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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:00:45 UTC

Update Date

2021-09-23 19:00:45 UTC

HMDB ID

HMDB0302597

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Luteolin 7-glucuronylglucoside

Description

(2S,3S,4S,5R,6R)-6-{[(2S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(2S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

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


  Mrv0541 02241220382D          

 43 47  0  0  0  0            999 V2000
   -4.4319    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    4.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754    0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898    0.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2898   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754   -0.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8609   -0.2743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8609    0.5507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1464   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754   -1.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188    0.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9314    1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7559    1.3345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1923    0.6344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8043   -0.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9797   -0.1215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5433    0.5786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5916   -0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2407   -0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0169    0.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1440    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9685    2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7076    2.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 17  1  0  0  0  0
 20  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 19  1  0  0  0  0
 26 20  1  1  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 29 31  1  0  0  0  0
 15 30  1  0  0  0  0
 37 31  1  1  0  0  0
 32 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  1  0  0  0
 34 35  1  0  0  0  0
 34 40  1  6  0  0  0
 35 36  1  0  0  0  0
 35 39  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END

HMDB0302597
     RDKit          3D
Luteolin 7-glucuronylglucoside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -6.9406   -0.3093   -3.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5733   -1.0494   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8032   -1.5273   -2.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611   -1.4203   -1.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8389   -0.8135   -1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -1.2284    0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3018   -0.1544    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.4386    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.7289    0.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5647    1.9840   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    2.3466   -1.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4501    1.2087   -2.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    2.6183   -0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3982    3.7954    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    1.4826    0.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4699    0.9928    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.3295    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.0896    1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -0.8698    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -0.1252    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979   -0.6263    0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    0.0746    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -0.5421    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -1.8619    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -2.4918    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   -1.8062    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715   -2.4093    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884   -0.4860   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    0.2355   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355    0.1407   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    1.3689   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    1.9379   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    3.1132   -0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    1.1535   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    1.7460   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.9993   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    0.3771    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -1.5795    1.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7565   -2.9626    1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021   -1.3230    1.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7799   -0.4362    2.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384   -0.8024   -0.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2465   -1.1906   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6611   -1.0147   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0451   -2.5142   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -2.0661   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -0.6955   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -1.3449    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    0.9029    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    1.8717   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9318    3.2279   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    0.9094   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    2.6902   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    4.4332   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    1.8008    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -2.0380    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -1.8847    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8989   -2.4138    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593   -3.5346    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454   -3.3841    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1359    1.2039   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748    1.1797   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    2.0054   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    3.8307   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -1.0921    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -3.1493    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7861    0.3071   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8466   -0.7525    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 15 37  1  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
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 42 43  1  0
 42  4  1  0
 37  9  1  0
 35 16  1  0
 34 20  1  0
 30 23  1  0
  3 44  1  0
  4 45  1  6
  6 46  1  6
  8 47  1  0
  8 48  1  0
  9 49  1  1
 10 50  1  0
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 24 59  1  0
 25 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 36 65  1  0
 38 66  1  1
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
M  END


  Mrv0541 02241220382D          

 43 47  0  0  0  0            999 V2000
   -4.4319    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    2.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    2.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -0.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5754    0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2898   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754   -0.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8609   -0.2743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8609    0.5507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1464   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754   -1.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7188    0.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9314    1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7559    1.3345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1923    0.6344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8043   -0.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9797   -0.1215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5433    0.5786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5916   -0.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2407   -0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0169    0.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1440    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9685    2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7076    2.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 17  1  0  0  0  0
 20  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 19  1  0  0  0  0
 26 20  1  1  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 29 31  1  0  0  0  0
 15 30  1  0  0  0  0
 37 31  1  1  0  0  0
 32 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  1  0  0  0
 34 35  1  0  0  0  0
 34 40  1  6  0  0  0
 35 36  1  0  0  0  0
 35 39  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302597

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1C[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O16/c28-10-2-1-8(3-11(10)29)15-5-12(30)17-16(42-15)6-13(31)18(20(17)34)24-19(33)14(32)4-9(41-24)7-40-27-23(37)21(35)22(36)25(43-27)26(38)39/h1-3,5-6,9,14,19,21-25,27-29,31-37H,4,7H2,(H,38,39)/t9-,14-,19+,21-,22-,23+,24-,25-,27+/m0/s1

> <INCHI_KEY>
YRCCCZBYQQKXBG-NOCQWBJNSA-N

> <FORMULA>
C27H28O16

> <MOLECULAR_WEIGHT>
608.5016

> <EXACT_MASS>
608.137734848

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
58.600014460612506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-1.1144635196666661

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.19707486784831

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.194768980214835

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319805676114166

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
139.19670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302597
     RDKit          3D
Luteolin 7-glucuronylglucoside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -6.9406   -0.3093   -3.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5733   -1.0494   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8032   -1.5273   -2.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611   -1.4203   -1.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8389   -0.8135   -1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -1.2284    0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3018   -0.1544    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.4386    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.7289    0.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5647    1.9840   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    2.3466   -1.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4501    1.2087   -2.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    2.6183   -0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3982    3.7954    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    1.4826    0.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4699    0.9928    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.3295    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.0896    1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -0.8698    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -0.1252    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979   -0.6263    0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    0.0746    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -0.5421    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -1.8619    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -2.4918    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   -1.8062    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715   -2.4093    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884   -0.4860   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    0.2355   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355    0.1407   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    1.3689   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    1.9379   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    3.1132   -0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    1.1535   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    1.7460   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.9993   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    0.3771    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -1.5795    1.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7565   -2.9626    1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021   -1.3230    1.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7799   -0.4362    2.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384   -0.8024   -0.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2465   -1.1906   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6611   -1.0147   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0451   -2.5142   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -2.0661   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -0.6955   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -1.3449    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    0.9029    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    1.8717   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    2.8696    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    3.2279   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    0.9094   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    2.6902   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    4.4332   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    1.8008    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -2.0380    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -1.8847    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8989   -2.4138    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593   -3.5346    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454   -3.3841    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1359    1.2039   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748    1.1797   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    2.0054   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    3.8307   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -1.0921    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -3.1493    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9811   -2.2586    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    0.4798    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7861    0.3071   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8466   -0.7525    0.3862 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 22 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 15 37  1  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  4  1  0
 37  9  1  0
 35 16  1  0
 34 20  1  0
 30 23  1  0
  3 44  1  0
  4 45  1  6
  6 46  1  6
  8 47  1  0
  8 48  1  0
  9 49  1  1
 10 50  1  0
 10 51  1  0
 11 52  1  6
 12 53  1  0
 13 54  1  6
 14 55  1  0
 15 56  1  1
 18 57  1  0
 19 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 36 65  1  0
 38 66  1  1
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  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      -8.273   4.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.607   3.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.273   1.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.939   1.798   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.939   3.338   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.606   4.108   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.606   1.028   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.272   1.798   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.272   3.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.938   4.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.605   6.418   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.938   5.648   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.605   3.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.271   4.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.271   5.648   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.606  -0.512   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -10.940   4.108   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.273  -0.512   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.605   7.958   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.607   1.798   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -12.274   1.798   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -13.608   1.028   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.608  -0.512   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.274  -1.282   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.940  -0.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.940   1.028   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.607  -1.282   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -12.274  -2.822   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -14.941   1.798   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.063   6.418   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -16.275   1.028   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -18.539   2.439   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -20.078   2.491   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.892   1.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -20.168  -0.175   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.629  -0.227   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.814   1.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -17.904  -1.586   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -20.983  -1.482   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -22.432   1.236   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -20.802   3.850   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -22.341   3.902   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -19.988   5.157   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1   20   17                                                  
CONECT    3   20    4   18                                                  
CONECT    4    3    7    5                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    9                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   12   13                                                  
CONECT   11   12   15   19                                                  
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   11   14   30                                                  
CONECT   16    7                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19   11                                                            
CONECT   20    2    3   26                                                  
CONECT   21   26   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   20   21   25                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   22   31                                                       
CONECT   30   15                                                            
CONECT   31   29   37                                                       
CONECT   32   37   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   31   32   36                                                  
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   34                                                            
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0302597
HETATM    1  O1  UNL     1      -6.941  -0.309  -3.355  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.573  -1.049  -2.563  1.00  0.00           C  
HETATM    3  O2  UNL     1      -8.803  -1.527  -2.989  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.061  -1.420  -1.218  1.00  0.00           C  
HETATM    5  O3  UNL     1      -5.839  -0.813  -1.074  1.00  0.00           O  
HETATM    6  C3  UNL     1      -5.130  -1.228   0.054  1.00  0.00           C  
HETATM    7  O4  UNL     1      -4.302  -0.154   0.370  1.00  0.00           O  
HETATM    8  C4  UNL     1      -2.961  -0.439   0.117  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.080   0.729   0.480  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.565   1.984  -0.157  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.649   2.347  -1.275  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.450   1.209  -2.070  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.253   2.618  -0.648  1.00  0.00           C  
HETATM   14  O6  UNL     1      -0.398   3.795   0.043  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.075   1.483   0.239  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.470   0.993   0.228  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.722  -0.329   0.649  1.00  0.00           C  
HETATM   18  O7  UNL     1       0.594  -1.090   1.023  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.976  -0.870   0.701  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.072  -0.125   0.337  1.00  0.00           C  
HETATM   21  O8  UNL     1       5.298  -0.626   0.379  1.00  0.00           O  
HETATM   22  C14 UNL     1       6.368   0.075   0.033  1.00  0.00           C  
HETATM   23  C15 UNL     1       7.686  -0.542   0.100  1.00  0.00           C  
HETATM   24  C16 UNL     1       7.821  -1.862   0.470  1.00  0.00           C  
HETATM   25  C17 UNL     1       9.047  -2.492   0.549  1.00  0.00           C  
HETATM   26  C18 UNL     1      10.208  -1.806   0.252  1.00  0.00           C  
HETATM   27  O9  UNL     1      11.471  -2.409   0.318  1.00  0.00           O  
HETATM   28  C19 UNL     1      10.088  -0.486  -0.118  1.00  0.00           C  
HETATM   29  O10 UNL     1      11.224   0.235  -0.422  1.00  0.00           O  
HETATM   30  C20 UNL     1       8.835   0.141  -0.193  1.00  0.00           C  
HETATM   31  C21 UNL     1       6.158   1.369  -0.379  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.902   1.938  -0.440  1.00  0.00           C  
HETATM   33  O11 UNL     1       4.733   3.113  -0.818  1.00  0.00           O  
HETATM   34  C23 UNL     1       3.837   1.153  -0.068  1.00  0.00           C  
HETATM   35  C24 UNL     1       2.554   1.746  -0.135  1.00  0.00           C  
HETATM   36  O12 UNL     1       2.430   2.999  -0.537  1.00  0.00           O  
HETATM   37  O13 UNL     1      -0.770   0.377   0.136  1.00  0.00           O  
HETATM   38  C25 UNL     1      -5.946  -1.579   1.235  1.00  0.00           C  
HETATM   39  O14 UNL     1      -5.757  -2.963   1.474  1.00  0.00           O  
HETATM   40  C26 UNL     1      -7.402  -1.323   1.173  1.00  0.00           C  
HETATM   41  O15 UNL     1      -7.780  -0.436   2.203  1.00  0.00           O  
HETATM   42  C27 UNL     1      -7.938  -0.802  -0.119  1.00  0.00           C  
HETATM   43  O16 UNL     1      -9.247  -1.191  -0.268  1.00  0.00           O  
HETATM   44  H1  UNL     1      -9.661  -1.015  -2.819  1.00  0.00           H  
HETATM   45  H2  UNL     1      -7.045  -2.514  -1.069  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.442  -2.066  -0.269  1.00  0.00           H  
HETATM   47  H4  UNL     1      -2.884  -0.696  -0.956  1.00  0.00           H  
HETATM   48  H5  UNL     1      -2.606  -1.345   0.677  1.00  0.00           H  
HETATM   49  H6  UNL     1      -2.148   0.903   1.598  1.00  0.00           H  
HETATM   50  H7  UNL     1      -3.603   1.872  -0.534  1.00  0.00           H  
HETATM   51  H8  UNL     1      -2.582   2.870   0.534  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.932   3.228  -1.849  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.512   0.909  -2.112  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.387   2.690  -1.570  1.00  0.00           H  
HETATM   55  H12 UNL     1      -1.044   4.433  -0.345  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.086   1.801   1.340  1.00  0.00           H  
HETATM   57  H14 UNL     1       0.676  -2.038   1.332  1.00  0.00           H  
HETATM   58  H15 UNL     1       3.107  -1.885   1.030  1.00  0.00           H  
HETATM   59  H16 UNL     1       6.899  -2.414   0.706  1.00  0.00           H  
HETATM   60  H17 UNL     1       9.159  -3.535   0.840  1.00  0.00           H  
HETATM   61  H18 UNL     1      11.545  -3.384   0.591  1.00  0.00           H  
HETATM   62  H19 UNL     1      11.136   1.204  -0.690  1.00  0.00           H  
HETATM   63  H20 UNL     1       8.775   1.180  -0.489  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.973   2.005  -0.677  1.00  0.00           H  
HETATM   65  H22 UNL     1       2.171   3.831  -0.792  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.532  -1.092   2.172  1.00  0.00           H  
HETATM   67  H24 UNL     1      -5.297  -3.149   2.306  1.00  0.00           H  
HETATM   68  H25 UNL     1      -7.981  -2.259   1.403  1.00  0.00           H  
HETATM   69  H26 UNL     1      -7.565   0.480   1.866  1.00  0.00           H  
HETATM   70  H27 UNL     1      -7.786   0.307  -0.238  1.00  0.00           H  
HETATM   71  H28 UNL     1      -9.847  -0.752   0.386  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   44
CONECT    4    5   42   45
CONECT    5    6
CONECT    6    7   38   46
CONECT    7    8
CONECT    8    9   47   48
CONECT    9   10   37   49
CONECT   10   11   50   51
CONECT   11   12   13   52
CONECT   12   53
CONECT   13   14   15   54
CONECT   14   55
CONECT   15   16   37   56
CONECT   16   17   17   35
CONECT   17   18   19
CONECT   18   57
CONECT   19   20   20   58
CONECT   20   21   34
CONECT   21   22
CONECT   22   23   31   31
CONECT   23   24   24   30
CONECT   24   25   59
CONECT   25   26   26   60
CONECT   26   27   28
CONECT   27   61
CONECT   28   29   30   30
CONECT   29   62
CONECT   30   63
CONECT   31   32   64
CONECT   32   33   33   34
CONECT   34   35   35
CONECT   35   36
CONECT   36   65
CONECT   38   39   40   66
CONECT   39   67
CONECT   40   41   42   68
CONECT   41   69
CONECT   42   43   70
CONECT   43   71
END

HMDB0302597
     RDKit          3D
Luteolin 7-glucuronylglucoside
 71 75  0  0  0  0  0  0  0  0999 V2000
   -6.9406   -0.3093   -3.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5733   -1.0494   -2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8032   -1.5273   -2.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0611   -1.4203   -1.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8389   -0.8135   -1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1301   -1.2284    0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3018   -0.1544    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.4386    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.7289    0.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5647    1.9840   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    2.3466   -1.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4501    1.2087   -2.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    2.6183   -0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3982    3.7954    0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    1.4826    0.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4699    0.9928    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -0.3295    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.0896    1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -0.8698    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -0.1252    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979   -0.6263    0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    0.0746    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863   -0.5421    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207   -1.8619    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -2.4918    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   -1.8062    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4715   -2.4093    0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884   -0.4860   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    0.2355   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355    0.1407   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    1.3689   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    1.9379   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    3.1132   -0.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    1.1535   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    1.7460   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.9993   -0.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    0.3771    0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -1.5795    1.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7565   -2.9626    1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021   -1.3230    1.1728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7799   -0.4362    2.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384   -0.8024   -0.1191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2465   -1.1906   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6611   -1.0147   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0451   -2.5142   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -2.0661   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -0.6955   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -1.3449    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    0.9029    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    1.8717   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    2.8696    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    3.2279   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    0.9094   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    2.6902   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443    4.4332   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    1.8008    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -2.0380    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -1.8847    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8989   -2.4138    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1593   -3.5346    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454   -3.3841    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1359    1.2039   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7748    1.1797   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733    2.0054   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    3.8307   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322   -1.0921    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969   -3.1493    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9811   -2.2586    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    0.4798    1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7861    0.3071   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8466   -0.7525    0.3862 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 22 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 15 37  1  0
  6 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42  4  1  0
 37  9  1  0
 35 16  1  0
 34 20  1  0
 30 23  1  0
  3 44  1  0
  4 45  1  6
  6 46  1  6
  8 47  1  0
  8 48  1  0
  9 49  1  1
 10 50  1  0
 10 51  1  0
 11 52  1  6
 12 53  1  0
 13 54  1  6
 14 55  1  0
 15 56  1  1
 18 57  1  0
 19 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 36 65  1  0
 38 66  1  1
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₇H₂₈O₁₆

Average Molecular Weight

608.5016

Monoisotopic Molecular Weight

608.137734848

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(2S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(2S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@H]1C[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C27H28O16/c28-10-2-1-8(3-11(10)29)15-5-12(30)17-16(42-15)6-13(31)18(20(17)34)24-19(33)14(32)4-9(41-24)7-40-27-23(37)21(35)22(36)25(43-27)26(38)39/h1-3,5-6,9,14,19,21-25,27-29,31-37H,4,7H2,(H,38,39)/t9-,14-,19+,21-,22-,23+,24-,25-,27+/m0/s1

InChI Key

YRCCCZBYQQKXBG-NOCQWBJNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-7-steroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cumin (FooDB: FOOD00067)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.3	ALOGPS
logP	-1.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.2 m³·mol⁻¹	ChemAxon
Polarizability	58.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.839	32859911
AllCCS	[M+H-H2O]+	232.495	32859911
AllCCS	[M+Na]+	235.393	32859911
AllCCS	[M+NH4]+	235.051	32859911
AllCCS	[M-H]-	233.519	32859911
AllCCS	[M+Na-2H]-	236.078	32859911
AllCCS	[M+HCOO]-	239.031	32859911
DeepCCS	[M+H]+	224.477	30932474
DeepCCS	[M-H]-	222.634	30932474
DeepCCS	[M-2H]-	256.669	30932474
DeepCCS	[M+Na]+	230.667	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 - Luteolin 7-glucuronylglucoside 10V, Positive-QTOF	splash10-052f-0111294000-7a6301576a97a2759118	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 20V, Positive-QTOF	splash10-015c-1312950000-0bf9fcdf4a9d0dec7219	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 40V, Positive-QTOF	splash10-0005-2933240000-acbfb8a3a5a3a5138a76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 10V, Negative-QTOF	splash10-0bti-4712498000-6893ceb0869689cd235e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 20V, Negative-QTOF	splash10-004v-6925140000-3c1ed537e31c183e2eb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 40V, Negative-QTOF	splash10-0c2i-9333000000-0a6fb33517cb4b85f415	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 10V, Positive-QTOF	splash10-0a4i-0000009000-01da997868138dfae6c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 20V, Positive-QTOF	splash10-0a4i-0000009000-01da997868138dfae6c6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 40V, Positive-QTOF	splash10-0570-0400926000-72753f4b26838996abd8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 10V, Negative-QTOF	splash10-0a4i-0000009000-8429d0dc12502dd31b2e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 20V, Negative-QTOF	splash10-0a4i-0000009000-e1e635952249131b7ef5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 7-glucuronylglucoside 40V, Negative-QTOF	splash10-004i-0920713000-8bf871ed78b362151097	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

FDB005301

KNApSAcK ID

Not Available

Chemspider ID

59696357

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 Luteolin 7-glucuronylglucoside (HMDB0302597)

MOL for HMDB0302597 (Luteolin 7-glucuronylglucoside)

3D MOL for HMDB0302597 (Luteolin 7-glucuronylglucoside)

3D SDF for HMDB0302597 (Luteolin 7-glucuronylglucoside)

3D-SDF for HMDB0302597 (Luteolin 7-glucuronylglucoside)

PDB for HMDB0302597 (Luteolin 7-glucuronylglucoside)

3D PDB for HMDB0302597 (Luteolin 7-glucuronylglucoside)

SMILES for HMDB0302597 (Luteolin 7-glucuronylglucoside)

INCHI for HMDB0302597 (Luteolin 7-glucuronylglucoside)

Structure for HMDB0302597 (Luteolin 7-glucuronylglucoside)

3D Structure for HMDB0302597 (Luteolin 7-glucuronylglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra