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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:41 UTC

Update Date

2022-03-07 02:53:04 UTC

HMDB ID

HMDB0031656

Secondary Accession Numbers

HMDB31656

Metabolite Identification

Common Name

Jaceidin 4'-glucuronide

Description

Jaceidin 4'-glucuronide belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Jaceidin 4'-glucuronide is found, on average, in the highest concentration within spinaches (Spinacia oleracea). Jaceidin 4'-glucuronide has also been detected, but not quantified in, green vegetables. This could make jaceidin 4'-glucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Jaceidin 4'-glucuronide.

Structure

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


  Mrv0541 02241221522D          

 38 41  0  0  0  0            999 V2000
   -1.4883   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    2.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    2.9598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9865    3.6743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5740    4.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7490    4.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3365    3.6743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3365    5.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    2.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    5.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    2.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    1.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 20  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 30 14  1  1  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 26 32  1  1  0  0  0
 27 33  1  6  0  0  0
 28 34  1  1  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0031656
     RDKit          3D
Jaceidin 4'-glucuronide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.2738   -1.0527   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -0.7785   -1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -0.5365   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -1.4067   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -1.0842   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -1.9264   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -1.7257    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -2.4514    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -2.1377    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -2.8691    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -2.5960    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -3.8823    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -4.6477    0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614   -4.4114   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -4.1519   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -5.1305   -1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -3.4151   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -3.6620   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -4.5569   -2.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -2.9167   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -3.1684   -2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.4986   -3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.1325    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    1.0149    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.6828   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.5203   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    2.7426    0.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6982    2.5271    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    3.6707    2.4664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0441    3.4233    3.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210    2.2926    4.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    4.4470    4.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    4.8248    1.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5252    5.9431    1.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    4.4141    0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9627    3.6645    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    3.7968   -0.3503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7724    4.7985   -0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121   -1.9924   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -1.2515   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.2114   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -2.3495   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -1.3517    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -1.8775    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483   -3.9545   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -3.8484    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   -5.4120   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -5.5947   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -1.5294   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -2.3090   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -3.1103   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.3865    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    1.9398    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    3.1346    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    3.9293    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826    5.4097    4.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    5.0202    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    5.6294    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    5.4056   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369    2.6960    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    3.3805   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    5.6677   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 25  3  1  0
 37 27  1  0
 20  6  2  0
 17  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  1
 29 55  1  1
 32 56  1  0
 33 57  1  1
 34 58  1  0
 35 59  1  6
 36 60  1  0
 37 61  1  6
 38 62  1  0
M  END


  Mrv0541 02241221522D          

 38 41  0  0  0  0            999 V2000
   -1.4883   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    2.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    2.9598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9865    3.6743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5740    4.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7490    4.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3365    3.6743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3365    5.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    2.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    5.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    2.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    1.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318    1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 20  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 20 21  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 30 14  1  1  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 26 32  1  1  0  0  0
 27 33  1  6  0  0  0
 28 34  1  1  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031656

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1

> <INCHI_KEY>
IXUDTZUOBGRRSD-NKUGBYDDSA-N

> <FORMULA>
C24H24O14

> <MOLECULAR_WEIGHT>
536.439

> <EXACT_MASS>
536.116605476

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
50.899472936250454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.309556088333333

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.966971849710865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0578068641926737

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976063914

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
124.57069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031656
     RDKit          3D
Jaceidin 4'-glucuronide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.2738   -1.0527   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -0.7785   -1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -0.5365   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -1.4067   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -1.0842   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -1.9264   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -1.7257    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -2.4514    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -2.1377    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -2.8691    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -2.5960    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -3.8823    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -4.6477    0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614   -4.4114   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -4.1519   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -5.1305   -1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -3.4151   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -3.6620   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -4.5569   -2.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -2.9167   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -3.1684   -2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.4986   -3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.1325    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    1.0149    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.6828   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.5203   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    2.7426    0.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6982    2.5271    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    3.6707    2.4664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0441    3.4233    3.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210    2.2926    4.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    4.4470    4.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    4.8248    1.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5252    5.9431    1.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    4.4141    0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9627    3.6645    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    3.7968   -0.3503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7724    4.7985   -0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121   -1.9924   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -1.2515   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.2114   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -2.3495   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -1.3517    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -1.8775    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483   -3.9545   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -3.8484    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   -5.4120   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -5.5947   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -1.5294   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -2.3090   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -3.1103   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.3865    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    1.9398    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    3.1346    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    3.9293    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826    5.4097    4.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    5.0202    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    5.6294    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    5.4056   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369    2.6960    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    3.3805   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    5.6677   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 25  3  1  0
 37 27  1  0
 20  6  2  0
 17  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  1
 29 55  1  1
 32 56  1  0
 33 57  1  1
 34 58  1  0
 35 59  1  6
 36 60  1  0
 37 61  1  6
 38 62  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  O   UNK     0      -2.778  -0.068   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.778   1.474   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.110  -0.068   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.110   1.471   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.444   2.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.444   3.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.778   4.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.887   6.859   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.553   6.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.555   4.552   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.887   3.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.221   4.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.221   6.089   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.555   6.859   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.113   4.550   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.222   3.783   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.222   2.241   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.555   1.471   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.889   2.242   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.112   2.241   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.112   3.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.577   4.256   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.887   8.399   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.221   9.169   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.865   5.525   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.405   5.525   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.175   6.859   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.405   8.192   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.865   8.192   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.095   6.859   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.095   9.526   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.175   4.191   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.715   6.859   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.175   9.526   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.715   4.191   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.405   2.858   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.445   1.470   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.779   2.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1   20    5                                                  
CONECT    3    4                                                            
CONECT    4    3    5   17                                                  
CONECT    5    2    4    6                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6   21                                                       
CONECT    8    9   13   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   30                                                       
CONECT   15    6   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17    4   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    2   21   37                                                  
CONECT   21    7   22   20                                                  
CONECT   22   21                                                            
CONECT   23    8   24                                                       
CONECT   24   23                                                            
CONECT   25   26   30                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   14   25   29                                                  
CONECT   31   29                                                            
CONECT   32   26   35   36                                                  
CONECT   33   27                                                            
CONECT   34   28                                                            
CONECT   35   32                                                            
CONECT   36   32                                                            
CONECT   37   20   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0031656
HETATM    1  C1  UNL     1      -4.274  -1.053  -2.060  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.148  -0.779  -1.519  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.008  -0.536  -0.990  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.892  -1.407  -1.053  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.275  -1.084  -0.477  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.489  -1.926  -0.535  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.441  -1.726   0.345  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.560  -2.451   0.355  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.485  -2.138   1.342  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.645  -2.869   1.379  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.607  -2.596   2.348  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.915  -3.882   0.485  1.00  0.00           C  
HETATM   13  O4  UNL     1       7.034  -4.648   0.468  1.00  0.00           O  
HETATM   14  C10 UNL     1       8.261  -4.411  -0.133  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.937  -4.152  -0.501  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.188  -5.131  -1.380  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.763  -3.415  -0.539  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.790  -3.662  -1.489  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.922  -4.557  -2.360  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.617  -2.917  -1.511  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.650  -3.168  -2.474  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.689  -2.499  -3.737  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.429   0.132   0.211  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.639   1.015   0.298  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.821   0.683  -0.286  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.929   1.520  -0.229  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.999   2.743   0.447  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.698   2.527   1.650  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.597   3.671   2.466  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.044   3.423   3.825  1.00  0.00           C  
HETATM   31  O10 UNL     1      -4.421   2.293   4.205  1.00  0.00           O  
HETATM   32  O11 UNL     1      -4.064   4.447   4.760  1.00  0.00           O  
HETATM   33  C22 UNL     1      -4.320   4.825   1.792  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.525   5.943   1.780  1.00  0.00           O  
HETATM   35  C23 UNL     1      -4.814   4.414   0.426  1.00  0.00           C  
HETATM   36  O13 UNL     1      -5.963   3.664   0.440  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.677   3.797  -0.350  1.00  0.00           C  
HETATM   38  O14 UNL     1      -2.772   4.798  -0.779  1.00  0.00           O  
HETATM   39  H1  UNL     1      -4.812  -1.992  -1.668  1.00  0.00           H  
HETATM   40  H2  UNL     1      -4.267  -1.251  -3.188  1.00  0.00           H  
HETATM   41  H3  UNL     1      -5.033  -0.211  -1.982  1.00  0.00           H  
HETATM   42  H4  UNL     1      -1.101  -2.350  -1.569  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.275  -1.352   2.021  1.00  0.00           H  
HETATM   44  H6  UNL     1       6.515  -1.877   3.061  1.00  0.00           H  
HETATM   45  H7  UNL     1       8.248  -3.955  -1.119  1.00  0.00           H  
HETATM   46  H8  UNL     1       8.965  -3.848   0.549  1.00  0.00           H  
HETATM   47  H9  UNL     1       8.777  -5.412  -0.239  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.843  -5.595  -2.126  1.00  0.00           H  
HETATM   49  H11 UNL     1       1.176  -1.529  -3.574  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.363  -2.309  -4.018  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.219  -3.110  -4.479  1.00  0.00           H  
HETATM   52  H14 UNL     1       1.365   0.387   0.655  1.00  0.00           H  
HETATM   53  H15 UNL     1      -0.472   1.940   0.832  1.00  0.00           H  
HETATM   54  H16 UNL     1      -2.002   3.135   0.776  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.518   3.929   2.469  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.083   5.410   4.515  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.219   5.020   2.427  1.00  0.00           H  
HETATM   58  H20 UNL     1      -2.570   5.629   1.688  1.00  0.00           H  
HETATM   59  H21 UNL     1      -5.003   5.406  -0.105  1.00  0.00           H  
HETATM   60  H22 UNL     1      -5.737   2.696   0.531  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.082   3.381  -1.328  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.216   5.668  -0.749  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   42
CONECT    5    6   23   23
CONECT    6    7   20   20
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   43
CONECT   10   11   12   12
CONECT   11   44
CONECT   12   13   15
CONECT   13   14
CONECT   14   45   46   47
CONECT   15   16   17   17
CONECT   16   48
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   49   50   51
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   26
CONECT   26   27
CONECT   27   28   37   54
CONECT   28   29
CONECT   29   30   33   55
CONECT   30   31   31   32
CONECT   32   56
CONECT   33   34   35   57
CONECT   34   58
CONECT   35   36   37   59
CONECT   36   60
CONECT   37   38   61
CONECT   38   62
END

HMDB0031656
     RDKit          3D
Jaceidin 4'-glucuronide
 62 65  0  0  0  0  0  0  0  0999 V2000
   -4.2738   -1.0527   -2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484   -0.7785   -1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -0.5365   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -1.4067   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -1.0842   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -1.9264   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -1.7257    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -2.4514    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -2.1377    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454   -2.8691    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -2.5960    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -3.8823    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0340   -4.6477    0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2614   -4.4114   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -4.1519   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -5.1305   -1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -3.4151   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -3.6620   -1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -4.5569   -2.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -2.9167   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -3.1684   -2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.4986   -3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.1325    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    1.0149    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.6828   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.5203   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    2.7426    0.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6982    2.5271    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    3.6707    2.4664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0441    3.4233    3.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210    2.2926    4.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    4.4470    4.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    4.8248    1.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5252    5.9431    1.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    4.4141    0.4256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9627    3.6645    0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    3.7968   -0.3503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7724    4.7985   -0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8121   -1.9924   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -1.2515   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -0.2114   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -2.3495   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -1.3517    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -1.8775    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483   -3.9545   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -3.8484    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770   -5.4120   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -5.5947   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -1.5294   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -2.3090   -4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -3.1103   -4.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.3865    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    1.9398    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018    3.1346    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    3.9293    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826    5.4097    4.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    5.0202    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    5.6294    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    5.4056   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369    2.6960    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    3.3805   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2163    5.6677   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  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  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 25  3  1  0
 37 27  1  0
 20  6  2  0
 17  8  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 27 54  1  1
 29 55  1  1
 32 56  1  0
 33 57  1  1
 34 58  1  0
 35 59  1  6
 36 60  1  0
 37 61  1  6
 38 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Jaceidin 4'-O-glucuronide	HMDB
(2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₄H₂₄O₁₄

Average Molecular Weight

536.439

Monoisotopic Molecular Weight

536.116605476

IUPAC Name

(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

InChI Identifier

InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1

InChI Key

IXUDTZUOBGRRSD-NKUGBYDDSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-4p-o-glucuronide
3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
3-methoxychromone
Glucuronic acid or derivatives
Hexose monosaccharide
Chromone
O-glycosyl compound
Glycosyl compound
1-benzopyran
Benzopyran
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Hydroxy acid
Monosaccharide
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0031656)

Organ

Liver (HMDB: HMDB0031656)
Kidney (HMDB: HMDB0031656)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031656)

Cellular substructure

Extracellular (HMDB: HMDB0031656)
Cytoplasm (HMDB: HMDB0031656)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031656)

Source

Endogenous

Endogenous (HMDB: HMDB0031656)

Plant

Plant (HMDB: HMDB0031656)

Exogenous

Food

Food (HMDB: HMDB0031656)

Vegetable

Leaf vegetable

Spinach (FooDB: FOOD00178)
Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0031656)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0031656)

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
Water Solubility	0.98 g/L	ALOGPS
logP	1.33	ALOGPS
logP	0.31	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.57 m³·mol⁻¹	ChemAxon
Polarizability	50.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	211.98	30932474
DeepCCS	[M-H]-	210.155	30932474
DeepCCS	[M-2H]-	243.549	30932474
DeepCCS	[M+Na]+	217.586	30932474
AllCCS	[M+H]+	219.9	32859911
AllCCS	[M+H-H2O]+	218.1	32859911
AllCCS	[M+NH4]+	221.6	32859911
AllCCS	[M+Na]+	222.1	32859911
AllCCS	[M-H]-	218.9	32859911
AllCCS	[M+Na-2H]-	220.3	32859911
AllCCS	[M+HCOO]-	222.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.69 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2737 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	79.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2190.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	405.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	456.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	264.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	788.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	460.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1406.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	395.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	279.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	187.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Jaceidin 4'-glucuronide	COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	6331.1	Standard polar	33892256
Jaceidin 4'-glucuronide	COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	4257.2	Standard non polar	33892256
Jaceidin 4'-glucuronide	COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	4598.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Jaceidin 4'-glucuronide,1TMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4356.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4350.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4358.7	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TMS,isomer #4	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4387.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TMS,isomer #5	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4353.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TMS,isomer #6	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4335.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4240.7	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #10	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4239.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #11	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4204.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #12	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4287.6	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #13	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4279.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #14	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4241.3	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #15	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4241.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4204.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4286.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #4	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4243.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #5	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4260.3	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #6	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4229.6	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #7	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4190.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #8	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4269.6	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TMS,isomer #9	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4240.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4164.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #10	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4203.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #11	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4148.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #12	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4196.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #13	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4178.6	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #14	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4149.0	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #15	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4134.0	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #16	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4200.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #17	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4157.5	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #18	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4215.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #19	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4172.3	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4218.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #20	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4184.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4181.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #4	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4195.7	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #5	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4175.0	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #6	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4143.0	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #7	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4157.5	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #8	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4203.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TMS,isomer #9	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4235.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4163.5	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #10	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4194.6	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #11	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4134.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #12	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4128.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #13	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4173.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #14	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4128.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #15	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4161.0	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4140.3	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4148.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #4	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4180.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #5	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4215.7	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #6	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4171.3	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #7	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4133.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #8	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4167.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,4TMS,isomer #9	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4131.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,5TMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	4138.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,5TMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	4170.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,5TMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4143.3	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,5TMS,isomer #4	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4204.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,5TMS,isomer #5	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4147.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,5TMS,isomer #6	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4136.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TBDMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4620.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TBDMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4625.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TBDMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4639.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TBDMS,isomer #4	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4665.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TBDMS,isomer #5	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4631.0	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,1TBDMS,isomer #6	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4620.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4731.7	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #10	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4745.6	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #11	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4717.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #12	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4774.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #13	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4756.6	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #14	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4721.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #15	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4735.6	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4705.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4762.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #4	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4748.7	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #5	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4773.2	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #6	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4737.7	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #7	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4705.5	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #8	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4758.7	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,2TBDMS,isomer #9	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4761.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #1	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4825.7	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #10	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4892.3	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #11	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4809.1	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #12	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4858.3	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #13	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4870.2	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #14	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4783.7	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #15	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4797.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #16	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4867.0	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #17	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4824.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #18	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4878.2	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #19	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4808.2	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #2	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4871.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #20	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	4831.6	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #3	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4868.8	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #4	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4881.4	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #5	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4802.2	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #6	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4801.5	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #7	COC1=CC(C2=C(OC)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4816.9	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #8	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4861.6	Semi standard non polar	33892256
Jaceidin 4'-glucuronide,3TBDMS,isomer #9	COC1=CC(C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4898.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-07y3-9002630000-68f0be755b02cbb502ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (2 TMS) - 70eV, Positive	splash10-02t9-9410218000-31e492adbd0c366ae1e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Jaceidin 4'-glucuronide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 10V, Positive-QTOF	splash10-03y0-0008090000-9a47a3fd6c17f2c9f409	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 20V, Positive-QTOF	splash10-03di-0109010000-a573faf7e239c464835f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 40V, Positive-QTOF	splash10-0002-1319000000-3b3be9dd2d2119cab4da	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 10V, Negative-QTOF	splash10-052r-1206490000-332eb4ba8032cc2e6332	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 20V, Negative-QTOF	splash10-052f-1109320000-d3677ef52e0734cbbc5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 40V, Negative-QTOF	splash10-052f-2219000000-4af24c534a8d34fc7008	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 10V, Negative-QTOF	splash10-000i-0000090000-1dc52b8bb350a137df26	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 20V, Negative-QTOF	splash10-000i-0310090000-e1cd0045e27344b3840f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 40V, Negative-QTOF	splash10-014j-1934110000-8df70b90199b9881900e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 10V, Positive-QTOF	splash10-000i-0000090000-f6a54b7cc42247bc380d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 20V, Positive-QTOF	splash10-000i-0000090000-6c95a082eee3e9fcd2b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Jaceidin 4'-glucuronide 40V, Positive-QTOF	splash10-001i-1911030000-66348017dea006817490	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21722026

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
(). Masakazu A, Kawasaki T: Three highly oxygenated flavone glucuronides in leaves of Spinacia oleracea. Phytochemistry. 1984 Aug;23(9):2043-47. [Structure]. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Showing metabocard for Jaceidin 4'-glucuronide (HMDB0031656)

MOL for HMDB0031656 (Jaceidin 4'-glucuronide)

3D MOL for HMDB0031656 (Jaceidin 4'-glucuronide)

3D SDF for HMDB0031656 (Jaceidin 4'-glucuronide)

3D-SDF for HMDB0031656 (Jaceidin 4'-glucuronide)

PDB for HMDB0031656 (Jaceidin 4'-glucuronide)

3D PDB for HMDB0031656 (Jaceidin 4'-glucuronide)

SMILES for HMDB0031656 (Jaceidin 4'-glucuronide)

INCHI for HMDB0031656 (Jaceidin 4'-glucuronide)

Structure for HMDB0031656 (Jaceidin 4'-glucuronide)

3D Structure for HMDB0031656 (Jaceidin 4'-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes