Hmdb loader

Showing metabocard for Poncirin (HMDB0037487)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:44:20 UTC
Update Date2022-03-07 02:55:21 UTC
HMDB IDHMDB0037487
Secondary Accession Numbers
  • HMDB37487
Metabolite Identification
Common NamePoncirin
DescriptionPoncirin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Poncirin is found, on average, in the highest concentration within grapefruits (Citrus X paradisi) and grapefruit/pummelo hybrids (Citrus paradisi X Citrus maxima). Poncirin has also been detected, but not quantified in, a few different foods, such as citrus, lemons (Citrus limon), and sweet oranges (Citrus sinensis). This could make poncirin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Poncirin.
Structure
Data?1563863039
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037487 (Poncirin)


  Mrv0541 05061309482D          

 42 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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    2.1434   -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
   -0.7145    2.0625    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    2.1434    1.2375    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
    4.2868    0.0000    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
   -0.7145    1.2375    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
   -2.8579   -2.4750    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
   -2.1434   -2.8875    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
   -1.4289   -2.4750    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
   -1.4289   -1.6500    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
    0.0000    2.4750    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
    3.5724    2.0625    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -0.7145   -2.8875    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
   -0.7145   -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  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  2  0  0  0  0
 19 10  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  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 15  1  0  0  0  0
 31 16  2  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 25  1  0  0  0  0
 37  2  1  0  0  0  0
 37 13  1  0  0  0  0
 38 11  1  0  0  0  0
 38 27  1  0  0  0  0
 39 14  1  0  0  0  0
 39 28  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
 41 28  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037487 (Poncirin)

HMDB0037487
     RDKit          3D
Poncirin
 76 80  0  0  0  0  0  0  0  0999 V2000
    8.2857    5.3920    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    4.0308    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    3.0651   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    3.3233   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    2.3476   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    1.0241   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -0.0587   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.1569   -2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -0.7817   -2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.0932   -3.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -1.0569   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.7238   -2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -2.1513   -3.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -1.9679   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.5673    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -1.7837    1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.3988    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -3.5521    1.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -4.4040    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -5.6462    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -6.5643    2.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -3.6839    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -4.4060    2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -2.2992    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -1.6522    2.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -1.4838    1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -0.8415    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    0.5370    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    1.1343    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    2.5104    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261    3.0887    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    2.8615   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    4.0229   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.7606   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    2.3609   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    0.9505   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    1.6935   -0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.8828    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -0.6300   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.0378   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692    0.7778   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    1.7551   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    5.9611   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636    5.8719    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    5.4948    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262    4.3608   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    2.5648   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405   -1.0227   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.6717   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    0.8898   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -2.6320   -3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -2.4999   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -2.6851    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -4.6353    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -5.4264    3.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -6.1179    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788   -6.3522    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -3.6359    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -4.1801    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -2.3879    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -1.8291    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -0.7657    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.7421    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    2.9628    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860    4.1664    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5017    2.5733   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068    2.9067    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    3.1071   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    4.2743   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    1.1177   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    2.6016   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    0.0623   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    2.6410    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.5598    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -0.2587   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432    1.4741   -0.3054 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  3  1  0
 40  7  1  0
 39 11  1  0
 26 17  1  0
 36 28  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 41 75  1  0
 42 76  1  0
M  END
Download

3D SDF for HMDB0037487 (Poncirin)


  Mrv0541 05061309482D          

 42 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
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    2.1434   -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
   -0.7145    2.0625    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    2.1434    1.2375    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
    4.2868    0.0000    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
   -0.7145    1.2375    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
   -2.8579   -2.4750    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
   -2.1434   -2.8875    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
   -1.4289   -2.4750    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
   -1.4289   -1.6500    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
    0.0000    2.4750    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
    3.5724    2.0625    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -0.7145   -2.8875    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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
   -0.7145   -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  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  2  0  0  0  0
 19 10  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  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 15  1  0  0  0  0
 31 16  2  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 25  1  0  0  0  0
 37  2  1  0  0  0  0
 37 13  1  0  0  0  0
 38 11  1  0  0  0  0
 38 27  1  0  0  0  0
 39 14  1  0  0  0  0
 39 28  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
 41 28  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037487

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3

> <INCHI_KEY>
NLAWPKPYBMEWIR-UHFFFAOYSA-N

> <FORMULA>
C28H34O14

> <MOLECULAR_WEIGHT>
594.5612

> <EXACT_MASS>
594.194855796

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.975871802918995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.010991665999998818

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.101452343027857

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83665522088614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339441

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999995

> <JCHEM_REFRACTIVITY>
138.78609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
poncirin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037487 (Poncirin)

HMDB0037487
     RDKit          3D
Poncirin
 76 80  0  0  0  0  0  0  0  0999 V2000
    8.2857    5.3920    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    4.0308    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    3.0651   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    3.3233   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    2.3476   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    1.0241   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -0.0587   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.1569   -2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -0.7817   -2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.0932   -3.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -1.0569   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.7238   -2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -2.1513   -3.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -1.9679   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.5673    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -1.7837    1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.3988    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -3.5521    1.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -4.4040    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -5.6462    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -6.5643    2.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -3.6839    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -4.4060    2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -2.2992    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -1.6522    2.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -1.4838    1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -0.8415    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    0.5370    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    1.1343    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    2.5104    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261    3.0887    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    2.8615   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    4.0229   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.7606   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    2.3609   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    0.9505   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    1.6935   -0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.8828    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -0.6300   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.0378   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692    0.7778   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    1.7551   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    5.9611   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636    5.8719    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    5.4948    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262    4.3608   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    2.5648   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405   -1.0227   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.6717   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    0.8898   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -2.6320   -3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -2.4999   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -2.6851    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -4.6353    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -5.4264    3.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -6.1179    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788   -6.3522    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -3.6359    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -4.1801    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -2.3879    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -1.8291    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -0.7657    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.7421    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    2.9628    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860    4.1664    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5017    2.5733   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068    2.9067    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    3.1071   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    4.2743   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    1.1177   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    2.6016   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    0.0623   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    2.6410    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.5598    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -0.2587   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432    1.4741   -0.3054 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  3  1  0
 40  7  1  0
 39 11  1  0
 26 17  1  0
 36 28  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 41 75  1  0
 42 76  1  0
M  END
Download

PDB for HMDB0037487 (Poncirin)

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      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -5.390   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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   37                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   14   15                                                       
CONECT    8   14   18                                                       
CONECT    9   16   17                                                       
CONECT   10   19   29                                                       
CONECT   11    1   21   38                                                  
CONECT   12    3    4   17                                                  
CONECT   13    5    6   37                                                  
CONECT   14    7    8   39                                                  
CONECT   15    7   20   30                                                  
CONECT   16    9   20   31                                                  
CONECT   17    9   12   40                                                  
CONECT   18    8   20   40                                                  
CONECT   19   10   22   41                                                  
CONECT   20   15   16   18                                                  
CONECT   21   11   23   32                                                  
CONECT   22   19   24   33                                                  
CONECT   23   21   25   34                                                  
CONECT   24   22   26   35                                                  
CONECT   25   23   27   36                                                  
CONECT   26   24   28   42                                                  
CONECT   27   25   38   42                                                  
CONECT   28   26   39   41                                                  
CONECT   29   10                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37    2   13                                                       
CONECT   38   11   27                                                       
CONECT   39   14   28                                                       
CONECT   40   17   18                                                       
CONECT   41   19   28                                                       
CONECT   42   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END
Download

3D PDB for HMDB0037487 (Poncirin)

COMPND    HMDB0037487
HETATM    1  C1  UNL     1       8.286   5.392   0.226  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.539   4.031   0.040  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.582   3.065  -0.221  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.233   3.323  -0.334  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.313   2.348  -0.593  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.710   1.024  -0.756  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.734  -0.059  -1.038  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.431  -0.157  -2.499  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.123  -0.782  -2.780  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.844  -1.093  -3.951  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.133  -1.057  -1.748  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.971  -1.724  -2.051  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.708  -2.151  -3.335  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.058  -1.968  -1.057  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.266  -1.567   0.233  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.605  -1.784   1.246  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.829  -2.399   1.167  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.799  -3.552   1.969  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.841  -4.404   1.595  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.725  -5.646   2.430  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.732  -6.564   2.128  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.124  -3.684   1.890  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.849  -4.406   2.859  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.954  -2.299   2.411  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.211  -1.652   2.320  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.961  -1.484   1.649  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.472  -0.841   0.540  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.277   0.537   0.595  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.536   1.134   0.606  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.445   2.510   0.408  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.826   3.089   0.600  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.955   2.862  -0.962  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.160   4.023  -0.945  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.162   1.761  -1.600  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.225   2.361  -2.462  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.446   0.950  -0.571  1.00  0.00           C  
HETATM   37  O13 UNL     1      -1.316   1.694  -0.158  1.00  0.00           O  
HETATM   38  C25 UNL     1       1.475  -0.883   0.507  1.00  0.00           C  
HETATM   39  C26 UNL     1       2.399  -0.630  -0.475  1.00  0.00           C  
HETATM   40  O14 UNL     1       3.588   0.038  -0.233  1.00  0.00           O  
HETATM   41  C27 UNL     1       7.069   0.778  -0.640  1.00  0.00           C  
HETATM   42  C28 UNL     1       7.998   1.755  -0.380  1.00  0.00           C  
HETATM   43  H1  UNL     1       8.139   5.961  -0.704  1.00  0.00           H  
HETATM   44  H2  UNL     1       9.064   5.872   0.838  1.00  0.00           H  
HETATM   45  H3  UNL     1       7.328   5.495   0.812  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.926   4.361  -0.206  1.00  0.00           H  
HETATM   47  H5  UNL     1       4.278   2.565  -0.677  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.240  -1.023  -0.741  1.00  0.00           H  
HETATM   49  H7  UNL     1       5.199  -0.672  -3.093  1.00  0.00           H  
HETATM   50  H8  UNL     1       4.352   0.890  -2.912  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.137  -2.632  -3.535  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.851  -2.500  -1.336  1.00  0.00           H  
HETATM   53  H11 UNL     1      -2.086  -2.685   0.136  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.832  -4.635   0.513  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.783  -5.426   3.495  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.713  -6.118   2.259  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.179  -6.352   1.277  1.00  0.00           H  
HETATM   58  H16 UNL     1      -4.813  -3.636   1.000  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.447  -4.180   3.751  1.00  0.00           H  
HETATM   60  H18 UNL     1      -3.680  -2.388   3.494  1.00  0.00           H  
HETATM   61  H19 UNL     1      -5.566  -1.829   1.409  1.00  0.00           H  
HETATM   62  H20 UNL     1      -2.510  -0.766   2.378  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.734   0.742   1.557  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.776   2.963   1.175  1.00  0.00           H  
HETATM   65  H23 UNL     1      -5.786   4.166   0.339  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.502   2.573  -0.114  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.207   2.907   1.630  1.00  0.00           H  
HETATM   68  H26 UNL     1      -4.806   3.107  -1.662  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.055   4.274  -1.909  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.866   1.118  -2.156  1.00  0.00           H  
HETATM   71  H29 UNL     1      -2.751   2.602  -3.273  1.00  0.00           H  
HETATM   72  H30 UNL     1      -2.008   0.062  -1.120  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.540   2.641   0.014  1.00  0.00           H  
HETATM   74  H32 UNL     1       1.666  -0.560   1.499  1.00  0.00           H  
HETATM   75  H33 UNL     1       7.379  -0.259  -0.768  1.00  0.00           H  
HETATM   76  H34 UNL     1       9.043   1.474  -0.305  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   41
CONECT    7    8   40   48
CONECT    8    9   49   50
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   51
CONECT   14   15   15   52
CONECT   15   16   38
CONECT   16   17
CONECT   17   18   26   53
CONECT   18   19
CONECT   19   20   22   54
CONECT   20   21   55   56
CONECT   21   57
CONECT   22   23   24   58
CONECT   23   59
CONECT   24   25   26   60
CONECT   25   61
CONECT   26   27   62
CONECT   27   28
CONECT   28   29   36   63
CONECT   29   30
CONECT   30   31   32   64
CONECT   31   65   66   67
CONECT   32   33   34   68
CONECT   33   69
CONECT   34   35   36   70
CONECT   35   71
CONECT   36   37   72
CONECT   37   73
CONECT   38   39   39   74
CONECT   39   40
CONECT   41   42   42   75
CONECT   42   76
END
Download

SMILES for HMDB0037487 (Poncirin)

COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
Download

INCHI for HMDB0037487 (Poncirin)

InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CitrifoliosideHMDB
Isosakuranetin 7-O-neohesperidosideHMDB
Isosakuranetin-7-neohesperidosideHMDB
Isosakuranetin-7-O-beta-D-neohesperidosideHMDB
PoncirinMeSH
Chemical FormulaC28H34O14
Average Molecular Weight594.5612
Monoisotopic Molecular Weight594.194855796
IUPAC Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Nameponcirin
CAS Registry Number14941-08-3
SMILES
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI Identifier
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3
InChI KeyNLAWPKPYBMEWIR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 4p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavanone
  • Flavan
  • Phenolic glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Chromone
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Aryl ketone
  • Aryl alkyl ketone
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Vinylogous acid
  • Secondary alcohol
  • Ketone
  • Polyol
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Primary alcohol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point210 - 211 °CNot Available
Boiling Point900.10 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility611.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.390 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.32 g/LALOGPS
logP-0.13ALOGPS
logP-0.011ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area214.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity138.79 m³·mol⁻¹ChemAxon
Polarizability59.98 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+236.95931661259
DarkChem[M-H]-226.89331661259
DeepCCS[M+H]+228.38330932474
DeepCCS[M-H]-225.98830932474
DeepCCS[M-2H]-258.87230932474
DeepCCS[M+Na]+234.29630932474
AllCCS[M+H]+233.732859911
AllCCS[M+H-H2O]+232.532859911
AllCCS[M+NH4]+234.832859911
AllCCS[M+Na]+235.132859911
AllCCS[M-H]-225.532859911
AllCCS[M+Na-2H]-228.032859911
AllCCS[M+HCOO]-230.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.98 minutes32390414
Predicted by Siyang on May 30, 202211.5629 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.51 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid132.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2278.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid197.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid140.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid188.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid88.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid345.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid467.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)394.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid786.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid467.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1254.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid309.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid291.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate346.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA291.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water79.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PoncirinCOC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O15237.7Standard polar33892256
PoncirinCOC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O14823.1Standard non polar33892256
PoncirinCOC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O15275.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Poncirin,1TMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C15132.2Semi standard non polar33892256
Poncirin,1TMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15147.3Semi standard non polar33892256
Poncirin,1TMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15107.5Semi standard non polar33892256
Poncirin,1TMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15131.6Semi standard non polar33892256
Poncirin,1TMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C15118.0Semi standard non polar33892256
Poncirin,1TMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C15073.2Semi standard non polar33892256
Poncirin,1TMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C15080.1Semi standard non polar33892256
Poncirin,2TMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C15067.9Semi standard non polar33892256
Poncirin,2TMS,isomer #10COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14986.3Semi standard non polar33892256
Poncirin,2TMS,isomer #11COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C15012.8Semi standard non polar33892256
Poncirin,2TMS,isomer #12COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15038.5Semi standard non polar33892256
Poncirin,2TMS,isomer #13COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C15010.4Semi standard non polar33892256
Poncirin,2TMS,isomer #14COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14952.4Semi standard non polar33892256
Poncirin,2TMS,isomer #15COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14980.9Semi standard non polar33892256
Poncirin,2TMS,isomer #16COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C15027.4Semi standard non polar33892256
Poncirin,2TMS,isomer #17COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14969.7Semi standard non polar33892256
Poncirin,2TMS,isomer #18COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14989.8Semi standard non polar33892256
Poncirin,2TMS,isomer #19COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C15000.3Semi standard non polar33892256
Poncirin,2TMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C15042.3Semi standard non polar33892256
Poncirin,2TMS,isomer #20COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14993.6Semi standard non polar33892256
Poncirin,2TMS,isomer #21COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14984.1Semi standard non polar33892256
Poncirin,2TMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C15057.5Semi standard non polar33892256
Poncirin,2TMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C15048.7Semi standard non polar33892256
Poncirin,2TMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14982.9Semi standard non polar33892256
Poncirin,2TMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C15013.9Semi standard non polar33892256
Poncirin,2TMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15065.1Semi standard non polar33892256
Poncirin,2TMS,isomer #8COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15063.7Semi standard non polar33892256
Poncirin,2TMS,isomer #9COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C15043.0Semi standard non polar33892256
Poncirin,3TMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14960.2Semi standard non polar33892256
Poncirin,3TMS,isomer #10COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14923.4Semi standard non polar33892256
Poncirin,3TMS,isomer #11COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14846.3Semi standard non polar33892256
Poncirin,3TMS,isomer #12COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14876.2Semi standard non polar33892256
Poncirin,3TMS,isomer #13COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14881.0Semi standard non polar33892256
Poncirin,3TMS,isomer #14COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14898.3Semi standard non polar33892256
Poncirin,3TMS,isomer #15COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14868.4Semi standard non polar33892256
Poncirin,3TMS,isomer #16COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C14969.7Semi standard non polar33892256
Poncirin,3TMS,isomer #17COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C14947.5Semi standard non polar33892256
Poncirin,3TMS,isomer #18COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14877.4Semi standard non polar33892256
Poncirin,3TMS,isomer #19COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14923.9Semi standard non polar33892256
Poncirin,3TMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14933.0Semi standard non polar33892256
Poncirin,3TMS,isomer #20COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C14921.1Semi standard non polar33892256
Poncirin,3TMS,isomer #21COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14848.5Semi standard non polar33892256
Poncirin,3TMS,isomer #22COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14883.9Semi standard non polar33892256
Poncirin,3TMS,isomer #23COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14886.9Semi standard non polar33892256
Poncirin,3TMS,isomer #24COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14895.3Semi standard non polar33892256
Poncirin,3TMS,isomer #25COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14874.1Semi standard non polar33892256
Poncirin,3TMS,isomer #26COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C14907.9Semi standard non polar33892256
Poncirin,3TMS,isomer #27COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14852.4Semi standard non polar33892256
Poncirin,3TMS,isomer #28COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14881.5Semi standard non polar33892256
Poncirin,3TMS,isomer #29COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14859.7Semi standard non polar33892256
Poncirin,3TMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14939.8Semi standard non polar33892256
Poncirin,3TMS,isomer #30COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14869.5Semi standard non polar33892256
Poncirin,3TMS,isomer #31COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14853.9Semi standard non polar33892256
Poncirin,3TMS,isomer #32COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14863.4Semi standard non polar33892256
Poncirin,3TMS,isomer #33COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14873.6Semi standard non polar33892256
Poncirin,3TMS,isomer #34COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14857.4Semi standard non polar33892256
Poncirin,3TMS,isomer #35COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14891.6Semi standard non polar33892256
Poncirin,3TMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14857.8Semi standard non polar33892256
Poncirin,3TMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14899.5Semi standard non polar33892256
Poncirin,3TMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14915.6Semi standard non polar33892256
Poncirin,3TMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14920.0Semi standard non polar33892256
Poncirin,3TMS,isomer #8COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14845.8Semi standard non polar33892256
Poncirin,3TMS,isomer #9COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14878.9Semi standard non polar33892256
Poncirin,4TMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14822.5Semi standard non polar33892256
Poncirin,4TMS,isomer #10COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14733.2Semi standard non polar33892256
Poncirin,4TMS,isomer #11COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14776.8Semi standard non polar33892256
Poncirin,4TMS,isomer #12COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14704.8Semi standard non polar33892256
Poncirin,4TMS,isomer #13COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14730.9Semi standard non polar33892256
Poncirin,4TMS,isomer #14COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14739.2Semi standard non polar33892256
Poncirin,4TMS,isomer #15COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14743.9Semi standard non polar33892256
Poncirin,4TMS,isomer #16COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14716.5Semi standard non polar33892256
Poncirin,4TMS,isomer #17COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14729.7Semi standard non polar33892256
Poncirin,4TMS,isomer #18COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14736.1Semi standard non polar33892256
Poncirin,4TMS,isomer #19COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14708.8Semi standard non polar33892256
Poncirin,4TMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14816.5Semi standard non polar33892256
Poncirin,4TMS,isomer #20COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14759.5Semi standard non polar33892256
Poncirin,4TMS,isomer #21COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C14823.8Semi standard non polar33892256
Poncirin,4TMS,isomer #22COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14743.4Semi standard non polar33892256
Poncirin,4TMS,isomer #23COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14786.9Semi standard non polar33892256
Poncirin,4TMS,isomer #24COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14757.9Semi standard non polar33892256
Poncirin,4TMS,isomer #25COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14761.7Semi standard non polar33892256
Poncirin,4TMS,isomer #26COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14742.2Semi standard non polar33892256
Poncirin,4TMS,isomer #27COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14740.5Semi standard non polar33892256
Poncirin,4TMS,isomer #28COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14744.9Semi standard non polar33892256
Poncirin,4TMS,isomer #29COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14717.8Semi standard non polar33892256
Poncirin,4TMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14742.0Semi standard non polar33892256
Poncirin,4TMS,isomer #30COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14769.4Semi standard non polar33892256
Poncirin,4TMS,isomer #31COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C14719.3Semi standard non polar33892256
Poncirin,4TMS,isomer #32COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C14730.7Semi standard non polar33892256
Poncirin,4TMS,isomer #33COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14703.4Semi standard non polar33892256
Poncirin,4TMS,isomer #34COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14741.8Semi standard non polar33892256
Poncirin,4TMS,isomer #35COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C14735.2Semi standard non polar33892256
Poncirin,4TMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14770.9Semi standard non polar33892256
Poncirin,4TMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C14800.8Semi standard non polar33892256
Poncirin,4TMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14726.5Semi standard non polar33892256
Poncirin,4TMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14753.1Semi standard non polar33892256
Poncirin,4TMS,isomer #8COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C14758.6Semi standard non polar33892256
Poncirin,4TMS,isomer #9COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C14758.8Semi standard non polar33892256
Poncirin,1TBDMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15372.9Semi standard non polar33892256
Poncirin,1TBDMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15372.6Semi standard non polar33892256
Poncirin,1TBDMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15367.8Semi standard non polar33892256
Poncirin,1TBDMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15388.7Semi standard non polar33892256
Poncirin,1TBDMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C15374.5Semi standard non polar33892256
Poncirin,1TBDMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15338.6Semi standard non polar33892256
Poncirin,1TBDMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15336.7Semi standard non polar33892256
Poncirin,2TBDMS,isomer #1COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15487.3Semi standard non polar33892256
Poncirin,2TBDMS,isomer #10COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15441.0Semi standard non polar33892256
Poncirin,2TBDMS,isomer #11COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15436.3Semi standard non polar33892256
Poncirin,2TBDMS,isomer #12COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15481.7Semi standard non polar33892256
Poncirin,2TBDMS,isomer #13COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C15472.4Semi standard non polar33892256
Poncirin,2TBDMS,isomer #14COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15427.6Semi standard non polar33892256
Poncirin,2TBDMS,isomer #15COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15424.5Semi standard non polar33892256
Poncirin,2TBDMS,isomer #16COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C15489.4Semi standard non polar33892256
Poncirin,2TBDMS,isomer #17COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15446.3Semi standard non polar33892256
Poncirin,2TBDMS,isomer #18COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15439.6Semi standard non polar33892256
Poncirin,2TBDMS,isomer #19COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C15454.3Semi standard non polar33892256
Poncirin,2TBDMS,isomer #2COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15487.2Semi standard non polar33892256
Poncirin,2TBDMS,isomer #20COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15439.6Semi standard non polar33892256
Poncirin,2TBDMS,isomer #21COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C15425.5Semi standard non polar33892256
Poncirin,2TBDMS,isomer #3COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15500.0Semi standard non polar33892256
Poncirin,2TBDMS,isomer #4COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15489.0Semi standard non polar33892256
Poncirin,2TBDMS,isomer #5COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15446.7Semi standard non polar33892256
Poncirin,2TBDMS,isomer #6COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C15440.5Semi standard non polar33892256
Poncirin,2TBDMS,isomer #7COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15491.2Semi standard non polar33892256
Poncirin,2TBDMS,isomer #8COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C15500.9Semi standard non polar33892256
Poncirin,2TBDMS,isomer #9COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C15483.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (Non-derivatized) - 70eV, Positivesplash10-05e9-8310290000-4a92e770044580f5b99b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (1 TMS) - 70eV, Positivesplash10-0kft-9411028000-cfd8a1a444755591080a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS ("Poncirin,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Negative-QTOFsplash10-000l-0090070000-cd70cbd83be3657df99b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-000i-0090000000-635c5c612e24ff4fb8fc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-000i-0090000000-8a594ae44fc349a7149e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-000i-0192310000-b69c4121876f08ebb92a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-01p9-0980000000-ec9bdff42a6a44d921b92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-0006-0000090000-755b62dd618bced310902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-01p9-0890000000-b10f435ce4a144661ea32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-0006-0000090000-5d78b1bcf00e3f070c4f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-000l-0090070000-f5e6aad28ee60dd0d2c62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-000i-0090000000-fd30deddbc4141dc1c772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-000l-0090080000-5800e362c4c6945f21fc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-000l-0090070000-1f5020516fd5c2d031232021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-000i-0192310000-b4eff152b4197ed7b7b22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-0006-0000090000-61dd91fcea26b967391e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Poncirin 6V, Positive-QTOFsplash10-0gw0-0890000000-0e908253c5e5ba23e0072021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poncirin 10V, Positive-QTOFsplash10-000j-0390740000-ebdf2b541938ee7fc54f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poncirin 20V, Positive-QTOFsplash10-000i-0390200000-00780575c43d68af93fb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poncirin 40V, Positive-QTOFsplash10-000i-1981000000-7046babfc8df802420c32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poncirin 10V, Negative-QTOFsplash10-01rg-3682790000-af3847bffd5868753c942015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poncirin 20V, Negative-QTOFsplash10-01pa-2791410000-1363f744156e353ef70a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poncirin 40V, Negative-QTOFsplash10-000i-6590000000-03633ebbf3720e7b52e62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poncirin 10V, Negative-QTOFsplash10-0006-0030090000-d6a5cf4c786068643d092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poncirin 20V, Negative-QTOFsplash10-000l-0190070000-2d35a20054000a9231ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poncirin 40V, Negative-QTOFsplash10-0f80-0970020000-e277effb9cf7acc7b4ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Poncirin 10V, Positive-QTOFsplash10-000b-0080950000-1a2f0a20af4ac007f8a72021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016558
KNApSAcK IDC00000995
Chemspider ID3661889
KEGG Compound IDC09830
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPoncirin
METLIN IDNot Available
PubChem Compound4463283
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1699231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kim JB, Han AR, Park EY, Kim JY, Cho W, Lee J, Seo EK, Lee KT: Inhibition of LPS-induced iNOS, COX-2 and cytokines expression by poncirin through the NF-kappaB inactivation in RAW 264.7 macrophage cells. Biol Pharm Bull. 2007 Dec;30(12):2345-51. [PubMed:18057724 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .