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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:35:06 UTC

Update Date

2021-09-23 23:35:06 UTC

HMDB ID

HMDB0303137

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-O-sophoroside 7-O-glucuronide

Description

(2S,3S,4S,5R,6S)-6-[(3-{[(2R,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}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6S)-6-[(3-{[(2R,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}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

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


  Mrv0541 02241220402D          

 56 61  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
   -3.5479    4.9961    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
   -4.9770    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2625   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5480   -0.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5480    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2625    0.4587    0.0000 C   0  0  1  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
   -2.8336   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   -0.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -1.0072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5566   -0.5116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6560    0.3074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4149    0.6308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0745    0.1352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8335    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    1.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    0.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -2.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    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  1  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9782    1.2836    0.0000 C   0  0  1  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
   -9.9782    0.4586    0.0000 O   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
  -11.4071    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1216    2.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    3.7586    0.0000 O   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 20  1  0  0  0  0
  9 27  1  0  0  0  0
 12 19  1  0  0  0  0
  2 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 25 37  1  6  0  0  0
 24 28  1  1  0  0  0
 23 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  1  0  0  0
 33 40  1  6  0  0  0
 32 41  1  1  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 48 51  1  6  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 45 54  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END

HMDB0303137
     RDKit          3D
Quercetin 3-O-sophoroside 7-O-glucuronide
 94 99  0  0  0  0  0  0  0  0999 V2000
   10.2243    0.5993   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0603    1.6687    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    2.3547    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6461    2.1513    0.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7351    1.3104    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    0.9231    1.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8913   -0.0290    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    0.0723    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.1370    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    1.1568    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    2.2429    1.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.1317    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.1097    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0367    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -0.9619   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -0.9077   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.1651   -1.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7835   -0.9656   -2.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -0.3255   -3.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1572   -0.9415   -4.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -0.3171   -5.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    1.1236   -3.5494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8464    1.7531   -4.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    1.8312   -2.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4322    2.7846   -2.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    0.8422   -1.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5270    0.3088   -0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    0.7090    0.5561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9981   -0.3987    1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -0.1040    2.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8238   -1.2297    3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1091   -1.2818    2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    1.2162    3.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7053    2.1631    3.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    1.7398    1.9855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9129    1.3369    2.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802    1.4513    0.5824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1601    2.6159   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -1.9853   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -3.1535   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -3.9839   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -5.1495   -2.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -5.5675   -2.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -6.7404   -3.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.7740   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -5.1561   -1.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -3.5887   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -1.9241   -0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -0.9510   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.9638   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849    0.3115    2.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024   -0.4996    2.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.4908    3.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9286    1.1401    3.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    2.5704    2.1211 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5516    3.6965    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    1.8995    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159    3.1029    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    1.8335    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    1.9649    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    2.5670    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    0.4335   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -0.4885   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -0.7853   -5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -2.0375   -4.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.0518   -6.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.1885   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    2.6039   -4.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    2.3445   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    3.4541   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    1.4286   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    1.3646    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -0.1032    3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -2.2094    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584   -1.0208    4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8106   -1.4791    3.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976    1.0666    3.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    3.0545    3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6181    2.8637    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2502    0.8939    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    0.8057    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994    2.6058   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -3.6896   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -5.7916   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -7.3576   -3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -6.0091   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -3.0134   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -1.7889   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -0.2786    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   -0.7464    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    1.8776    3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.5007    4.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782    2.9528    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    4.0256    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 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
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
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 51 89  1  6
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 54 92  1  0
 55 93  1  1
 56 94  1  0
M  END


  Mrv0541 02241220402D          

 56 61  0  0  0  0            999 V2000
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   -0.6560    0.3074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4149    0.6308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2024   -0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9782    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6926    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9782    1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.2637    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  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
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 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 20  1  0  0  0  0
  9 27  1  0  0  0  0
 12 19  1  0  0  0  0
  2 50  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 25 37  1  6  0  0  0
 24 28  1  1  0  0  0
 23 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
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 33 40  1  6  0  0  0
 32 41  1  1  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 48 51  1  6  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 45 54  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303137

> <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=C(C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)/t14-,15-,17-,18-,20+,21+,22+,23+,24-,25-,28+,29-,31-,32+,33-/m1/s1

> <INCHI_KEY>
MBLCMVKVVNMTFV-FJZWYKRQSA-N

> <FORMULA>
C33H38O23

> <MOLECULAR_WEIGHT>
802.641

> <EXACT_MASS>
802.180387522

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
72.84558382104326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[(3-{[(2R,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}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-3.863464496999999

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.107126162463603

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.71958019801412

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73199864980434

> <JCHEM_POLAR_SURFACE_AREA>
381.9700000000001

> <JCHEM_REFRACTIVITY>
173.70060000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[(3-{[(2R,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}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303137
     RDKit          3D
Quercetin 3-O-sophoroside 7-O-glucuronide
 94 99  0  0  0  0  0  0  0  0999 V2000
   10.2243    0.5993   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0603    1.6687    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    2.3547    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6461    2.1513    0.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7351    1.3104    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    0.9231    1.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8913   -0.0290    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    0.0723    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.1370    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    1.1568    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    2.2429    1.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.1317    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.1097    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0367    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -0.9619   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -0.9077   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.1651   -1.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7835   -0.9656   -2.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -0.3255   -3.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.0495   -0.1040    2.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8238   -1.2297    3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1091   -1.2818    2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    1.2162    3.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7053    2.1631    3.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    1.7398    1.9855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9129    1.3369    2.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802    1.4513    0.5824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1601    2.6159   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -1.9853   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -3.1535   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -3.9839   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -5.1495   -2.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -5.5675   -2.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -6.7404   -3.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.7740   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -5.1561   -1.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -3.5887   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -1.9241   -0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -0.9510   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.9638   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849    0.3115    2.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024   -0.4996    2.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.4908    3.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9286    1.1401    3.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    2.5704    2.1211 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5516    3.6965    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    1.8995    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159    3.1029    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    1.8335    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    1.9649    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    2.5670    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    0.4335   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -0.4885   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -0.7853   -5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -2.0375   -4.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.0518   -6.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.1885   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    2.6039   -4.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    2.3445   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    3.4541   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    1.4286   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    1.3646    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -0.1032    3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -2.2094    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584   -1.0208    4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8106   -1.4791    3.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976    1.0666    3.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    3.0545    3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6181    2.8637    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2502    0.8939    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    0.8057    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994    2.6058   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -3.6896   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -5.7916   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -7.3576   -3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -6.0091   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -3.0134   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -1.7889   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -0.2786    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   -0.7464    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    1.8776    3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.5007    4.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782    2.9528    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    4.0256    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 33 35  1  0
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 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
 39 48  1  0
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 49 50  2  0
  6 51  1  0
 51 52  1  0
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 46 86  1  0
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 50 88  1  0
 51 89  1  6
 52 90  1  0
 53 91  1  1
 54 92  1  0
 55 93  1  1
 56 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-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      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.957  -2.224   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.957   0.856   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.957  -3.764   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.687  -1.276   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.270  -1.880   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.039  -0.955   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.225   0.574   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.641   1.177   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.872   0.252   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.827   2.706   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.007   1.499   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.378  -1.559   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.085  -3.409   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.668  -4.013   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -18.626   5.476   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -19.960   4.706   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -19.960   3.166   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.626   2.396   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.292   3.166   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.292   4.706   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -15.959   2.396   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -18.626   0.856   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -21.293   2.396   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -21.293   5.476   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -22.627   4.706   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -21.293   7.016   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   50                                                  
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   27                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   37                                                  
CONECT   26   21   25   27                                                  
CONECT   27    9   26                                                       
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   43                                                       
CONECT   31   32   36                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   25   36                                                       
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
CONECT   41   32   42                                                       
CONECT   42   41                                                            
CONECT   43   30                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   44   48   50                                                  
CONECT   50    2   49                                                       
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0303137
HETATM    1  O1  UNL     1      10.224   0.599  -0.114  1.00  0.00           O  
HETATM    2  C1  UNL     1      10.060   1.669   0.518  1.00  0.00           C  
HETATM    3  O2  UNL     1      11.140   2.355   1.001  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.646   2.151   0.714  1.00  0.00           C  
HETATM    5  O3  UNL     1       7.735   1.310   0.149  1.00  0.00           O  
HETATM    6  C3  UNL     1       6.723   0.923   1.034  1.00  0.00           C  
HETATM    7  O4  UNL     1       5.891  -0.029   0.512  1.00  0.00           O  
HETATM    8  C4  UNL     1       4.514   0.072   0.470  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.810   1.137   0.979  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.405   1.157   0.890  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.794   2.243   1.416  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.718   0.132   0.304  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.355   0.110   0.190  1.00  0.00           C  
HETATM   14  O6  UNL     1      -0.358   1.037   0.624  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.333  -0.962  -0.426  1.00  0.00           C  
HETATM   16  O7  UNL     1      -1.714  -0.908  -0.511  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.290  -0.165  -1.533  1.00  0.00           C  
HETATM   18  O8  UNL     1      -2.784  -0.966  -2.542  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.551  -0.325  -3.482  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.157  -0.941  -4.838  1.00  0.00           C  
HETATM   21  O9  UNL     1      -3.918  -0.317  -5.838  1.00  0.00           O  
HETATM   22  C13 UNL     1      -3.166   1.124  -3.549  1.00  0.00           C  
HETATM   23  O10 UNL     1      -3.846   1.753  -4.604  1.00  0.00           O  
HETATM   24  C14 UNL     1      -3.435   1.831  -2.239  1.00  0.00           C  
HETATM   25  O11 UNL     1      -2.432   2.785  -2.060  1.00  0.00           O  
HETATM   26  C15 UNL     1      -3.313   0.842  -1.064  1.00  0.00           C  
HETATM   27  O12 UNL     1      -4.527   0.309  -0.735  1.00  0.00           O  
HETATM   28  C16 UNL     1      -4.876   0.709   0.556  1.00  0.00           C  
HETATM   29  O13 UNL     1      -4.998  -0.399   1.388  1.00  0.00           O  
HETATM   30  C17 UNL     1      -5.050  -0.104   2.720  1.00  0.00           C  
HETATM   31  C18 UNL     1      -5.824  -1.230   3.410  1.00  0.00           C  
HETATM   32  O14 UNL     1      -7.109  -1.282   2.846  1.00  0.00           O  
HETATM   33  C19 UNL     1      -5.682   1.216   3.051  1.00  0.00           C  
HETATM   34  O15 UNL     1      -4.705   2.163   3.444  1.00  0.00           O  
HETATM   35  C20 UNL     1      -6.580   1.740   1.985  1.00  0.00           C  
HETATM   36  O16 UNL     1      -7.913   1.337   2.242  1.00  0.00           O  
HETATM   37  C21 UNL     1      -6.180   1.451   0.582  1.00  0.00           C  
HETATM   38  O17 UNL     1      -6.160   2.616  -0.184  1.00  0.00           O  
HETATM   39  C22 UNL     1       0.410  -1.985  -0.904  1.00  0.00           C  
HETATM   40  C23 UNL     1      -0.162  -3.154  -1.551  1.00  0.00           C  
HETATM   41  C24 UNL     1       0.719  -3.984  -2.270  1.00  0.00           C  
HETATM   42  C25 UNL     1       0.293  -5.149  -2.867  1.00  0.00           C  
HETATM   43  C26 UNL     1      -1.009  -5.567  -2.796  1.00  0.00           C  
HETATM   44  O18 UNL     1      -1.479  -6.740  -3.388  1.00  0.00           O  
HETATM   45  C27 UNL     1      -1.891  -4.774  -2.098  1.00  0.00           C  
HETATM   46  O19 UNL     1      -3.221  -5.156  -1.998  1.00  0.00           O  
HETATM   47  C28 UNL     1      -1.445  -3.589  -1.493  1.00  0.00           C  
HETATM   48  O20 UNL     1       1.743  -1.924  -0.774  1.00  0.00           O  
HETATM   49  C29 UNL     1       2.395  -0.951  -0.216  1.00  0.00           C  
HETATM   50  C30 UNL     1       3.775  -0.964  -0.125  1.00  0.00           C  
HETATM   51  C31 UNL     1       7.485   0.311   2.228  1.00  0.00           C  
HETATM   52  O21 UNL     1       6.602  -0.500   2.940  1.00  0.00           O  
HETATM   53  C32 UNL     1       7.952   1.491   3.052  1.00  0.00           C  
HETATM   54  O22 UNL     1       8.929   1.140   3.982  1.00  0.00           O  
HETATM   55  C33 UNL     1       8.395   2.570   2.121  1.00  0.00           C  
HETATM   56  O23 UNL     1       7.552   3.696   2.162  1.00  0.00           O  
HETATM   57  H1  UNL     1      12.039   1.900   1.038  1.00  0.00           H  
HETATM   58  H2  UNL     1       8.616   3.103   0.100  1.00  0.00           H  
HETATM   59  H3  UNL     1       6.253   1.833   1.386  1.00  0.00           H  
HETATM   60  H4  UNL     1       4.327   1.965   1.451  1.00  0.00           H  
HETATM   61  H5  UNL     1       0.885   2.567   1.523  1.00  0.00           H  
HETATM   62  H6  UNL     1      -1.463   0.433  -2.032  1.00  0.00           H  
HETATM   63  H7  UNL     1      -4.629  -0.488  -3.291  1.00  0.00           H  
HETATM   64  H8  UNL     1      -2.061  -0.785  -5.004  1.00  0.00           H  
HETATM   65  H9  UNL     1      -3.318  -2.037  -4.842  1.00  0.00           H  
HETATM   66  H10 UNL     1      -3.261   0.052  -6.499  1.00  0.00           H  
HETATM   67  H11 UNL     1      -2.088   1.189  -3.795  1.00  0.00           H  
HETATM   68  H12 UNL     1      -3.339   2.604  -4.768  1.00  0.00           H  
HETATM   69  H13 UNL     1      -4.391   2.345  -2.259  1.00  0.00           H  
HETATM   70  H14 UNL     1      -2.677   3.454  -1.349  1.00  0.00           H  
HETATM   71  H15 UNL     1      -2.923   1.429  -0.218  1.00  0.00           H  
HETATM   72  H16 UNL     1      -4.099   1.365   1.013  1.00  0.00           H  
HETATM   73  H17 UNL     1      -4.017  -0.103   3.163  1.00  0.00           H  
HETATM   74  H18 UNL     1      -5.343  -2.209   3.235  1.00  0.00           H  
HETATM   75  H19 UNL     1      -5.958  -1.021   4.479  1.00  0.00           H  
HETATM   76  H20 UNL     1      -7.811  -1.479   3.506  1.00  0.00           H  
HETATM   77  H21 UNL     1      -6.298   1.067   3.971  1.00  0.00           H  
HETATM   78  H22 UNL     1      -5.110   3.055   3.519  1.00  0.00           H  
HETATM   79  H23 UNL     1      -6.618   2.864   2.120  1.00  0.00           H  
HETATM   80  H24 UNL     1      -8.250   0.894   1.402  1.00  0.00           H  
HETATM   81  H25 UNL     1      -6.987   0.806   0.133  1.00  0.00           H  
HETATM   82  H26 UNL     1      -6.799   2.606  -0.937  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.757  -3.690  -2.351  1.00  0.00           H  
HETATM   84  H28 UNL     1       0.982  -5.792  -3.424  1.00  0.00           H  
HETATM   85  H29 UNL     1      -0.867  -7.358  -3.913  1.00  0.00           H  
HETATM   86  H30 UNL     1      -3.531  -6.009  -2.437  1.00  0.00           H  
HETATM   87  H31 UNL     1      -2.166  -3.013  -0.937  1.00  0.00           H  
HETATM   88  H32 UNL     1       4.351  -1.789  -0.515  1.00  0.00           H  
HETATM   89  H33 UNL     1       8.349  -0.279   1.867  1.00  0.00           H  
HETATM   90  H34 UNL     1       5.824  -0.746   2.403  1.00  0.00           H  
HETATM   91  H35 UNL     1       7.027   1.878   3.574  1.00  0.00           H  
HETATM   92  H36 UNL     1       8.487   0.501   4.618  1.00  0.00           H  
HETATM   93  H37 UNL     1       9.378   2.953   2.529  1.00  0.00           H  
HETATM   94  H38 UNL     1       7.571   4.026   3.098  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   57
CONECT    4    5   55   58
CONECT    5    6
CONECT    6    7   51   59
CONECT    7    8
CONECT    8    9    9   50
CONECT    9   10   60
CONECT   10   11   12   12
CONECT   11   61
CONECT   12   13   49
CONECT   13   14   14   15
CONECT   15   16   39   39
CONECT   16   17
CONECT   17   18   26   62
CONECT   18   19
CONECT   19   20   22   63
CONECT   20   21   64   65
CONECT   21   66
CONECT   22   23   24   67
CONECT   23   68
CONECT   24   25   26   69
CONECT   25   70
CONECT   26   27   71
CONECT   27   28
CONECT   28   29   37   72
CONECT   29   30
CONECT   30   31   33   73
CONECT   31   32   74   75
CONECT   32   76
CONECT   33   34   35   77
CONECT   34   78
CONECT   35   36   37   79
CONECT   36   80
CONECT   37   38   81
CONECT   38   82
CONECT   39   40   48
CONECT   40   41   41   47
CONECT   41   42   83
CONECT   42   43   43   84
CONECT   43   44   45
CONECT   44   85
CONECT   45   46   47   47
CONECT   46   86
CONECT   47   87
CONECT   48   49
CONECT   49   50   50
CONECT   50   88
CONECT   51   52   53   89
CONECT   52   90
CONECT   53   54   55   91
CONECT   54   92
CONECT   55   56   93
CONECT   56   94
END

HMDB0303137
     RDKit          3D
Quercetin 3-O-sophoroside 7-O-glucuronide
 94 99  0  0  0  0  0  0  0  0999 V2000
   10.2243    0.5993   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0603    1.6687    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    2.3547    1.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6461    2.1513    0.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7351    1.3104    0.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7231    0.9231    1.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8913   -0.0290    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    0.0723    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.1370    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    1.1568    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    2.2429    1.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.1317    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.1097    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0367    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -0.9619   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -0.9077   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.1651   -1.5333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7835   -0.9656   -2.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -0.3255   -3.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1572   -0.9415   -4.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -0.3171   -5.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    1.1236   -3.5494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8464    1.7531   -4.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    1.8312   -2.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4322    2.7846   -2.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127    0.8422   -1.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5270    0.3088   -0.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761    0.7090    0.5561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9981   -0.3987    1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -0.1040    2.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8238   -1.2297    3.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1091   -1.2818    2.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    1.2162    3.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7053    2.1631    3.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    1.7398    1.9855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9129    1.3369    2.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1802    1.4513    0.5824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1601    2.6159   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -1.9853   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -3.1535   -1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -3.9839   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -5.1495   -2.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -5.5675   -2.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -6.7404   -3.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915   -4.7740   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -5.1561   -1.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -3.5887   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -1.9241   -0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951   -0.9510   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -0.9638   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849    0.3115    2.2282 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024   -0.4996    2.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.4908    3.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9286    1.1401    3.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    2.5704    2.1211 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5516    3.6965    2.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    1.8995    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159    3.1029    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    1.8335    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    1.9649    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    2.5670    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628    0.4335   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292   -0.4885   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -0.7853   -5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -2.0375   -4.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    0.0518   -6.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.1885   -3.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    2.6039   -4.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    2.3445   -2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    3.4541   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9232    1.4286   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    1.3646    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -0.1032    3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427   -2.2094    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584   -1.0208    4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8106   -1.4791    3.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976    1.0666    3.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1095    3.0545    3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6181    2.8637    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2502    0.8939    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    0.8057    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994    2.6058   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -3.6896   -2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -5.7916   -3.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -7.3576   -3.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311   -6.0091   -2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -3.0134   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -1.7889   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -0.2786    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8239   -0.7464    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    1.8776    3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.5007    4.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782    2.9528    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    4.0256    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 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
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 15 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
 39 48  1  0
 48 49  1  0
 49 50  2  0
  6 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  4  1  0
 50  8  1  0
 49 12  1  0
 26 17  1  0
 37 28  1  0
 47 40  1  0
  3 57  1  0
  4 58  1  6
  6 59  1  1
  9 60  1  0
 11 61  1  0
 17 62  1  6
 19 63  1  1
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  6
 23 68  1  0
 24 69  1  6
 25 70  1  0
 26 71  1  1
 28 72  1  1
 30 73  1  1
 31 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  1
 34 78  1  0
 35 79  1  6
 36 80  1  0
 37 81  1  6
 38 82  1  0
 41 83  1  0
 42 84  1  0
 44 85  1  0
 46 86  1  0
 47 87  1  0
 50 88  1  0
 51 89  1  6
 52 90  1  0
 53 91  1  1
 54 92  1  0
 55 93  1  1
 56 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-6-[(3-{[(2R,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}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₃H₃₈O₂₃

Average Molecular Weight

802.641

Monoisotopic Molecular Weight

802.180387522

IUPAC Name

Traditional Name

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=C(C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)/t14-,15-,17-,18-,20+,21+,22+,23+,24-,25-,28+,29-,31-,32+,33-/m1/s1

InChI Key

MBLCMVKVVNMTFV-FJZWYKRQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	-0.85	ALOGPS
logP	-3.9	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	381.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.7 m³·mol⁻¹	ChemAxon
Polarizability	72.85 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]+	254.873	32859911
AllCCS	[M+H-H2O]+	254.767	32859911
AllCCS	[M+Na]+	254.928	32859911
AllCCS	[M+NH4]+	254.923	32859911
AllCCS	[M-H]-	258.626	32859911
AllCCS	[M+Na-2H]-	262.513	32859911
AllCCS	[M+HCOO]-	266.866	32859911
DeepCCS	[M+H]+	251.222	30932474
DeepCCS	[M-H]-	249.569	30932474
DeepCCS	[M-2H]-	283.604	30932474
DeepCCS	[M+Na]+	257.379	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 10V, Positive-QTOF	splash10-0h70-0201809310-5f25167c39d99d8ff41a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 20V, Positive-QTOF	splash10-0w4i-0205904000-42befd0b68b3321cbaec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 40V, Positive-QTOF	splash10-0ik9-1716901100-9725146f2848bd297f08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 10V, Negative-QTOF	splash10-0fc0-2701429640-fc7d2cf0547a391ac83c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 20V, Negative-QTOF	splash10-004i-1911615200-917cf4ef875536029886	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 40V, Negative-QTOF	splash10-004i-4911420000-9c013e874df21d1bc01a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 10V, Positive-QTOF	splash10-0fb9-0000009040-1a553e83e75e7fa741e8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 20V, Positive-QTOF	splash10-004i-0000009010-95fbed78a31726d73970	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 40V, Positive-QTOF	splash10-004i-0000009000-ab1396fbffcfda32d16e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 10V, Negative-QTOF	splash10-0udi-0000000090-a669e83aa9a720348623	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 20V, Negative-QTOF	splash10-0udi-0000005090-43dad6ac175b768aa906	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-sophoroside 7-O-glucuronide 40V, Negative-QTOF	splash10-004i-0000009010-f4739640fc24bf936f0d	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

FDB007908

KNApSAcK ID

Not Available

Chemspider ID

59696453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Quercetin 3-O-sophoroside 7-O-glucuronide (HMDB0303137)

MOL for HMDB0303137 (Quercetin 3-O-sophoroside 7-O-glucuronide)

3D MOL for HMDB0303137 (Quercetin 3-O-sophoroside 7-O-glucuronide)

3D SDF for HMDB0303137 (Quercetin 3-O-sophoroside 7-O-glucuronide)

3D-SDF for HMDB0303137 (Quercetin 3-O-sophoroside 7-O-glucuronide)

PDB for HMDB0303137 (Quercetin 3-O-sophoroside 7-O-glucuronide)

3D PDB for HMDB0303137 (Quercetin 3-O-sophoroside 7-O-glucuronide)

SMILES for HMDB0303137 (Quercetin 3-O-sophoroside 7-O-glucuronide)

INCHI for HMDB0303137 (Quercetin 3-O-sophoroside 7-O-glucuronide)

Structure for HMDB0303137 (Quercetin 3-O-sophoroside 7-O-glucuronide)

3D Structure for HMDB0303137 (Quercetin 3-O-sophoroside 7-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra