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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:03:58 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041384

Secondary Accession Numbers

HMDB41384

Metabolite Identification

Common Name

Luteolin 3'-(4''-acetylglucuronide)

Description

Luteolin 3'-(4''-acetylglucuronide) 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. Luteolin 3'-(4''-acetylglucuronide) has been detected, but not quantified in, herbs and spices and rosemaries (Rosmarinus officinalis). This could make luteolin 3'-(4''-acetylglucuronide) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Luteolin 3'-(4''-acetylglucuronide).

Structure

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


  Mrv0541 05061312382D          

 36 39  0  0  0  0            999 V2000
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
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 17 13  1  0  0  0  0
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 21 20  1  0  0  0  0
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 33 20  1  0  0  0  0
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 35 15  1  0  0  0  0
 35 23  1  0  0  0  0
 36 21  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0041384
     RDKit          3D
Luteolin 3'-(4''-acetylglucuronide)
 56 59  0  0  0  0  0  0  0  0999 V2000
    7.7648    1.2337    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    1.0710    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    1.5601    1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    0.3027   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    0.0785   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.3777   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -2.0812    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -2.6600    1.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -2.1049    0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -1.5084    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.5740   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.4684    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    0.8962    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.2878    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.7301    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.1198    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.9717   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610   -1.5405   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   -2.5383   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -0.9964   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0648   -1.5079   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204   -2.5804   -1.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2139   -0.8874   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0803    0.2038    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2228    0.7990    1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8320    0.6913    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    0.1112    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    0.6015    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    1.8367    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    2.4673    1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    1.9865    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    2.6418    1.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6213   -0.9433   -2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8056    0.2078   -2.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643    1.6442    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513    2.0454    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    0.3223    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    0.6136    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -1.8479   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -2.8774    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -1.1171   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.5663   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -1.4245   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -3.1883   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1691   -1.3133   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7257    1.5452    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.5477    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    2.1879    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    3.3241    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9106    0.8207   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -1.7433   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    1.7103   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -0.5489   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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  5  6  1  0
  6  7  1  0
  7  8  2  0
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  6 10  1  0
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 18 20  1  0
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 23 24  2  0
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 24 26  1  0
 26 27  2  0
 27 28  1  0
 15 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  5  1  0
 31 13  1  0
 28 16  1  0
 27 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  0
 17 45  1  0
 22 46  1  0
 23 47  1  0
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 26 49  1  0
 29 50  1  0
 30 51  1  0
 32 52  1  0
 33 53  1  0
 34 54  1  0
 35 55  1  0
 36 56  1  0
M  END


  Mrv0541 05061312382D          

 36 39  0  0  0  0            999 V2000
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
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 16  6  2  0  0  0  0
 17 12  2  0  0  0  0
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 17 16  1  0  0  0  0
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 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 33  8  1  0  0  0  0
 33 20  1  0  0  0  0
 34 14  1  0  0  0  0
 34 16  1  0  0  0  0
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 35 23  1  0  0  0  0
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 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041384

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C(O)C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O13/c1-8(24)33-20-18(29)19(30)23(36-21(20)22(31)32)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)

> <INCHI_KEY>
YXAMANJJQIUXMQ-UHFFFAOYSA-N

> <FORMULA>
C23H20O13

> <MOLECULAR_WEIGHT>
504.3971

> <EXACT_MASS>
504.090390726

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.82319987997057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
0.8964556669999999

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.63624661666565

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.997279561399773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7016219814991844

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
116.05809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041384
     RDKit          3D
Luteolin 3'-(4''-acetylglucuronide)
 56 59  0  0  0  0  0  0  0  0999 V2000
    7.7648    1.2337    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    1.0710    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    1.5601    1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    0.3027   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    0.0785   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.3777   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -2.0812    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -2.6600    1.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -2.1049    0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -1.5084    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.5740   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.4684    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    0.8962    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.2878    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.7301    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.1198    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.9717   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610   -1.5405   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   -2.5383   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -0.9964   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0648   -1.5079   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204   -2.5804   -1.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2139   -0.8874   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0803    0.2038    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2228    0.7990    1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8320    0.6913    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    0.1112    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    0.6015    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    1.8367    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    2.4673    1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    1.9865    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    2.6418    1.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    0.0050   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.9433   -2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    0.6185   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    0.2078   -2.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643    1.6442    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513    2.0454    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    0.3223    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    0.6136    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -1.8479   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -2.8774    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -1.1171   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.5663   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -1.4245   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -3.1883   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1691   -1.3133   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7257    1.5452    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.5477    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    2.1879    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    3.3241    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    3.4376    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    0.8207   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -1.7433   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    1.7103   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -0.5489   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 15 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  5  1  0
 31 13  1  0
 28 16  1  0
 27 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  0
 17 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 30 51  1  0
 32 52  1  0
 33 53  1  0
 34 54  1  0
 35 55  1  0
 36 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.672   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.671  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.671  -2.310   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    9                                                       
CONECT    3    2   11                                                       
CONECT    4    9   15                                                       
CONECT    5   10   12                                                       
CONECT    6   10   16                                                       
CONECT    7   13   14                                                       
CONECT    8    1   24   33                                                  
CONECT    9    2    4   14                                                  
CONECT   10    5    6   25                                                  
CONECT   11    3   15   26                                                  
CONECT   12    5   17   27                                                  
CONECT   13    7   17   28                                                  
CONECT   14    7    9   34                                                  
CONECT   15    4   11   35                                                  
CONECT   16    6   17   34                                                  
CONECT   17   12   13   16                                                  
CONECT   18   19   20   29                                                  
CONECT   19   18   23   30                                                  
CONECT   20   18   21   33                                                  
CONECT   21   20   22   36                                                  
CONECT   22   21   31   32                                                  
CONECT   23   19   35   36                                                  
CONECT   24    8                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   22                                                            
CONECT   32   22                                                            
CONECT   33    8   20                                                       
CONECT   34   14   16                                                       
CONECT   35   15   23                                                       
CONECT   36   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0041384
HETATM    1  C1  UNL     1       7.765   1.234   1.084  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.308   1.071   0.989  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.470   1.560   1.767  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.801   0.303  -0.060  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.442   0.078  -0.251  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.046  -1.378  -0.180  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.779  -2.081   0.896  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.129  -2.660   1.796  1.00  0.00           O  
HETATM    9  O4  UNL     1       6.162  -2.105   0.918  1.00  0.00           O  
HETATM   10  O5  UNL     1       2.703  -1.508   0.036  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.917  -0.574  -0.616  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.526   0.468   0.200  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.309   0.896   0.593  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.856   0.288   0.193  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.098   0.730   0.598  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.358   0.120   0.203  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.435  -0.972  -0.625  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.661  -1.540  -0.991  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.675  -2.538  -1.750  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.828  -0.996  -0.512  1.00  0.00           C  
HETATM   21  C14 UNL     1      -7.065  -1.508  -0.834  1.00  0.00           C  
HETATM   22  O8  UNL     1      -7.220  -2.580  -1.643  1.00  0.00           O  
HETATM   23  C15 UNL     1      -8.214  -0.887  -0.298  1.00  0.00           C  
HETATM   24  C16 UNL     1      -8.080   0.204   0.526  1.00  0.00           C  
HETATM   25  O9  UNL     1      -9.223   0.799   1.042  1.00  0.00           O  
HETATM   26  C17 UNL     1      -6.832   0.691   0.829  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.677   0.111   0.324  1.00  0.00           C  
HETATM   28  O10 UNL     1      -4.502   0.601   0.633  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.148   1.837   1.444  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.021   2.467   1.863  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.211   1.986   1.429  1.00  0.00           C  
HETATM   32  O11 UNL     1       1.343   2.642   1.866  1.00  0.00           O  
HETATM   33  C22 UNL     1       2.588   0.005  -1.837  1.00  0.00           C  
HETATM   34  O12 UNL     1       2.621  -0.943  -2.863  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.916   0.619  -1.562  1.00  0.00           C  
HETATM   36  O13 UNL     1       4.806   0.208  -2.555  1.00  0.00           O  
HETATM   37  H1  UNL     1       8.164   1.644   0.132  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.951   2.045   1.845  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.308   0.322   1.360  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.903   0.614   0.564  1.00  0.00           H  
HETATM   41  H5  UNL     1       4.258  -1.848  -1.186  1.00  0.00           H  
HETATM   42  H6  UNL     1       6.636  -2.877   0.430  1.00  0.00           H  
HETATM   43  H7  UNL     1       1.025  -1.117  -0.981  1.00  0.00           H  
HETATM   44  H8  UNL     1      -0.824  -0.566  -0.459  1.00  0.00           H  
HETATM   45  H9  UNL     1      -2.540  -1.425  -1.019  1.00  0.00           H  
HETATM   46  H10 UNL     1      -6.664  -3.188  -2.136  1.00  0.00           H  
HETATM   47  H11 UNL     1      -9.169  -1.313  -0.570  1.00  0.00           H  
HETATM   48  H12 UNL     1      -9.726   1.545   0.593  1.00  0.00           H  
HETATM   49  H13 UNL     1      -6.735   1.548   1.476  1.00  0.00           H  
HETATM   50  H14 UNL     1      -3.122   2.188   1.765  1.00  0.00           H  
HETATM   51  H15 UNL     1      -1.114   3.324   2.521  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.314   3.438   2.474  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.911   0.821  -2.206  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.065  -1.743  -2.656  1.00  0.00           H  
HETATM   55  H19 UNL     1       3.915   1.710  -1.524  1.00  0.00           H  
HETATM   56  H20 UNL     1       4.494  -0.549  -3.076  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   40
CONECT    6    7   10   41
CONECT    7    8    8    9
CONECT    9   42
CONECT   10   11
CONECT   11   12   33   43
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   44
CONECT   15   16   29   29
CONECT   16   17   17   28
CONECT   17   18   45
CONECT   18   19   19   20
CONECT   20   21   21   27
CONECT   21   22   23
CONECT   22   46
CONECT   23   24   24   47
CONECT   24   25   26
CONECT   25   48
CONECT   26   27   27   49
CONECT   27   28
CONECT   29   30   50
CONECT   30   31   31   51
CONECT   31   32
CONECT   32   52
CONECT   33   34   35   53
CONECT   34   54
CONECT   35   36   55
CONECT   36   56
END

HMDB0041384
     RDKit          3D
Luteolin 3'-(4''-acetylglucuronide)
 56 59  0  0  0  0  0  0  0  0999 V2000
    7.7648    1.2337    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    1.0710    0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    1.5601    1.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    0.3027   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    0.0785   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -1.3777   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   -2.0812    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -2.6600    1.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -2.1049    0.9181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -1.5084    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173   -0.5740   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.4684    0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    0.8962    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.2878    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.7301    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    0.1198    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -0.9717   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610   -1.5405   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750   -2.5383   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -0.9964   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0648   -1.5079   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204   -2.5804   -1.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2139   -0.8874   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0803    0.2038    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2228    0.7990    1.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8320    0.6913    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    0.1112    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    0.6015    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    1.8367    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    2.4673    1.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    1.9865    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    2.6418    1.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    0.0050   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.9433   -2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162    0.6185   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    0.2078   -2.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643    1.6442    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513    2.0454    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    0.3223    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    0.6136    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -1.8479   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359   -2.8774    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -1.1171   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -0.5663   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404   -1.4245   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -3.1883   -2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1691   -1.3133   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7257    1.5452    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    1.5477    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    2.1879    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    3.3241    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    3.4376    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    0.8207   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -1.7433   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    1.7103   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -0.5489   -3.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 15 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  5  1  0
 31 13  1  0
 28 16  1  0
 27 20  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  9 42  1  0
 11 43  1  0
 14 44  1  0
 17 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 29 50  1  0
 30 51  1  0
 32 52  1  0
 33 53  1  0
 34 54  1  0
 35 55  1  0
 36 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Acetyloxy)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₀O₁₃

Average Molecular Weight

504.3971

Monoisotopic Molecular Weight

504.090390726

IUPAC Name

3-(acetyloxy)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

3-(acetyloxy)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C(O)C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC1C(O)=O

InChI Identifier

InChI=1S/C23H20O13/c1-8(24)33-20-18(29)19(30)23(36-21(20)22(31)32)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)

InChI Key

YXAMANJJQIUXMQ-UHFFFAOYSA-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-3p-o-glucuronide
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041384)
Urine (HMDB: HMDB0041384)

Organ

Liver (HMDB: HMDB0041384)
Kidney (HMDB: HMDB0041384)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041384)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041384)

Cellular substructure

Extracellular (HMDB: HMDB0041384)
Cytoplasm (HMDB: HMDB0041384)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041384)

Source

Endogenous

Endogenous (HMDB: HMDB0041384)

Plant

Plant (HMDB: HMDB0041384)

Exogenous

Food

Food (HMDB: HMDB0041384)

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)

Herbs and Spices (FooDB: FOOD00866)

Not Available

Nutrient (HMDB: HMDB0041384)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 230 °C	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	0.85 g/L	ALOGPS
logP	1.97	ALOGPS
logP	0.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.06 m³·mol⁻¹	ChemAxon
Polarizability	46.82 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]+	211.66	30932474
DeepCCS	[M-H]-	209.264	30932474
DeepCCS	[M-2H]-	242.148	30932474
DeepCCS	[M+Na]+	217.572	30932474
AllCCS	[M+H]+	212.2	32859911
AllCCS	[M+H-H2O]+	210.2	32859911
AllCCS	[M+NH4]+	214.1	32859911
AllCCS	[M+Na]+	214.6	32859911
AllCCS	[M-H]-	209.9	32859911
AllCCS	[M+Na-2H]-	210.7	32859911
AllCCS	[M+HCOO]-	211.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Luteolin 3'-(4''-acetylglucuronide)	CC(=O)OC1C(O)C(O)C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC1C(O)=O	6179.5	Standard polar	33892256
Luteolin 3'-(4''-acetylglucuronide)	CC(=O)OC1C(O)C(O)C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC1C(O)=O	4156.7	Standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide)	CC(=O)OC1C(O)C(O)C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC1C(O)=O	4703.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Luteolin 3'-(4''-acetylglucuronide),1TMS,isomer #1	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C	4504.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TMS,isomer #2	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O	4508.8	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TMS,isomer #3	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O	4481.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TMS,isomer #4	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O)C1O	4447.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TMS,isomer #5	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O)C1O	4516.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TMS,isomer #6	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O)C1O	4494.3	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #1	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C	4402.7	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #10	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O	4388.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #11	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O	4337.8	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #12	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O	4394.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #13	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O)C1O	4339.5	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #14	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O)C1O	4350.6	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #15	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O)C1O	4398.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #2	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C	4334.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #3	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C	4398.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #4	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4396.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #5	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4426.7	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #6	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O	4436.6	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #7	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O	4356.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #8	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O	4414.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TMS,isomer #9	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4413.5	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #1	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C	4258.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #10	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4344.8	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #11	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O	4305.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #12	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O	4370.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #13	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4359.9	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #14	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O	4282.3	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #15	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4253.5	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #16	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4319.7	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #17	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O	4255.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #18	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O	4320.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #19	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O	4266.6	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #2	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C	4328.7	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #20	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O)C1O	4318.3	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #3	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4313.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #4	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4361.9	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #5	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C	4277.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #6	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4234.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #7	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4272.5	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #8	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4300.8	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TMS,isomer #9	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4326.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #1	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C	4274.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #10	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4289.3	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #11	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O	4313.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #12	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4261.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #13	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4327.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #14	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4248.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #15	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O	4265.8	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #2	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4213.3	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #3	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4256.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #4	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4281.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #5	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4311.5	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #6	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4317.5	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #7	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4236.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #8	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4246.7	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),4TMS,isomer #9	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4224.3	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),5TMS,isomer #1	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4232.7	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),5TMS,isomer #2	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4244.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),5TMS,isomer #3	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4226.6	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),5TMS,isomer #4	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4277.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),5TMS,isomer #5	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4221.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),5TMS,isomer #6	CC(=O)OC1C(C(=O)O[Si](C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4269.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TBDMS,isomer #1	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4756.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TBDMS,isomer #2	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4776.3	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TBDMS,isomer #3	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4712.6	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TBDMS,isomer #4	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O)C1O	4669.8	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TBDMS,isomer #5	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O)C1O	4746.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),1TBDMS,isomer #6	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O)C1O	4758.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #1	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4828.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #10	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4819.7	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #11	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4755.7	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #12	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4831.6	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #13	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O)C1O	4776.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #14	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O)C1O	4812.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #15	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O)C1O	4850.8	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #2	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4755.5	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #3	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4832.6	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #4	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4798.6	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #5	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4841.9	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #6	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4872.3	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #7	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4771.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #8	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4844.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),2TBDMS,isomer #9	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4818.8	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #1	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4897.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #10	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4937.7	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #11	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4930.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #12	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	5005.6	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #13	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4980.9	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #14	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4954.5	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #15	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4872.8	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #16	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4950.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #17	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4890.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #18	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4975.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #19	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4935.4	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #2	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4978.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #20	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O)C1O	4978.5	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #3	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4932.1	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #4	CC(=O)OC1C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4966.9	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #5	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4961.8	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #6	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4858.2	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #7	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4870.3	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #8	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4942.0	Semi standard non polar	33892256
Luteolin 3'-(4''-acetylglucuronide),3TBDMS,isomer #9	CC(=O)OC1C(C(=O)O)OC(OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4946.3	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 - Luteolin 3'-(4''-acetylglucuronide) GC-MS (Non-derivatized) - 70eV, Positive	splash10-054x-9223400000-5f011741ff3a182d7709	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) GC-MS (2 TMS) - 70eV, Positive	splash10-001r-9263055000-6929eb7f416246d8199e	2017-10-06	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 - Luteolin 3'-(4''-acetylglucuronide) 10V, Negative-QTOF	splash10-0k9i-3350960000-fb887824026b09f81c19	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 20V, Negative-QTOF	splash10-000i-4090400000-77add49635687616782f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 40V, Negative-QTOF	splash10-0a4r-7290000000-792b29d25100033d8715	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 10V, Negative-QTOF	splash10-0udi-0000090000-246e296674188de6dc47	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 20V, Negative-QTOF	splash10-0udi-0000090000-eab20e4909bbd95e1c07	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 40V, Negative-QTOF	splash10-0f6x-0709430000-d048271fdfce92f81f91	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 10V, Positive-QTOF	splash10-000i-0080920000-355e7c21790f0332cfdd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 20V, Positive-QTOF	splash10-000i-0090100000-9d9279b06ab74cb95f43	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 40V, Positive-QTOF	splash10-000i-0590000000-1d9308546b81e4f8fd3e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 10V, Positive-QTOF	splash10-0a4i-0000090000-cf2d6666ed603322b884	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 20V, Positive-QTOF	splash10-0a4i-0000090000-cf2d6666ed603322b884	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(4''-acetylglucuronide) 40V, Positive-QTOF	splash10-0zfr-0914160000-6de879c40e472dcb82a4	2021-09-25	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

Not Available

FooDB ID

FDB021316

KNApSAcK ID

C00004506

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977669

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.. .

Showing metabocard for Luteolin 3'-(4''-acetylglucuronide) (HMDB0041384)

MOL for HMDB0041384 (Luteolin 3'-(4''-acetylglucuronide))

3D MOL for HMDB0041384 (Luteolin 3'-(4''-acetylglucuronide))

3D SDF for HMDB0041384 (Luteolin 3'-(4''-acetylglucuronide))

3D-SDF for HMDB0041384 (Luteolin 3'-(4''-acetylglucuronide))

PDB for HMDB0041384 (Luteolin 3'-(4''-acetylglucuronide))

3D PDB for HMDB0041384 (Luteolin 3'-(4''-acetylglucuronide))

SMILES for HMDB0041384 (Luteolin 3'-(4''-acetylglucuronide))

INCHI for HMDB0041384 (Luteolin 3'-(4''-acetylglucuronide))

Structure for HMDB0041384 (Luteolin 3'-(4''-acetylglucuronide))

3D Structure for HMDB0041384 (Luteolin 3'-(4''-acetylglucuronide))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra