Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:07:40 UTC

Update Date

2021-09-23 21:07:40 UTC

HMDB ID

HMDB0302847

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside

Description

Kaempferol 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside, also known as kaempherol-3-O-robinoside-7-O-rhamnoside, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside can be found in common bean, which makes kaempferol 3-o-beta-robinoside 7-o-alpha-l-rhamnopyranoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 09041206522D          

 52 57  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9781    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6926    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9781    1.2836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9781    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -3.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4057   -4.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6912   -4.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9768   -4.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9768   -3.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6913   -2.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2623   -2.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2623   -4.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -5.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624   -1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 48  1  0  0  0  0
  2 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  6  0  0  0
 21 29  1  6  0  0  0
 22 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  6  0  0  0
 32 40  1  6  0  0  0
 33 41  1  1  0  0  0
 52 37  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 46 49  1  6  0  0  0
 45 50  1  1  0  0  0
 44 51  1  1  0  0  0
 43 52  1  1  0  0  0
M  END

HMDB0302847
     RDKit          3D
Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside
 92 97  0  0  0  0  0  0  0  0999 V2000
   10.2853    2.0662    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    1.4240   -0.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4428    0.6653    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4229    0.4130   -0.7613 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4990    1.4542   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    1.3523   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    2.4855   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    2.4643   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    3.6147   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    1.2708    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.1860    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    2.2123    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.0468    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -0.0894    1.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -0.0812    0.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7900    0.5655    1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    0.5625    0.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9346    1.4189    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711    1.6194    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1260    0.6987    0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4675    0.5000   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0099    1.6017   -1.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3114    1.1409   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3382    2.0093   -0.8270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7932    3.1141   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0445    2.3007    0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2531    2.5256    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325    1.0484    1.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3066   -0.0087    0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.8549    0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4776   -1.5630    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -1.6002   -0.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6138   -2.9258   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -1.4388    0.0175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9810   -1.6225   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -1.1476    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -2.4812    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.7112    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -4.0271    2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -5.0688    2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -6.3839    2.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -4.8424    1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -3.5549    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -0.9992    0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    0.1232    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    0.2147    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    0.2337   -2.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3248   -0.5660   -2.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -0.4554   -1.9340 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1959   -1.6461   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480    0.4231   -1.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2591    1.0460   -1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5448    3.0994    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013    2.1649    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1714    1.4661    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005    2.2144   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -0.5564   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    3.3934   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    4.4636   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    0.5643   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    1.0453   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    2.4461    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    1.0896    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865   -0.3469    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3515    2.4706   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9657    1.8306   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8225    0.1453   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3642    0.9351   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0617    1.1583   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3173    3.6773   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3617    3.1709    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9206    1.8825    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3442    1.0842    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1436   -0.4131    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -0.9063   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -1.3156    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -1.1431   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -3.0346   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -2.2956    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -0.8986   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -1.9053    2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -4.1486    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -7.1358    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -5.7005    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -3.3715    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -0.7214    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    1.2132   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5809   -1.0399   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420   -0.6930   -2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920   -1.9108   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725   -0.2159   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1602    0.5977   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 13 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 36 44  1  0
 44 45  1  0
 45 46  2  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 46  6  1  0
 45 10  1  0
 34 15  1  0
 43 37  1  0
 28 20  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  6
  4 57  1  1
  7 58  1  0
  9 59  1  0
 15 60  1  6
 17 61  1  6
 18 62  1  0
 18 63  1  0
 20 64  1  1
 22 65  1  6
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  1
 25 70  1  0
 26 71  1  6
 27 72  1  0
 28 73  1  1
 29 74  1  0
 30 75  1  6
 31 76  1  0
 32 77  1  6
 33 78  1  0
 34 79  1  1
 35 80  1  0
 38 81  1  0
 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 46 86  1  0
 47 87  1  6
 48 88  1  0
 49 89  1  6
 50 90  1  0
 51 91  1  1
 52 92  1  0
M  END


  Mrv0541 09041206522D          

 52 57  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9781    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6926    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9781    1.2836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9781    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -3.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4057   -4.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6912   -4.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9768   -4.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9768   -3.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6913   -2.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2623   -2.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2623   -4.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -5.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624   -1.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 48  1  0  0  0  0
  2 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  6  0  0  0
 21 29  1  6  0  0  0
 22 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 34 39  1  6  0  0  0
 32 40  1  6  0  0  0
 33 41  1  1  0  0  0
 52 37  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 46 49  1  6  0  0  0
 45 50  1  1  0  0  0
 44 51  1  1  0  0  0
 43 52  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302847

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

> <INCHI_KEY>
PEFASEPMJYRQBW-HKWQTAEVSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.43773219317436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-1.7863537799999984

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737945726404766

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10199331192351

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
168.7649

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
robinin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302847
     RDKit          3D
Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside
 92 97  0  0  0  0  0  0  0  0999 V2000
   10.2853    2.0662    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    1.4240   -0.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4428    0.6653    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4229    0.4130   -0.7613 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4990    1.4542   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    1.3523   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    2.4855   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    2.4643   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    3.6147   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    1.2708    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.1860    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    2.2123    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.0468    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -0.0894    1.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -0.0812    0.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7900    0.5655    1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    0.5625    0.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9346    1.4189    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711    1.6194    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1260    0.6987    0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4675    0.5000   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0099    1.6017   -1.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3114    1.1409   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3382    2.0093   -0.8270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7932    3.1141   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0445    2.3007    0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2531    2.5256    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325    1.0484    1.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3066   -0.0087    0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.8549    0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4776   -1.5630    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -1.6002   -0.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6138   -2.9258   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -1.4388    0.0175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9810   -1.6225   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -1.1476    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -2.4812    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.7112    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -4.0271    2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -5.0688    2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -6.3839    2.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -4.8424    1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -3.5549    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -0.9992    0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    0.1232    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    0.2147    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    0.2337   -2.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3248   -0.5660   -2.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -0.4554   -1.9340 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1959   -1.6461   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480    0.4231   -1.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2591    1.0460   -1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5448    3.0994    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013    2.1649    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1714    1.4661    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005    2.2144   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -0.5564   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    3.3934   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    4.4636   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    0.5643   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    1.0453   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    2.4461    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    1.0896    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865   -0.3469    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3515    2.4706   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9657    1.8306   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8225    0.1453   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3642    0.9351   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0617    1.1583   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3173    3.6773   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3617    3.1709    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9206    1.8825    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3442    1.0842    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1436   -0.4131    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -0.9063   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -1.3156    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -1.1431   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -3.0346   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -2.2956    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -0.8986   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -1.9053    2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -4.1486    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -7.1358    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -5.7005    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -3.3715    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -0.7214    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    1.2132   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5809   -1.0399   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420   -0.6930   -2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920   -1.9108   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725   -0.2159   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1602    0.5977   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 13 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 36 44  1  0
 44 45  1  0
 45 46  2  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 46  6  1  0
 45 10  1  0
 34 15  1  0
 43 37  1  0
 28 20  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  6
  4 57  1  1
  7 58  1  0
  9 59  1  0
 15 60  1  6
 17 61  1  6
 18 62  1  0
 18 63  1  0
 20 64  1  1
 22 65  1  6
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  1
 25 70  1  0
 26 71  1  6
 27 72  1  0
 28 73  1  1
 29 74  1  0
 30 75  1  6
 31 76  1  0
 32 77  1  6
 33 78  1  0
 34 79  1  1
 35 80  1  0
 38 81  1  0
 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 46 86  1  0
 47 87  1  6
 48 88  1  0
 49 89  1  6
 50 90  1  0
 51 91  1  1
 52 92  1  0
M  END

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -18.626   5.476   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -19.960   4.706   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -19.960   3.166   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.626   2.396   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.292   3.166   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.292   4.706   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -15.959   2.396   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -18.626   0.856   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -21.293   5.476   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -21.293   2.396   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.957  -6.074   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -11.957  -7.614   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.624  -8.384   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.290  -7.614   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.290  -6.074   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.624  -5.304   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.956  -5.304   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.956  -8.384   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -13.291  -8.384   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.624  -9.924   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.956  -2.224   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.956   0.856   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.956  -3.764   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   48                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26    2   25                                                       
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   32   36                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   52                                                       
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   32                                                            
CONECT   41   33                                                            
CONECT   42   43   47                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45   51                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   42   46   48                                                  
CONECT   48    9   47                                                       
CONECT   49   46                                                            
CONECT   50   45                                                            
CONECT   51   44                                                            
CONECT   52   37   43                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0302847
HETATM    1  C1  UNL     1      10.285   2.066   0.729  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.462   1.424  -0.391  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.443   0.665   0.175  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.423   0.413  -0.761  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.499   1.454  -0.751  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.178   1.352  -0.364  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.364   2.485  -0.422  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.040   2.464  -0.055  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.276   3.615  -0.130  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.480   1.271   0.394  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.152   1.186   0.771  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.429   2.212   0.711  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.657  -0.047   1.209  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.699  -0.089   1.572  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.720  -0.081   0.553  1.00  0.00           C  
HETATM   16  O6  UNL     1      -2.790   0.565   1.047  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.971   0.562   0.311  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.935   1.419   1.068  1.00  0.00           C  
HETATM   19  O7  UNL     1      -6.171   1.619   0.630  1.00  0.00           O  
HETATM   20  C13 UNL     1      -7.126   0.699   0.528  1.00  0.00           C  
HETATM   21  O8  UNL     1      -7.468   0.500  -0.824  1.00  0.00           O  
HETATM   22  C14 UNL     1      -8.010   1.602  -1.439  1.00  0.00           C  
HETATM   23  C15 UNL     1      -8.311   1.141  -2.873  1.00  0.00           C  
HETATM   24  C16 UNL     1      -9.338   2.009  -0.827  1.00  0.00           C  
HETATM   25  O9  UNL     1      -9.793   3.114  -1.538  1.00  0.00           O  
HETATM   26  C17 UNL     1      -9.045   2.301   0.629  1.00  0.00           C  
HETATM   27  O10 UNL     1     -10.253   2.526   1.313  1.00  0.00           O  
HETATM   28  C18 UNL     1      -8.433   1.048   1.220  1.00  0.00           C  
HETATM   29  O11 UNL     1      -9.307  -0.009   0.938  1.00  0.00           O  
HETATM   30  C19 UNL     1      -4.363  -0.855   0.092  1.00  0.00           C  
HETATM   31  O12 UNL     1      -4.478  -1.563   1.271  1.00  0.00           O  
HETATM   32  C20 UNL     1      -3.276  -1.600  -0.711  1.00  0.00           C  
HETATM   33  O13 UNL     1      -3.614  -2.926  -0.879  1.00  0.00           O  
HETATM   34  C21 UNL     1      -1.941  -1.439   0.018  1.00  0.00           C  
HETATM   35  O14 UNL     1      -0.981  -1.623  -1.030  1.00  0.00           O  
HETATM   36  C22 UNL     1       1.460  -1.148   1.273  1.00  0.00           C  
HETATM   37  C23 UNL     1       1.058  -2.481   1.732  1.00  0.00           C  
HETATM   38  C24 UNL     1      -0.029  -2.711   2.512  1.00  0.00           C  
HETATM   39  C25 UNL     1      -0.333  -4.027   2.875  1.00  0.00           C  
HETATM   40  C26 UNL     1       0.446  -5.069   2.456  1.00  0.00           C  
HETATM   41  O15 UNL     1       0.105  -6.384   2.847  1.00  0.00           O  
HETATM   42  C27 UNL     1       1.552  -4.842   1.664  1.00  0.00           C  
HETATM   43  C28 UNL     1       1.863  -3.555   1.299  1.00  0.00           C  
HETATM   44  O16 UNL     1       2.731  -0.999   0.890  1.00  0.00           O  
HETATM   45  C29 UNL     1       3.235   0.123   0.473  1.00  0.00           C  
HETATM   46  C30 UNL     1       4.569   0.215   0.086  1.00  0.00           C  
HETATM   47  C31 UNL     1       8.080   0.234  -2.135  1.00  0.00           C  
HETATM   48  O17 UNL     1       7.325  -0.566  -2.979  1.00  0.00           O  
HETATM   49  C32 UNL     1       9.432  -0.455  -1.934  1.00  0.00           C  
HETATM   50  O18 UNL     1       9.196  -1.646  -1.217  1.00  0.00           O  
HETATM   51  C33 UNL     1      10.348   0.423  -1.135  1.00  0.00           C  
HETATM   52  O19 UNL     1      11.259   1.046  -1.963  1.00  0.00           O  
HETATM   53  H1  UNL     1      10.545   3.099   0.421  1.00  0.00           H  
HETATM   54  H2  UNL     1       9.601   2.165   1.598  1.00  0.00           H  
HETATM   55  H3  UNL     1      11.171   1.466   0.960  1.00  0.00           H  
HETATM   56  H4  UNL     1       9.101   2.214  -1.039  1.00  0.00           H  
HETATM   57  H5  UNL     1       6.952  -0.556  -0.502  1.00  0.00           H  
HETATM   58  H6  UNL     1       4.841   3.393  -0.776  1.00  0.00           H  
HETATM   59  H7  UNL     1       2.712   4.464  -0.455  1.00  0.00           H  
HETATM   60  H8  UNL     1      -1.256   0.564  -0.281  1.00  0.00           H  
HETATM   61  H9  UNL     1      -3.741   1.045  -0.695  1.00  0.00           H  
HETATM   62  H10 UNL     1      -4.428   2.446   1.109  1.00  0.00           H  
HETATM   63  H11 UNL     1      -4.851   1.090   2.140  1.00  0.00           H  
HETATM   64  H12 UNL     1      -6.887  -0.347   0.884  1.00  0.00           H  
HETATM   65  H13 UNL     1      -7.352   2.471  -1.485  1.00  0.00           H  
HETATM   66  H14 UNL     1      -8.966   1.831  -3.411  1.00  0.00           H  
HETATM   67  H15 UNL     1      -8.822   0.145  -2.814  1.00  0.00           H  
HETATM   68  H16 UNL     1      -7.364   0.935  -3.430  1.00  0.00           H  
HETATM   69  H17 UNL     1     -10.062   1.158  -0.864  1.00  0.00           H  
HETATM   70  H18 UNL     1     -10.317   3.677  -0.899  1.00  0.00           H  
HETATM   71  H19 UNL     1      -8.362   3.171   0.714  1.00  0.00           H  
HETATM   72  H20 UNL     1     -10.921   1.882   0.973  1.00  0.00           H  
HETATM   73  H21 UNL     1      -8.344   1.084   2.328  1.00  0.00           H  
HETATM   74  H22 UNL     1      -9.144  -0.413   0.063  1.00  0.00           H  
HETATM   75  H23 UNL     1      -5.233  -0.906  -0.578  1.00  0.00           H  
HETATM   76  H24 UNL     1      -3.677  -1.316   1.835  1.00  0.00           H  
HETATM   77  H25 UNL     1      -3.149  -1.143  -1.711  1.00  0.00           H  
HETATM   78  H26 UNL     1      -4.366  -3.035  -1.470  1.00  0.00           H  
HETATM   79  H27 UNL     1      -1.855  -2.296   0.673  1.00  0.00           H  
HETATM   80  H28 UNL     1      -0.287  -0.899  -0.986  1.00  0.00           H  
HETATM   81  H29 UNL     1      -0.655  -1.905   2.862  1.00  0.00           H  
HETATM   82  H30 UNL     1      -1.217  -4.149   3.498  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.685  -7.136   2.534  1.00  0.00           H  
HETATM   84  H32 UNL     1       2.136  -5.701   1.357  1.00  0.00           H  
HETATM   85  H33 UNL     1       2.724  -3.371   0.679  1.00  0.00           H  
HETATM   86  H34 UNL     1       5.125  -0.721   0.170  1.00  0.00           H  
HETATM   87  H35 UNL     1       8.251   1.213  -2.624  1.00  0.00           H  
HETATM   88  H36 UNL     1       6.581  -1.040  -2.535  1.00  0.00           H  
HETATM   89  H37 UNL     1       9.842  -0.693  -2.931  1.00  0.00           H  
HETATM   90  H38 UNL     1       9.992  -1.911  -0.681  1.00  0.00           H  
HETATM   91  H39 UNL     1      10.872  -0.216  -0.375  1.00  0.00           H  
HETATM   92  H40 UNL     1      12.160   0.598  -1.851  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7    7   46
CONECT    7    8   58
CONECT    8    9   10   10
CONECT    9   59
CONECT   10   11   45
CONECT   11   12   12   13
CONECT   13   14   36   36
CONECT   14   15
CONECT   15   16   34   60
CONECT   16   17
CONECT   17   18   30   61
CONECT   18   19   62   63
CONECT   19   20
CONECT   20   21   28   64
CONECT   21   22
CONECT   22   23   24   65
CONECT   23   66   67   68
CONECT   24   25   26   69
CONECT   25   70
CONECT   26   27   28   71
CONECT   27   72
CONECT   28   29   73
CONECT   29   74
CONECT   30   31   32   75
CONECT   31   76
CONECT   32   33   34   77
CONECT   33   78
CONECT   34   35   79
CONECT   35   80
CONECT   36   37   44
CONECT   37   38   38   43
CONECT   38   39   81
CONECT   39   40   40   82
CONECT   40   41   42
CONECT   41   83
CONECT   42   43   43   84
CONECT   43   85
CONECT   44   45
CONECT   45   46   46
CONECT   46   86
CONECT   47   48   49   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   91
CONECT   52   92
END

HMDB0302847
     RDKit          3D
Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside
 92 97  0  0  0  0  0  0  0  0999 V2000
   10.2853    2.0662    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    1.4240   -0.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4428    0.6653    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4229    0.4130   -0.7613 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4990    1.4542   -0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781    1.3523   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    2.4855   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    2.4643   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    3.6147   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    1.2708    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516    1.1860    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    2.2123    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -0.0468    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -0.0894    1.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -0.0812    0.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7900    0.5655    1.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    0.5625    0.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9346    1.4189    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711    1.6194    0.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1260    0.6987    0.5279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4675    0.5000   -0.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0099    1.6017   -1.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3114    1.1409   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3382    2.0093   -0.8270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7932    3.1141   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0445    2.3007    0.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2531    2.5256    1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325    1.0484    1.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3066   -0.0087    0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.8549    0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4776   -1.5630    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -1.6002   -0.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6138   -2.9258   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -1.4388    0.0175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9810   -1.6225   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -1.1476    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -2.4812    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.7112    2.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -4.0271    2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -5.0688    2.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -6.3839    2.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -4.8424    1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630   -3.5549    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -0.9992    0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    0.1232    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    0.2147    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798    0.2337   -2.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3248   -0.5660   -2.9792 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -0.4554   -1.9340 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1959   -1.6461   -1.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480    0.4231   -1.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2591    1.0460   -1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5448    3.0994    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013    2.1649    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1714    1.4661    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005    2.2144   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -0.5564   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    3.3934   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    4.4636   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    0.5643   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    1.0453   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    2.4461    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    1.0896    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865   -0.3469    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3515    2.4706   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9657    1.8306   -3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8225    0.1453   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3642    0.9351   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0617    1.1583   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3173    3.6773   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3617    3.1709    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9206    1.8825    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3442    1.0842    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1436   -0.4131    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -0.9063   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -1.3156    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -1.1431   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -3.0346   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -2.2956    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -0.8986   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -1.9053    2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -4.1486    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -7.1358    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -5.7005    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237   -3.3715    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1255   -0.7214    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509    1.2132   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5809   -1.0399   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420   -0.6930   -2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920   -1.9108   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725   -0.2159   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1602    0.5977   -1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 13 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 36 44  1  0
 44 45  1  0
 45 46  2  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 46  6  1  0
 45 10  1  0
 34 15  1  0
 43 37  1  0
 28 20  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  6
  4 57  1  1
  7 58  1  0
  9 59  1  0
 15 60  1  6
 17 61  1  6
 18 62  1  0
 18 63  1  0
 20 64  1  1
 22 65  1  6
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  1
 25 70  1  0
 26 71  1  6
 27 72  1  0
 28 73  1  1
 29 74  1  0
 30 75  1  6
 31 76  1  0
 32 77  1  6
 33 78  1  0
 34 79  1  1
 35 80  1  0
 38 81  1  0
 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 46 86  1  0
 47 87  1  6
 48 88  1  0
 49 89  1  6
 50 90  1  0
 51 91  1  1
 52 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempherol-3-O-robinoside-7-O-rhamnoside	ChEBI
Kaempferol 3-O-b-robinoside 7-O-a-L-rhamnopyranoside	Generator
Kaempferol 3-O-β-robinoside 7-O-α-L-rhamnopyranoside	Generator

Chemical Formula

C₃₃H₄₀O₁₉

Average Molecular Weight

740.6593

Monoisotopic Molecular Weight

740.216379098

IUPAC Name

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

Traditional Name

robinin

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

InChI Key

PEFASEPMJYRQBW-HKWQTAEVSA-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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:8878 )
glycosyloxyflavone (CHEBI:8878 )
flavonols (C10178 )

Ontology

Not Available

Common bean (FooDB: FOOD00134)

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	-0.26	ALOGPS
logP	-1.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.76 m³·mol⁻¹	ChemAxon
Polarizability	71.44 Å³	ChemAxon
Number of Rings	6	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]+	251.873	32859911
AllCCS	[M+H-H2O]+	251.522	32859911
AllCCS	[M+Na]+	252.226	32859911
AllCCS	[M+NH4]+	252.154	32859911
AllCCS	[M-H]-	246.777	32859911
AllCCS	[M+Na-2H]-	250.594	32859911
AllCCS	[M+HCOO]-	254.883	32859911
DeepCCS	[M+H]+	251.187	30932474
DeepCCS	[M-H]-	249.534	30932474
DeepCCS	[M-2H]-	283.57	30932474
DeepCCS	[M+Na]+	257.344	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside LC-ESI-IT 51V, positive-QTOF	splash10-001u-0050970000-8efe831b499287d9f0d7	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 10V, Positive-QTOF	splash10-00wm-0140890700-2c4eb9eba9862ac83a1e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 20V, Positive-QTOF	splash10-000j-0190640000-db3533fb6c5cb1ed9b5c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 40V, Positive-QTOF	splash10-000i-0290210000-8299d15ef6a5564aec0e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 10V, Negative-QTOF	splash10-000l-3414564900-9d01ec59f914d436b69c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 20V, Negative-QTOF	splash10-03na-4953871400-0799865ba43f3bd19cab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 40V, Negative-QTOF	splash10-001r-2493400000-0f134e38a29a5c5d4aa0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 10V, Positive-QTOF	splash10-001i-0000900200-996ab5f48cf12018467e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 20V, Positive-QTOF	splash10-000x-0000900900-e1324d510b24aaa4cfe0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 40V, Positive-QTOF	splash10-001i-0000900000-fa0a1381502338409394	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 10V, Negative-QTOF	splash10-000i-0000000900-f0058e4130bf776e99d5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 20V, Negative-QTOF	splash10-0019-0000500900-2ec4b4ddb6316e3d0fc1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside 40V, Negative-QTOF	splash10-001i-0000900000-ac239bcf92abd2356870	2021-10-21	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

Not Available

BiGG ID

Not Available

Wikipedia Link

Robinin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

8878

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698951

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside (HMDB0302847)

MOL for HMDB0302847 (Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

3D MOL for HMDB0302847 (Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

3D SDF for HMDB0302847 (Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

3D-SDF for HMDB0302847 (Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

PDB for HMDB0302847 (Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

3D PDB for HMDB0302847 (Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

SMILES for HMDB0302847 (Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

INCHI for HMDB0302847 (Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

Structure for HMDB0302847 (Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

3D Structure for HMDB0302847 (Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra