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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:44:35 UTC

Update Date

2021-09-24 11:44:36 UTC

HMDB ID

HMDB0304696

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lampranthin II

Description

kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside, also known as kaempferol 3-O-beta-D-sophoroside or sophoraflavonoloside, belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside.

Structure

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


  Mrv1652301212022273D          

 43 47  0  0  0  0            999 V2000
    3.5931   -1.7423   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -1.6845   -1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -2.2937   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -2.2417   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295   -0.0374    4.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -1.1839    2.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -3.6024    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    4.8914    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.4215   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -2.5532   -3.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765   -0.7709    4.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.3351    4.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -0.8165    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -2.2629   -0.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7157    3.5316   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1204   -0.0579    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   -2.3755   -1.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1699    3.5964   -1.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9211    0.2518    2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.9956   -1.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4607    2.8845   -1.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8586   -0.0278   -1.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5683   -0.9094    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.1863    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    1.5235   -0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7820   -0.1363   -0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1962    1.3765   -0.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2095   -3.3656    1.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    5.0943    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -3.1083   -4.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -1.1430    4.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    1.0659    5.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -3.3424   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    3.0979   -2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.9158    3.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8297   -0.9291   -2.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    3.6300   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    1.2747   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -1.1958    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -1.4549   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    2.5082    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    0.1898    0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.5093   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
 14  7  1  6  0  0  0
  7 28  1  0  0  0  0
 15  8  1  1  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  1  0  0  0
 18 21  1  0  0  0  0
 18 34  1  6  0  0  0
 19 24  1  0  0  0  0
 19 35  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  6  0  0  0
 21 25  1  0  0  0  0
 21 37  1  1  0  0  0
 22 26  1  0  0  0  0
 22 38  1  1  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  6  0  0  0
 26 40  1  0  0  0  0
 26 43  1  6  0  0  0
 27 41  1  0  0  0  0
 27 42  1  1  0  0  0
M  END

HMDB0304696
     RDKit          3D
Lampranthin II
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.3882    2.2628    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    1.0414    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    0.4937   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    1.3776   -0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    1.7531    0.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7885    2.9341    0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    4.0108    0.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3022    3.8985   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    5.1424   -1.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    4.3756    0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1040    4.8251    1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    3.2419   -0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9404    3.4578   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    1.8634   -0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8717    1.0962    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.0228    0.1258 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1190   -1.0995    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -2.2414    0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3196   -3.3693    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -3.6074    1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -2.1401    0.7459 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8941   -3.3013    0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.9739   -0.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1153   -0.7250    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.2279    0.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4784    1.3693   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -0.8259   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.4736   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -2.8708   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -3.6066   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -2.9628   -2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -3.6978   -3.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.6076   -2.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -0.8945   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -1.5936    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -1.1030    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164   -1.9769    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3882   -1.5053    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679   -2.4102    2.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765   -0.1687    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    0.7378    1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    2.0563    2.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    0.2344    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    1.0181    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    4.8677    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    3.1656   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.8107   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    5.0451   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    5.2731   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503    5.7079    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    3.3304    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    2.7370   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    1.3622   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.1762   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -2.5392   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.1996    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -4.2811    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -4.4474    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -1.8979    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -3.8845    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   -1.1391   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -1.4439    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.3087    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.2127   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -3.3920   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -4.6807   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -4.7032   -3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -1.1136   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.1541   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -3.0318    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3128    0.2024    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001    2.8421    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 14  5  1  0
 25 16  1  0
 34 28  1  0
 43 36  1  0
  5 44  1  1
  7 45  1  1
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 12 51  1  1
 13 52  1  0
 14 53  1  6
 16 54  1  6
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  1
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  1
 26 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 37 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  END


  Mrv1652301212022273D          

 43 47  0  0  0  0            999 V2000
    3.5931   -1.7423   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -1.6845   -1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -2.2937   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -2.2417   -2.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295   -0.0374    4.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747   -1.1839    2.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -3.6024    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094    4.8914    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -1.4215   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -2.5532   -3.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765   -0.7709    4.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.3351    4.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -0.8165    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -2.2629   -0.1609 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7157    3.5316   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1204   -0.0579    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000   -2.3755   -1.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1699    3.5964   -1.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9211    0.2518    2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.9956   -1.5913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4607    2.8845   -1.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8586   -0.0278   -1.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5683   -0.9094    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.1863    1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137    1.5235   -0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7820   -0.1363   -0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1962    1.3765   -0.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2095   -3.3656    1.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    5.0943    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -3.1083   -4.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -1.1430    4.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    1.0659    5.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -3.3424   -1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    3.0979   -2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.9158    3.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8297   -0.9291   -2.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    3.6300   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981    1.2747   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -1.1958    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -1.4549   -0.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    2.5082    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    0.1898    0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.5093   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
 14  7  1  6  0  0  0
  7 28  1  0  0  0  0
 15  8  1  1  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  1  0  0  0
 18 21  1  0  0  0  0
 18 34  1  6  0  0  0
 19 24  1  0  0  0  0
 19 35  2  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  6  0  0  0
 21 25  1  0  0  0  0
 21 37  1  1  0  0  0
 22 26  1  0  0  0  0
 22 38  1  1  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  6  0  0  0
 26 40  1  0  0  0  0
 26 43  1  6  0  0  0
 27 41  1  0  0  0  0
 27 42  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304696

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1

> <INCHI_KEY>
LKZDFKLGDGSGEO-UJECXLDQSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
57.213962819165545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.6121056200000001

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869697805988558

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372347146052017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
139.70789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferol 3-o-sophoroside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304696
     RDKit          3D
Lampranthin II
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.3882    2.2628    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    1.0414    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    0.4937   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    1.3776   -0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    1.7531    0.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7885    2.9341    0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    4.0108    0.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3022    3.8985   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    5.1424   -1.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    4.3756    0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1040    4.8251    1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    3.2419   -0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9404    3.4578   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    1.8634   -0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8717    1.0962    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.0228    0.1258 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1190   -1.0995    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -2.2414    0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3196   -3.3693    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -3.6074    1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -2.1401    0.7459 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8941   -3.3013    0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.9739   -0.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1153   -0.7250    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.2279    0.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4784    1.3693   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -0.8259   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.4736   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -2.8708   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -3.6066   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -2.9628   -2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -3.6978   -3.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.6076   -2.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -0.8945   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -1.5936    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -1.1030    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164   -1.9769    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3882   -1.5053    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679   -2.4102    2.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765   -0.1687    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    0.7378    1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    2.0563    2.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    0.2344    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    1.0181    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    4.8677    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    3.1656   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.8107   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    5.0451   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    5.2731   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503    5.7079    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    3.3304    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    2.7370   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    1.3622   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.1762   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -2.5392   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.1996    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -4.2811    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -4.4474    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -1.8979    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -3.8845    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   -1.1391   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -1.4439    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.3087    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.2127   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -3.3920   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -4.6807   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -4.7032   -3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -1.1136   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.1541   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -3.0318    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2826   -3.3756    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128    0.2024    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001    2.8421    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 14  5  1  0
 25 16  1  0
 34 28  1  0
 43 36  1  0
  5 44  1  1
  7 45  1  1
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 12 51  1  1
 13 52  1  0
 14 53  1  6
 16 54  1  6
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  1
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  1
 26 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 37 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  END

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       3.593  -1.742  -1.481  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.240  -1.685  -1.426  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.601  -2.294  -2.742  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.251  -2.242  -2.701  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.729  -0.037   4.900  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.275  -1.184   2.865  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.005  -3.602   0.290  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.709   4.891   0.601  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.411  -1.422  -0.788  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.406  -2.553  -3.376  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.577  -0.771   4.138  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.466   0.335   4.383  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.035  -0.817   2.362  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.514  -2.263  -0.161  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.716   3.532  -0.082  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.120  -0.058   3.107  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.400  -2.376  -1.411  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.170   3.596  -1.274  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.921   0.252   2.508  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.993  -0.996  -1.591  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.461   2.885  -1.105  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.859  -0.028  -1.807  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.568  -0.909   0.557  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.635  -0.186   1.188  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.214   1.524  -0.442  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.782  -0.136  -0.768  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.196   1.377  -0.030  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.209  -3.366   1.417  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.534   5.094   1.171  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.376  -3.108  -4.649  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.827  -1.143   4.642  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.632   1.066   5.154  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.384  -3.342  -1.232  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.440   3.098  -2.454  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.066   0.916   3.103  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.830  -0.929  -2.698  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.412   3.630  -0.415  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.398   1.275  -1.764  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.741  -1.196   1.175  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.455  -1.455  -0.472  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.455   2.508   0.820  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.425   0.190   0.694  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.640   0.509  -1.254  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    9                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5   11   12                                                       
CONECT    6   11   13                                                       
CONECT    7   14   28                                                       
CONECT    8   15   29                                                       
CONECT    9    1    2   23                                                  
CONECT   10    3    4   30                                                  
CONECT   11    5    6   31                                                  
CONECT   12    5   16   32                                                  
CONECT   13    6   16   39                                                  
CONECT   14    7   17   40                                                  
CONECT   15    8   18   41                                                  
CONECT   16   12   13   19                                                  
CONECT   17   14   20   33                                                  
CONECT   18   15   21   34                                                  
CONECT   19   16   24   35                                                  
CONECT   20   17   22   36                                                  
CONECT   21   18   25   37                                                  
CONECT   22   20   26   38                                                  
CONECT   23    9   24   39                                                  
CONECT   24   19   23   42                                                  
CONECT   25   21   27   43                                                  
CONECT   26   22   40   43                                                  
CONECT   27   25   41   42                                                  
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30   10                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   13   23                                                       
CONECT   40   14   26                                                       
CONECT   41   15   27                                                       
CONECT   42   24   27                                                       
CONECT   43   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0304696
HETATM    1  O1  UNL     1      -3.388   2.263   0.838  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.404   1.041   0.618  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.342   0.494  -0.118  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.363   1.378  -0.524  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.301   1.753   0.371  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.789   2.934   0.959  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.700   4.011   0.135  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.302   3.899  -1.219  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.074   5.142  -1.865  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.773   4.376   0.089  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.104   4.825   1.369  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.622   3.242  -0.368  1.00  0.00           C  
HETATM   13  O6  UNL     1       1.940   3.458  -1.707  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.055   1.863  -0.174  1.00  0.00           C  
HETATM   15  O7  UNL     1       1.872   1.096   0.674  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.488   0.023   0.126  1.00  0.00           C  
HETATM   17  O8  UNL     1       2.119  -1.099   0.859  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.799  -2.241   0.533  1.00  0.00           C  
HETATM   19  C11 UNL     1       2.320  -3.369   1.420  1.00  0.00           C  
HETATM   20  O9  UNL     1       0.967  -3.607   1.269  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.301  -2.140   0.746  1.00  0.00           C  
HETATM   22  O10 UNL     1       4.894  -3.301   0.300  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.776  -0.974  -0.094  1.00  0.00           C  
HETATM   24  O11 UNL     1       6.115  -0.725   0.235  1.00  0.00           O  
HETATM   25  C14 UNL     1       3.992   0.228   0.382  1.00  0.00           C  
HETATM   26  O12 UNL     1       4.478   1.369  -0.199  1.00  0.00           O  
HETATM   27  C15 UNL     1      -2.331  -0.826  -0.377  1.00  0.00           C  
HETATM   28  C16 UNL     1      -1.283  -1.474  -1.133  1.00  0.00           C  
HETATM   29  C17 UNL     1      -1.188  -2.871  -1.041  1.00  0.00           C  
HETATM   30  C18 UNL     1      -0.275  -3.607  -1.761  1.00  0.00           C  
HETATM   31  C19 UNL     1       0.593  -2.963  -2.615  1.00  0.00           C  
HETATM   32  O13 UNL     1       1.530  -3.698  -3.355  1.00  0.00           O  
HETATM   33  C20 UNL     1       0.543  -1.608  -2.742  1.00  0.00           C  
HETATM   34  C21 UNL     1      -0.401  -0.894  -1.993  1.00  0.00           C  
HETATM   35  O14 UNL     1      -3.349  -1.594   0.089  1.00  0.00           O  
HETATM   36  C22 UNL     1      -4.330  -1.103   0.768  1.00  0.00           C  
HETATM   37  C23 UNL     1      -5.316  -1.977   1.195  1.00  0.00           C  
HETATM   38  C24 UNL     1      -6.388  -1.505   1.924  1.00  0.00           C  
HETATM   39  O15 UNL     1      -7.368  -2.410   2.341  1.00  0.00           O  
HETATM   40  C25 UNL     1      -6.477  -0.169   2.227  1.00  0.00           C  
HETATM   41  C26 UNL     1      -5.486   0.738   1.805  1.00  0.00           C  
HETATM   42  O16 UNL     1      -5.605   2.056   2.123  1.00  0.00           O  
HETATM   43  C27 UNL     1      -4.412   0.234   1.067  1.00  0.00           C  
HETATM   44  H1  UNL     1      -0.405   1.018   1.236  1.00  0.00           H  
HETATM   45  H2  UNL     1      -1.203   4.868   0.650  1.00  0.00           H  
HETATM   46  H3  UNL     1      -0.798   3.166  -1.889  1.00  0.00           H  
HETATM   47  H4  UNL     1      -2.385   3.811  -1.165  1.00  0.00           H  
HETATM   48  H5  UNL     1      -1.171   5.045  -2.833  1.00  0.00           H  
HETATM   49  H6  UNL     1       0.840   5.273  -0.578  1.00  0.00           H  
HETATM   50  H7  UNL     1       1.550   5.708   1.347  1.00  0.00           H  
HETATM   51  H8  UNL     1       2.600   3.330   0.190  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.530   2.737  -2.271  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.140   1.362  -1.147  1.00  0.00           H  
HETATM   54  H11 UNL     1       2.297  -0.176  -0.926  1.00  0.00           H  
HETATM   55  H12 UNL     1       2.645  -2.539  -0.508  1.00  0.00           H  
HETATM   56  H13 UNL     1       2.584  -3.200   2.485  1.00  0.00           H  
HETATM   57  H14 UNL     1       2.871  -4.281   1.119  1.00  0.00           H  
HETATM   58  H15 UNL     1       0.853  -4.447   0.769  1.00  0.00           H  
HETATM   59  H16 UNL     1       4.548  -1.898   1.800  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.137  -3.884   1.086  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.625  -1.139  -1.173  1.00  0.00           H  
HETATM   62  H19 UNL     1       6.504  -1.444   0.785  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.092   0.309   1.482  1.00  0.00           H  
HETATM   64  H21 UNL     1       5.384   1.213  -0.586  1.00  0.00           H  
HETATM   65  H22 UNL     1      -1.863  -3.392  -0.374  1.00  0.00           H  
HETATM   66  H23 UNL     1      -0.211  -4.681  -1.682  1.00  0.00           H  
HETATM   67  H24 UNL     1       1.582  -4.703  -3.273  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.222  -1.114  -3.409  1.00  0.00           H  
HETATM   69  H26 UNL     1      -0.442   0.154  -2.143  1.00  0.00           H  
HETATM   70  H27 UNL     1      -5.240  -3.032   0.952  1.00  0.00           H  
HETATM   71  H28 UNL     1      -7.283  -3.376   2.110  1.00  0.00           H  
HETATM   72  H29 UNL     1      -7.313   0.202   2.797  1.00  0.00           H  
HETATM   73  H30 UNL     1      -5.100   2.842   1.968  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   43
CONECT    3    4   27   27
CONECT    4    5
CONECT    5    6   14   44
CONECT    6    7
CONECT    7    8   10   45
CONECT    8    9   46   47
CONECT    9   48
CONECT   10   11   12   49
CONECT   11   50
CONECT   12   13   14   51
CONECT   13   52
CONECT   14   15   53
CONECT   15   16
CONECT   16   17   25   54
CONECT   17   18
CONECT   18   19   21   55
CONECT   19   20   56   57
CONECT   20   58
CONECT   21   22   23   59
CONECT   22   60
CONECT   23   24   25   61
CONECT   24   62
CONECT   25   26   63
CONECT   26   64
CONECT   27   28   35
CONECT   28   29   29   34
CONECT   29   30   65
CONECT   30   31   31   66
CONECT   31   32   33
CONECT   32   67
CONECT   33   34   34   68
CONECT   34   69
CONECT   35   36
CONECT   36   37   37   43
CONECT   37   38   70
CONECT   38   39   40   40
CONECT   39   71
CONECT   40   41   72
CONECT   41   42   43   43
CONECT   42   73
END

HMDB0304696
     RDKit          3D
Lampranthin II
 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.3882    2.2628    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    1.0414    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417    0.4937   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    1.3776   -0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    1.7531    0.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7885    2.9341    0.9593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    4.0108    0.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3022    3.8985   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    5.1424   -1.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    4.3756    0.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1040    4.8251    1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    3.2419   -0.3679 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9404    3.4578   -1.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    1.8634   -0.1738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8717    1.0962    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.0228    0.1258 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1190   -1.0995    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -2.2414    0.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3196   -3.3693    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -3.6074    1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -2.1401    0.7459 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8941   -3.3013    0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.9739   -0.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1153   -0.7250    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.2279    0.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4784    1.3693   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -0.8259   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -1.4736   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -2.8708   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -3.6066   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -2.9628   -2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -3.6978   -3.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.6076   -2.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -0.8945   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -1.5936    0.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -1.1030    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3164   -1.9769    1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3882   -1.5053    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3679   -2.4102    2.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765   -0.1687    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    0.7378    1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053    2.0563    2.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115    0.2344    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050    1.0181    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    4.8677    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    3.1656   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.8107   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    5.0451   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    5.2731   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503    5.7079    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    3.3304    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    2.7370   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    1.3622   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.1762   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446   -2.5392   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.1996    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -4.2811    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -4.4474    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   -1.8979    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -3.8845    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   -1.1391   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036   -1.4439    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.3087    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.2127   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -3.3920   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -4.6807   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -4.7032   -3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -1.1136   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.1541   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -3.0318    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2826   -3.3756    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3128    0.2024    2.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1001    2.8421    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43  2  1  0
 14  5  1  0
 25 16  1  0
 34 28  1  0
 43 36  1  0
  5 44  1  1
  7 45  1  1
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 12 51  1  1
 13 52  1  0
 14 53  1  6
 16 54  1  6
 18 55  1  6
 19 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  1
 22 60  1  0
 23 61  1  6
 24 62  1  0
 25 63  1  1
 26 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 37 70  1  0
 39 71  1  0
 40 72  1  0
 42 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-((2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	ChEBI
Kaempferol 3-O-beta-D-sophoroside	ChEBI
Kaempferol 3-O-sophoroside	ChEBI
Kaempferol-3-O-beta-D-sophoroside	ChEBI
Sophoraflavonoloside	ChEBI
3-((2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Generator
3-((2-O-Β-D-glucopyranosyl-β-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	Generator
Kaempferol 3-O-b-D-sophoroside	Generator
Kaempferol 3-O-β-D-sophoroside	Generator
Kaempferol-3-O-b-D-sophoroside	Generator
Kaempferol-3-O-β-D-sophoroside	Generator
Kaempferol 3-O-b-D-glucosyl-(1->2)-b-D-glucoside	Generator
Kaempferol 3-O-β-D-glucosyl-(1->2)-β-D-glucoside	Generator

Chemical Formula

C₂₇H₃₀O₁₆

Average Molecular Weight

610.5175

Monoisotopic Molecular Weight

610.153384912

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

kaempferol 3-o-sophoroside

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1

InChI Key

LKZDFKLGDGSGEO-UJECXLDQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
O-glycosyl compound
Glycosyl compound
Chromone
Disaccharide
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

disaccharide derivative (CHEBI:31743 )
trihydroxyflavone (CHEBI:31743 )
kaempferol O-glucoside (CHEBI:31743 )
flavonols (C12634 )

Ontology

Not Available

Swiss chard (FooDB: FOOD00237)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.55	ALOGPS
logP	-1.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.71 m³·mol⁻¹	ChemAxon
Polarizability	57.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	231.471	32859911
AllCCS	[M+H-H2O]+	230.226	32859911
AllCCS	[M+Na]+	232.903	32859911
AllCCS	[M+NH4]+	232.589	32859911
AllCCS	[M-H]-	227.22	32859911
AllCCS	[M+Na-2H]-	229.245	32859911
AllCCS	[M+HCOO]-	231.609	32859911
DeepCCS	[M+H]+	228.703	30932474
DeepCCS	[M-H]-	226.656	30932474
DeepCCS	[M-2H]-	260.538	30932474
DeepCCS	[M+Na]+	234.842	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lampranthin II,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	5162.7	Semi standard non polar	33892256
Lampranthin II,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4681.3	Standard non polar	33892256
Lampranthin II,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	7864.9	Standard polar	33892256
Lampranthin II,3TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	5007.9	Semi standard non polar	33892256
Lampranthin II,3TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4557.8	Standard non polar	33892256
Lampranthin II,3TMS,isomer #27	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	7271.2	Standard polar	33892256
Lampranthin II,3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	5013.8	Semi standard non polar	33892256
Lampranthin II,3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4587.9	Standard non polar	33892256
Lampranthin II,3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	7130.4	Standard polar	33892256
Lampranthin II,3TMS,isomer #43	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	5004.6	Semi standard non polar	33892256
Lampranthin II,3TMS,isomer #43	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	4529.2	Standard non polar	33892256
Lampranthin II,3TMS,isomer #43	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@H]1O	7111.4	Standard polar	33892256
Lampranthin II,3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4999.6	Semi standard non polar	33892256
Lampranthin II,3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4593.1	Standard non polar	33892256
Lampranthin II,3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	7118.2	Standard polar	33892256
Lampranthin II,3TMS,isomer #49	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4998.7	Semi standard non polar	33892256
Lampranthin II,3TMS,isomer #49	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	4542.3	Standard non polar	33892256
Lampranthin II,3TMS,isomer #49	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)O[C@H](CO)[C@H]1O	7099.8	Standard polar	33892256
Lampranthin II,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5017.6	Semi standard non polar	33892256
Lampranthin II,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4590.1	Standard non polar	33892256
Lampranthin II,3TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	7173.3	Standard polar	33892256
Lampranthin II,3TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5031.7	Semi standard non polar	33892256
Lampranthin II,3TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4554.0	Standard non polar	33892256
Lampranthin II,3TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	7046.8	Standard polar	33892256
Lampranthin II,3TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	5032.6	Semi standard non polar	33892256
Lampranthin II,3TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4551.8	Standard non polar	33892256
Lampranthin II,3TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	7167.7	Standard polar	33892256
Lampranthin II,3TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4999.2	Semi standard non polar	33892256
Lampranthin II,3TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4528.4	Standard non polar	33892256
Lampranthin II,3TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	7208.3	Standard polar	33892256
Lampranthin II,4TMS,isomer #100	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4865.9	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #100	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4503.4	Standard non polar	33892256
Lampranthin II,4TMS,isomer #100	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	6678.5	Standard polar	33892256
Lampranthin II,4TMS,isomer #102	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4922.7	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #102	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4471.4	Standard non polar	33892256
Lampranthin II,4TMS,isomer #102	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	6646.2	Standard polar	33892256
Lampranthin II,4TMS,isomer #104	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4901.4	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #104	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4452.4	Standard non polar	33892256
Lampranthin II,4TMS,isomer #104	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	6677.9	Standard polar	33892256
Lampranthin II,4TMS,isomer #107	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4919.1	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #107	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4478.3	Standard non polar	33892256
Lampranthin II,4TMS,isomer #107	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	6681.9	Standard polar	33892256
Lampranthin II,4TMS,isomer #114	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4921.0	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #114	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4479.0	Standard non polar	33892256
Lampranthin II,4TMS,isomer #114	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6575.2	Standard polar	33892256
Lampranthin II,4TMS,isomer #115	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4849.2	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #115	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4507.1	Standard non polar	33892256
Lampranthin II,4TMS,isomer #115	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	6671.2	Standard polar	33892256
Lampranthin II,4TMS,isomer #117	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4912.6	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #117	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4478.8	Standard non polar	33892256
Lampranthin II,4TMS,isomer #117	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	6638.2	Standard polar	33892256
Lampranthin II,4TMS,isomer #119	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4890.1	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #119	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4460.5	Standard non polar	33892256
Lampranthin II,4TMS,isomer #119	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	6670.9	Standard polar	33892256
Lampranthin II,4TMS,isomer #124	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4938.9	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #124	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4482.7	Standard non polar	33892256
Lampranthin II,4TMS,isomer #124	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6608.0	Standard polar	33892256
Lampranthin II,4TMS,isomer #125	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4867.1	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #125	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4510.5	Standard non polar	33892256
Lampranthin II,4TMS,isomer #125	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	6712.1	Standard polar	33892256
Lampranthin II,4TMS,isomer #127	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4930.0	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #127	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4479.3	Standard non polar	33892256
Lampranthin II,4TMS,isomer #127	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	6680.5	Standard polar	33892256
Lampranthin II,4TMS,isomer #129	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	4908.0	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #129	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	4459.8	Standard non polar	33892256
Lampranthin II,4TMS,isomer #129	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	6712.3	Standard polar	33892256
Lampranthin II,4TMS,isomer #133	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4932.0	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #133	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4491.1	Standard non polar	33892256
Lampranthin II,4TMS,isomer #133	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	6631.6	Standard polar	33892256
Lampranthin II,4TMS,isomer #135	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4909.6	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #135	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4477.7	Standard non polar	33892256
Lampranthin II,4TMS,isomer #135	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	6659.8	Standard polar	33892256
Lampranthin II,4TMS,isomer #138	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4888.7	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #138	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4472.2	Standard non polar	33892256
Lampranthin II,4TMS,isomer #138	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	6710.3	Standard polar	33892256
Lampranthin II,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4943.2	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4501.1	Standard non polar	33892256
Lampranthin II,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6691.2	Standard polar	33892256
Lampranthin II,4TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4941.3	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4499.5	Standard non polar	33892256
Lampranthin II,4TMS,isomer #40	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6769.2	Standard polar	33892256
Lampranthin II,4TMS,isomer #55	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4919.7	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #55	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4479.0	Standard non polar	33892256
Lampranthin II,4TMS,isomer #55	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6800.9	Standard polar	33892256
Lampranthin II,4TMS,isomer #65	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4980.4	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #65	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4500.9	Standard non polar	33892256
Lampranthin II,4TMS,isomer #65	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	6827.3	Standard polar	33892256
Lampranthin II,4TMS,isomer #75	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4953.0	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #75	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4484.4	Standard non polar	33892256
Lampranthin II,4TMS,isomer #75	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	6748.5	Standard polar	33892256
Lampranthin II,4TMS,isomer #76	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4931.2	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #76	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4481.0	Standard non polar	33892256
Lampranthin II,4TMS,isomer #76	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	6703.2	Standard polar	33892256
Lampranthin II,4TMS,isomer #77	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4959.1	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #77	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4459.6	Standard non polar	33892256
Lampranthin II,4TMS,isomer #77	C[Si](C)(C)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	6712.5	Standard polar	33892256
Lampranthin II,4TMS,isomer #85	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](CO)[C@H]1O	4938.0	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #85	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](CO)[C@H]1O	4430.1	Standard non polar	33892256
Lampranthin II,4TMS,isomer #85	C[Si](C)(C)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](CO)[C@H]1O	6659.6	Standard polar	33892256
Lampranthin II,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4907.3	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4478.9	Standard non polar	33892256
Lampranthin II,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	6645.3	Standard polar	33892256
Lampranthin II,4TMS,isomer #92	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4903.3	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #92	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4487.7	Standard non polar	33892256
Lampranthin II,4TMS,isomer #92	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	6628.6	Standard polar	33892256
Lampranthin II,4TMS,isomer #99	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4929.1	Semi standard non polar	33892256
Lampranthin II,4TMS,isomer #99	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4475.6	Standard non polar	33892256
Lampranthin II,4TMS,isomer #99	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6576.3	Standard polar	33892256
Lampranthin II,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	5490.5	Semi standard non polar	33892256
Lampranthin II,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	5050.2	Standard non polar	33892256
Lampranthin II,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	7501.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 10V, Positive-QTOF	splash10-000i-0290732000-5f64615a2bcb2cf674d9	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 20V, Positive-QTOF	splash10-000i-0190300000-e5302508f8690d480cbd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 40V, Positive-QTOF	splash10-000i-0690100000-af8e15ce17b2f415e98f	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 10V, Negative-QTOF	splash10-0550-4693867000-d574d15c3f4ca83e04e3	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 20V, Negative-QTOF	splash10-002r-1791420000-dc9954882d8edfe8f7ff	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 40V, Negative-QTOF	splash10-000i-4890000000-6b0bcaf9d6de09f9f82c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 10V, Positive-QTOF	splash10-000i-0090002000-ad3a3f348911592bbc78	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 20V, Positive-QTOF	splash10-03e0-0090009000-44f74805e800438ba137	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 10V, Negative-QTOF	splash10-0a4i-0000009000-ca3de2148f610274d38f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 20V, Negative-QTOF	splash10-0a4i-0050009000-e16b0b6b52763e1336e5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lampranthin II 40V, Negative-QTOF	splash10-001i-0090000000-a468087f26d50558521a	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282155

PDB ID

Not Available

ChEBI ID

31743

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1862281

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Lampranthin II (HMDB0304696)

MOL for HMDB0304696 (Lampranthin II)

3D MOL for HMDB0304696 (Lampranthin II)

3D SDF for HMDB0304696 (Lampranthin II)

3D-SDF for HMDB0304696 (Lampranthin II)

PDB for HMDB0304696 (Lampranthin II)

3D PDB for HMDB0304696 (Lampranthin II)

SMILES for HMDB0304696 (Lampranthin II)

INCHI for HMDB0304696 (Lampranthin II)

Structure for HMDB0304696 (Lampranthin II)

3D Structure for HMDB0304696 (Lampranthin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra