL     1      -6.704   0.444  -0.317  1.00  0.00           C  
HETATM   31  C21 UNL     1      -6.616  -0.288  -1.655  1.00  0.00           C  
HETATM   32  C22 UNL     1      -6.491   1.897  -0.574  1.00  0.00           C  
HETATM   33  O11 UNL     1      -6.116   2.125  -1.913  1.00  0.00           O  
HETATM   34  C23 UNL     1      -5.329   2.379   0.266  1.00  0.00           C  
HETATM   35  O12 UNL     1      -4.960   3.634  -0.191  1.00  0.00           O  
HETATM   36  C24 UNL     1      -4.181   1.398  -0.008  1.00  0.00           C  
HETATM   37  O13 UNL     1      -3.067   1.901   0.659  1.00  0.00           O  
HETATM   38  C25 UNL     1       0.851  -1.016   0.660  1.00  0.00           C  
HETATM   39  C26 UNL     1       2.076  -0.669   1.221  1.00  0.00           C  
HETATM   40  O14 UNL     1       2.976  -1.588   1.679  1.00  0.00           O  
HETATM   41  C27 UNL     1       6.078   1.046  -0.219  1.00  0.00           C  
HETATM   42  C28 UNL     1       7.217   0.283  -0.470  1.00  0.00           C  
HETATM   43  O15 UNL     1       7.164  -0.809  -1.334  1.00  0.00           O  
HETATM   44  H1  UNL     1      11.476  -0.775   0.160  1.00  0.00           H  
HETATM   45  H2  UNL     1      10.682   0.044   1.534  1.00  0.00           H  
HETATM   46  H3  UNL     1      11.208   1.036   0.116  1.00  0.00           H  
HETATM   47  H4  UNL     1       9.429   1.870   1.429  1.00  0.00           H  
HETATM   48  H5  UNL     1       7.468   3.229   1.896  1.00  0.00           H  
HETATM   49  H6  UNL     1       4.316   2.907   0.043  1.00  0.00           H  
HETATM   50  H7  UNL     1       5.253   4.014   1.074  1.00  0.00           H  
HETATM   51  H8  UNL     1       3.369   3.121   2.378  1.00  0.00           H  
HETATM   52  H9  UNL     1       4.855   2.406   3.015  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.073   3.619   0.579  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.414   1.978  -0.051  1.00  0.00           H  
HETATM   55  H12 UNL     1      -1.128  -2.495  -0.151  1.00  0.00           H  
HETATM   56  H13 UNL     1      -4.050  -1.893  -2.475  1.00  0.00           H  
HETATM   57  H14 UNL     1      -3.839  -3.872  -3.801  1.00  0.00           H  
HETATM   58  H15 UNL     1      -2.497  -2.683  -4.179  1.00  0.00           H  
HETATM   59  H16 UNL     1      -1.277  -3.832  -2.534  1.00  0.00           H  
HETATM   60  H17 UNL     1      -3.534  -4.611  -1.414  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.599  -3.022  -0.448  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.245  -3.462   0.981  1.00  0.00           H  
HETATM   63  H20 UNL     1      -2.428  -4.570   1.313  1.00  0.00           H  
HETATM   64  H21 UNL     1      -2.918  -1.433   1.347  1.00  0.00           H  
HETATM   65  H22 UNL     1      -4.078  -0.105   1.465  1.00  0.00           H  
HETATM   66  H23 UNL     1      -7.772   0.306   0.005  1.00  0.00           H  
HETATM   67  H24 UNL     1      -6.897  -1.357  -1.571  1.00  0.00           H  
HETATM   68  H25 UNL     1      -7.437   0.172  -2.280  1.00  0.00           H  
HETATM   69  H26 UNL     1      -5.644  -0.145  -2.131  1.00  0.00           H  
HETATM   70  H27 UNL     1      -7.389   2.496  -0.314  1.00  0.00           H  
HETATM   71  H28 UNL     1      -6.397   3.014  -2.213  1.00  0.00           H  
HETATM   72  H29 UNL     1      -5.577   2.374   1.353  1.00  0.00           H  
HETATM   73  H30 UNL     1      -5.047   4.347   0.487  1.00  0.00           H  
HETATM   74  H31 UNL     1      -3.978   1.457  -1.094  1.00  0.00           H  
HETATM   75  H32 UNL     1      -3.173   1.810   1.647  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.626  -2.069   0.596  1.00  0.00           H  
HETATM   77  H34 UNL     1       2.827  -2.596   1.647  1.00  0.00           H  
HETATM   78  H35 UNL     1       5.135   0.816  -0.682  1.00  0.00           H  
HETATM   79  H36 UNL     1       6.299  -1.060  -1.787  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6    6   48
CONECT    6    7   41
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   53
CONECT   14   15   15   54
CONECT   15   16   38
CONECT   16   17
CONECT   17   18   26   55
CONECT   18   19
CONECT   19   20   22   56
CONECT   20   21   57   58
CONECT   21   59
CONECT   22   23   24   60
CONECT   23   61
CONECT   24   25   26   62
CONECT   25   63
CONECT   26   27   64
CONECT   27   28
CONECT   28   29   36   65
CONECT   29   30
CONECT   30   31   32   66
CONECT   31   67   68   69
CONECT   32   33   34   70
CONECT   33   71
CONECT   34   35   36   72
CONECT   35   73
CONECT   36   37   74
CONECT   37   75
CONECT   38   39   39   76
CONECT   39   40
CONECT   40   77
CONECT   41   42   42   78
CONECT   42   43
CONECT   43   79
END

HMDB0030542
     RDKit          3D
Neohesperidin dihydrochalcone
 79 82  0  0  0  0  0  0  0  0999 V2000
   10.7893    0.0656    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452   -0.2195   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325    0.5594    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923    1.6363    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764    2.4026    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.1225    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    2.9583    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.4306    2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    1.0771    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    0.1350    2.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.6858    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    1.6078    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.9662    0.9215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    1.2395    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.1166    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.3913   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.6660   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -1.9670   -1.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -2.5947   -2.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -3.4013   -3.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -4.3134   -3.1524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -3.5515   -1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005   -3.4916   -1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -3.2287    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -3.9196    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830   -1.7422    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -0.9517   -0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5617    0.0196    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9241   -0.1225    0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7038    0.4444   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6162   -0.2883   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    1.8969   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    2.1252   -1.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    2.3793    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595    3.6339   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810    1.3981   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    1.9010    0.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -1.0164    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0760   -0.6685    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756   -1.5875    1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    1.0463   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    0.2826   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640   -0.8091   -1.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4755   -0.7754    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820    0.0441    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2082    1.0361    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.8695    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4683    3.2287    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.9068    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    4.0135    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    3.1214    2.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    2.4058    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    3.6191    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145    1.9780   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.4951   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -1.8934   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389   -3.8724   -3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -2.6835   -4.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -3.8319   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -4.6111   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -3.0218   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453   -3.4624    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -4.5697    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -1.4329    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -0.1048    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7716    0.3056    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8972   -1.3575   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4368    0.1719   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -0.1453   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3885    2.4960   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3970    3.0143   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769    2.3737    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0471    4.3471    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    1.4573   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    1.8104    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -2.0690    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268   -2.5962    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    0.8160   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987   -1.0596   -1.7868 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
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 38 39  2  0
 39 40  1  0
  6 41  1  0
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  1 45  1  0
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  7 49  1  0
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 43 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
e959	HMDB
FEMA 3811	HMDB
Neohesperidin DC	HMDB
Neohesperidin DHC	HMDB
Neohesperidine dihydrochalcone	HMDB, MeSH
NHDC	HMDB
NHDHC	HMDB
Neohesperidin dihydrochalcone	MeSH
Neohesperidine DC	MeSH

Chemical Formula

C₂₈H₃₆O₁₅

Average Molecular Weight

612.5764

Monoisotopic Molecular Weight

612.205420482

IUPAC Name

1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

Traditional Name

1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one

CAS Registry Number

20702-77-6

SMILES

COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1

InChI Identifier

InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3

InChI Key

ITVGXXMINPYUHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110941 )

Ontology

Physiological effect

Organoleptic effect

Odor

Bland

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030542)
Cytoplasm (HMDB: HMDB0030542)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030542)

Source

Endogenous

Endogenous (HMDB: HMDB0030542)

Plant

Plant (HMDB: HMDB0030542)

Exogenous

Food

Food (HMDB: HMDB0030542)

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Exogenous (HMDB: HMDB0030542)

Process

Not Available

Role

Industrial application

Sweetening agent (HMDB: HMDB0030542)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	156.00 to 158.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	927.13 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	342.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.205 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.04 g/L	ALOGPS
logP	0.05	ALOGPS
logP	0.75	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.18 m³·mol⁻¹	ChemAxon
Polarizability	61.16 Å³	ChemAxon
Number of Rings	4	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]+	238.443	31661259
DarkChem	[M-H]-	230.762	31661259
DeepCCS	[M+H]+	238.7	30932474
DeepCCS	[M-H]-	236.354	30932474
DeepCCS	[M-2H]-	269.595	30932474
DeepCCS	[M+Na]+	244.612	30932474
AllCCS	[M+H]+	236.0	32859911
AllCCS	[M+H-H2O]+	235.0	32859911
AllCCS	[M+NH4]+	237.0	32859911
AllCCS	[M+Na]+	237.3	32859911
AllCCS	[M-H]-	229.4	32859911
AllCCS	[M+Na-2H]-	232.3	32859911
AllCCS	[M+HCOO]-	235.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neohesperidin dihydrochalcone	COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1	5143.3	Standard polar	33892256
Neohesperidin dihydrochalcone	COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1	4934.7	Standard non polar	33892256
Neohesperidin dihydrochalcone	COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1	5259.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neohesperidin dihydrochalcone,1TMS,isomer #1	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	5083.5	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TMS,isomer #2	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	5127.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TMS,isomer #3	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5127.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TMS,isomer #4	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5085.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TMS,isomer #5	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5099.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TMS,isomer #6	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O	5093.8	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TMS,isomer #7	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	5046.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TMS,isomer #8	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	5076.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #1	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5010.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #10	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	5004.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #11	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	5009.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #12	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	5016.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #13	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O	4958.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #14	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O	4998.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #15	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5021.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #16	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5009.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #17	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O	5012.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #18	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	4951.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #19	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	4997.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #2	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	5001.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #20	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5008.5	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #21	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O	4985.5	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #22	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	4925.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #23	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	4973.5	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #24	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O	4992.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #25	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	4932.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #26	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	4979.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #27	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	4978.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #28	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	4977.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #29	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O	4978.5	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #3	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	4975.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #4	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	4982.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #5	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	4991.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #6	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C	4932.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #7	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C	4974.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #8	COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	5063.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TMS,isomer #9	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	5035.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #1	COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4932.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #10	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	4907.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #11	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C	4813.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #12	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C	4877.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #13	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	4885.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #14	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	4870.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #15	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C	4785.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #16	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C	4847.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #17	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	4869.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #18	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C	4783.8	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #19	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C	4845.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #2	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4901.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #20	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C	4846.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #21	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C	4861.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #22	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C	4846.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #23	COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	4937.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #24	COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	4915.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #25	COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	4911.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #26	COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	4934.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #27	COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O	4855.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #28	COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O	4895.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #29	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	4919.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #3	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4881.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #30	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	4881.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #31	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	4910.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #32	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O	4821.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #33	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O	4874.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #34	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	4893.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #35	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	4880.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #36	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O	4802.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #37	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O	4852.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #38	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O	4880.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #39	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O	4802.5	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #4	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4879.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #40	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O	4851.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #41	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O	4852.5	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #42	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O	4864.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #43	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O	4853.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #44	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	4931.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #45	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O	4914.8	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #46	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	4831.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #47	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	4896.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #48	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O	4869.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #49	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	4783.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #5	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4907.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #50	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	4844.8	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #51	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	4844.8	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #52	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	4859.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #53	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O	4847.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #54	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C=C2O)C=C1O	4878.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #55	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	4796.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #56	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	4860.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #57	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	4809.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #58	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	4824.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #59	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O	4811.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #6	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4820.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #60	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2O)C=C1O	4806.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #61	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2O)C=C1O	4820.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #62	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O	4810.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #63	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2O)C=C1O	4861.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #7	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4875.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #8	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	4908.5	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,3TMS,isomer #9	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C	4872.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #1	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	5331.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #2	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	5359.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #3	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5359.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #4	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5355.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #5	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5369.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #6	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1O	5369.8	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #7	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O	5316.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,1TBDMS,isomer #8	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O	5334.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #1	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5452.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #10	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	5438.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #11	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	5449.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #12	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	5456.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #13	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	5396.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #14	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	5410.4	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #15	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5447.8	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #16	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5445.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #17	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1O	5446.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #18	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O	5377.6	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #19	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O	5399.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #2	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	5442.8	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #20	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O	5436.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #21	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1O	5422.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #22	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O	5357.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #23	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O	5376.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #24	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1O	5439.7	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #25	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O	5373.8	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #26	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O	5391.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #27	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O	5399.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #28	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O	5390.9	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #29	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O	5386.0	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #3	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	5423.8	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #4	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	5438.5	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #5	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	5449.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #6	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	5384.2	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #7	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	5403.1	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #8	COC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	5491.3	Semi standard non polar	33892256
Neohesperidin dihydrochalcone,2TBDMS,isomer #9	COC1=CC=C(CCC(=O)C2=C(O)C=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	5458.3	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 - Neohesperidin dihydrochalcone GC-MS (Non-derivatized) - 70eV, Positive	splash10-06xt-8310290000-70c126cb27d33cd6a0f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-8321219000-3351a2ec5ab3466ee955	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neohesperidin dihydrochalcone GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone LC-ESI-TOF , negative-QTOF	splash10-03di-0000009000-affa0e0ef92b5a22a553	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone LC-ESI-TOF , negative-QTOF	splash10-03di-0001009000-828aa8353246f5f4043d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone LC-ESI-TOF , negative-QTOF	splash10-0udi-0009103000-97bc3acb4370bf9313c9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-0gdi-0930000000-503a25939278999a7d88	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-0gdi-0930000000-2f58d84bd781c55c7089	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-0udi-0109000000-2f5e31c9304c57a0d048	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-004i-0926612000-6c559ef36161bac02608	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-0udi-0119000000-6ebccd6901f09ecbc6b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-03di-0000009000-842a371da79090657c35	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-03di-0000009000-1c0c2ce0aeab9012ac0d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-0gdi-0930000000-e234c74c6290f63c36fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-0udi-0109000000-c286178708e6b654ef6e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-03di-0104009000-025c37838d966e13ad90	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-004i-0926612000-cd160b87f3e27f6a3b9a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Negative-QTOF	splash10-03di-0104009000-b0b615464d79fe538789	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 6V, Positive-QTOF	splash10-03di-0104009000-5763211fc3891fd3ff94	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 10V, Positive-QTOF	splash10-05mk-0347932000-1d07f46ccaee0e62e4cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 20V, Positive-QTOF	splash10-0a4r-0759400000-412eb003c1a6c468a1ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 40V, Positive-QTOF	splash10-0pbj-1934100000-513144f3b70ba577b270	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 10V, Negative-QTOF	splash10-0ika-3529756000-348c3d61ba60c329ed2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 20V, Negative-QTOF	splash10-0w2a-1935410000-5647dd01a5ce5d1737a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 40V, Negative-QTOF	splash10-0udi-9857100000-9eaf26dd3ed05b6365fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 10V, Negative-QTOF	splash10-03di-0101139000-245a7c0ba502562d6690	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 20V, Negative-QTOF	splash10-000i-1951221000-9414417759024670db34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neohesperidin dihydrochalcone 40V, Negative-QTOF	splash10-0553-2910012000-67093ef1fd2eb94ba1c8	2021-09-24	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

FDB002416

KNApSAcK ID

Not Available

Chemspider ID

4298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Neohesperidin dihydrochalcone

METLIN ID

Not Available

PubChem Compound

4453

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1003941

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 Neohesperidin dihydrochalcone (HMDB0030542)

MOL for HMDB0030542 (Neohesperidin dihydrochalcone)

3D MOL for HMDB0030542 (Neohesperidin dihydrochalcone)

3D SDF for HMDB0030542 (Neohesperidin dihydrochalcone)

3D-SDF for HMDB0030542 (Neohesperidin dihydrochalcone)

PDB for HMDB0030542 (Neohesperidin dihydrochalcone)

3D PDB for HMDB0030542 (Neohesperidin dihydrochalcone)

SMILES for HMDB0030542 (Neohesperidin dihydrochalcone)

INCHI for HMDB0030542 (Neohesperidin dihydrochalcone)

Structure for HMDB0030542 (Neohesperidin dihydrochalcone)

3D Structure for HMDB0030542 (Neohesperidin dihydrochalcone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra