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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:09:14 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038808

Secondary Accession Numbers

HMDB38808

Metabolite Identification

Common Name

Luteolin 3'-(3''-acetylglucuronide)

Description

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

Structure

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


  Mrv0541 11261206192D          

 36 39  0  0  0  0            999 V2000
   -7.0125   -8.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7270   -8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7270   -9.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125  -10.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -9.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -8.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836  -10.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691   -9.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691   -8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -8.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -7.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -7.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -8.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -7.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4414   -8.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125  -11.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836  -11.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -7.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612  -10.4155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7737   -9.7011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5987   -9.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0112  -10.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987  -11.1300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7737  -11.1300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0112   -8.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -8.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638  -10.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612  -11.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112  -11.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987  -12.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362  -11.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763  -11.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013  -11.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638  -11.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
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  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 15 27  1  0  0  0  0
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 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END

HMDB0038808
     RDKit          3D
Luteolin 3'-(3''-acetylglucuronide)
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.8607   -0.6429   -3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.0755   -2.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -2.1363   -2.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -0.3541   -1.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.7810   -0.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5519   -1.1367    0.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1339   -2.4110    0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -0.1385    1.6348 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6709    1.1798    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    2.2050    1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    1.3135    1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.1575    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.1852    0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4509    1.4209    0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    1.7426    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.8354    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.2254    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    0.2693    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -1.0714    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.9846    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -3.2020   -0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067   -1.4946    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975   -2.3072   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961   -3.6461   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -1.7148    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9352   -0.3749    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2412    0.1539    0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321    0.4155    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -0.1400    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414    0.6907    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    2.5469    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    3.4985    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    3.0761    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    3.9911    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.1978   -0.7830 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1125   -0.1479   -1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708   -0.8884   -4.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7553   -1.1633   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    0.4442   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -1.7516   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -1.1290    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -2.7421    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415   -0.6036    2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    2.0615    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -0.5844    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -0.2140    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.4861    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040   -4.3066   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6248   -2.3766   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6539    0.1782    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    1.4863    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    2.8684    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    4.5558    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    3.7859    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    1.2476   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.5876   -2.0649 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 17 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 13 35  1  0
 35 36  1  0
 35  5  1  0
 33 15  1  0
 30 18  1  0
 29 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  6
  6 41  1  6
  7 42  1  0
  8 43  1  1
 11 44  1  0
 13 45  1  6
 16 46  1  0
 19 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
 32 53  1  0
 34 54  1  0
 35 55  1  6
 36 56  1  0
M  END


  Mrv0541 11261206192D          

 36 39  0  0  0  0            999 V2000
   -7.0125   -8.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7270   -8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7270   -9.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0125  -10.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -9.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836   -8.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836  -10.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691   -9.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691   -8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -8.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -7.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -7.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -8.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -7.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0112   -7.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612  -10.4155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0112   -8.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -8.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3612  -11.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112  -11.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987  -12.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362  -11.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 26  1  0  0  0  0
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 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 26 30  1  6  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038808

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC(=CC=C2O)C2=CC(=O)C3=C(O2)C=C(O)C=C3O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)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)/t18-,19+,20-,21-,23+/m0/s1

> <INCHI_KEY>
ODVPGHBKUZXZJN-DXGJXXFVSA-N

> <FORMULA>
C23H20O13

> <MOLECULAR_WEIGHT>
504.3971

> <EXACT_MASS>
504.090390726

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64456463782862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-4-(acetyloxy)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,5-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>
6.636246703519063

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9977130931693137

> <JCHEM_PKA_STRONGEST_BASIC>
-3.746782249904876

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
116.0581

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038808
     RDKit          3D
Luteolin 3'-(3''-acetylglucuronide)
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.8607   -0.6429   -3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.0755   -2.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -2.1363   -2.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -0.3541   -1.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.7810   -0.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5519   -1.1367    0.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1339   -2.4110    0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -0.1385    1.6348 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6709    1.1798    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    2.2050    1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    1.3135    1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.1575    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.1852    0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4509    1.4209    0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    1.7426    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.8354    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.2254    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    0.2693    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -1.0714    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.9846    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -3.2020   -0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067   -1.4946    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975   -2.3072   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961   -3.6461   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -1.7148    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9352   -0.3749    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2412    0.1539    0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321    0.4155    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -0.1400    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414    0.6907    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    2.5469    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    3.4985    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    3.0761    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    3.9911    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.1978   -0.7830 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1125   -0.1479   -1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708   -0.8884   -4.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7553   -1.1633   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    0.4442   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -1.7516   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -1.1290    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -2.7421    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415   -0.6036    2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    2.0615    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -0.5844    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -0.2140    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.4861    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040   -4.3066   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6248   -2.3766   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6539    0.1782    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    1.4863    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    2.8684    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    4.5558    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    3.7859    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    1.2476   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.5876   -2.0649 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 17 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 13 35  1  0
 35 36  1  0
 35  5  1  0
 33 15  1  0
 30 18  1  0
 29 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  6
  6 41  1  6
  7 42  1  0
  8 43  1  1
 11 44  1  0
 13 45  1  6
 16 46  1  0
 19 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
 32 53  1  0
 34 54  1  0
 35 55  1  6
 36 56  1  0
M  END

HEADER    PROTEIN                                 26-NOV-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-NOV-12         0                                  
HETATM    1  C   UNK     0     -13.090 -16.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.424 -16.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.424 -18.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.090 -19.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.756 -18.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.756 -16.775   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.423 -16.005   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.423 -19.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.089 -18.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.089 -16.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.755 -16.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.422 -13.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.755 -14.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.422 -16.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.088 -16.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.088 -14.465   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -15.757 -16.005   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.090 -20.625   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -10.423 -20.625   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.754 -13.695   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.674 -19.442   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.444 -18.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.984 -18.109   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.754 -19.442   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.984 -20.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.444 -20.776   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.754 -16.775   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.674 -16.775   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.866 -19.442   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.674 -22.110   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.754 -22.110   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.984 -23.443   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.294 -22.110   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.636 -20.776   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.176 -20.776   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.866 -22.110   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   12   20                                                  
CONECT   17    2                                                            
CONECT   18    4                                                            
CONECT   19    8                                                            
CONECT   20   16                                                            
CONECT   21   22   26   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   21   30                                                  
CONECT   27   15   23                                                       
CONECT   28   22                                                            
CONECT   29   21   34                                                       
CONECT   30   26                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0038808
HETATM    1  C1  UNL     1       6.861  -0.643  -3.391  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.691  -1.075  -2.602  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.094  -2.136  -2.889  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.188  -0.354  -1.517  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.064  -0.781  -0.767  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.552  -1.137   0.613  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.134  -2.411   0.997  1.00  0.00           O  
HETATM    8  C5  UNL     1       4.049  -0.138   1.635  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.671   1.180   1.547  1.00  0.00           C  
HETATM   10  O4  UNL     1       3.960   2.205   1.472  1.00  0.00           O  
HETATM   11  O5  UNL     1       6.045   1.313   1.545  1.00  0.00           O  
HETATM   12  O6  UNL     1       2.686  -0.157   1.613  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.067   0.185   0.434  1.00  0.00           C  
HETATM   14  O7  UNL     1       1.451   1.421   0.620  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.137   1.743   0.656  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.890   0.835   0.508  1.00  0.00           C  
HETATM   17  C10 UNL     1      -2.201   1.225   0.555  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.281   0.269   0.399  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.072  -1.071   0.195  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.115  -1.985   0.045  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.881  -3.202  -0.140  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.407  -1.495   0.109  1.00  0.00           C  
HETATM   23  C15 UNL     1      -6.498  -2.307  -0.025  1.00  0.00           C  
HETATM   24  O9  UNL     1      -6.396  -3.646  -0.230  1.00  0.00           O  
HETATM   25  C16 UNL     1      -7.770  -1.715   0.055  1.00  0.00           C  
HETATM   26  C17 UNL     1      -7.935  -0.375   0.259  1.00  0.00           C  
HETATM   27  O10 UNL     1      -9.241   0.154   0.329  1.00  0.00           O  
HETATM   28  C18 UNL     1      -6.832   0.416   0.390  1.00  0.00           C  
HETATM   29  C19 UNL     1      -5.548  -0.140   0.316  1.00  0.00           C  
HETATM   30  O11 UNL     1      -4.541   0.691   0.452  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.516   2.547   0.753  1.00  0.00           C  
HETATM   32  C21 UNL     1      -1.534   3.498   0.908  1.00  0.00           C  
HETATM   33  C22 UNL     1      -0.223   3.076   0.856  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.804   3.991   1.005  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.954   0.198  -0.783  1.00  0.00           C  
HETATM   36  O13 UNL     1       2.112  -0.148  -1.870  1.00  0.00           O  
HETATM   37  H1  UNL     1       6.771  -0.888  -4.467  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.755  -1.163  -2.986  1.00  0.00           H  
HETATM   39  H3  UNL     1       7.063   0.444  -3.297  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.730  -1.752  -1.237  1.00  0.00           H  
HETATM   41  H5  UNL     1       5.664  -1.129   0.690  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.691  -2.742   1.745  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.342  -0.604   2.632  1.00  0.00           H  
HETATM   44  H8  UNL     1       6.551   2.061   1.964  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.264  -0.584   0.294  1.00  0.00           H  
HETATM   46  H10 UNL     1      -0.633  -0.214   0.351  1.00  0.00           H  
HETATM   47  H11 UNL     1      -2.069  -1.486   0.140  1.00  0.00           H  
HETATM   48  H12 UNL     1      -5.704  -4.307  -0.326  1.00  0.00           H  
HETATM   49  H13 UNL     1      -8.625  -2.377  -0.054  1.00  0.00           H  
HETATM   50  H14 UNL     1      -9.654   0.178   1.260  1.00  0.00           H  
HETATM   51  H15 UNL     1      -6.954   1.486   0.554  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.557   2.868   0.792  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.769   4.556   1.067  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.772   3.786   0.983  1.00  0.00           H  
HETATM   55  H19 UNL     1       3.244   1.248  -0.989  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.483   0.588  -2.065  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    8   41
CONECT    7   42
CONECT    8    9   12   43
CONECT    9   10   10   11
CONECT   11   44
CONECT   12   13
CONECT   13   14   35   45
CONECT   14   15
CONECT   15   16   16   33
CONECT   16   17   46
CONECT   17   18   31   31
CONECT   18   19   19   30
CONECT   19   20   47
CONECT   20   21   21   22
CONECT   22   23   23   29
CONECT   23   24   25
CONECT   24   48
CONECT   25   26   26   49
CONECT   26   27   28
CONECT   27   50
CONECT   28   29   29   51
CONECT   29   30
CONECT   31   32   52
CONECT   32   33   33   53
CONECT   33   34
CONECT   34   54
CONECT   35   36   55
CONECT   36   56
END

HMDB0038808
     RDKit          3D
Luteolin 3'-(3''-acetylglucuronide)
 56 59  0  0  0  0  0  0  0  0999 V2000
    6.8607   -0.6429   -3.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.0755   -2.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -2.1363   -2.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -0.3541   -1.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.7810   -0.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5519   -1.1367    0.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1339   -2.4110    0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -0.1385    1.6348 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6709    1.1798    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    2.2050    1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    1.3135    1.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.1575    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.1852    0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4509    1.4209    0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    1.7426    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.8354    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2006    1.2254    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    0.2693    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -1.0714    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.9846    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -3.2020   -0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067   -1.4946    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4975   -2.3072   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961   -3.6461   -0.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -1.7148    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9352   -0.3749    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2412    0.1539    0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321    0.4155    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5479   -0.1400    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414    0.6907    0.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    2.5469    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    3.4985    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    3.0761    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    3.9911    1.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.1978   -0.7830 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1125   -0.1479   -1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708   -0.8884   -4.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7553   -1.1633   -2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    0.4442   -3.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -1.7516   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641   -1.1290    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -2.7421    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415   -0.6036    2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5508    2.0615    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640   -0.5844    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -0.2140    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -1.4861    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040   -4.3066   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6248   -2.3766   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6539    0.1782    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544    1.4863    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    2.8684    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    4.5558    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720    3.7859    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438    1.2476   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.5876   -2.0649 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 17 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 13 35  1  0
 35 36  1  0
 35  5  1  0
 33 15  1  0
 30 18  1  0
 29 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  6
  6 41  1  6
  7 42  1  0
  8 43  1  1
 11 44  1  0
 13 45  1  6
 16 46  1  0
 19 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 31 52  1  0
 32 53  1  0
 34 54  1  0
 35 55  1  6
 36 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₃H₂₀O₁₃

Average Molecular Weight

504.3971

Monoisotopic Molecular Weight

504.090390726

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC(=CC=C2O)C2=CC(=O)C3=C(O2)C=C(O)C=C3O)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)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)/t18-,19+,20-,21-,23+/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	177 - 180 °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	46.64 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]+	206.473	30932474
DeepCCS	[M-H]-	204.447	30932474
DeepCCS	[M-2H]-	237.685	30932474
DeepCCS	[M+Na]+	212.269	30932474
AllCCS	[M+H]+	212.3	32859911
AllCCS	[M+H-H2O]+	210.2	32859911
AllCCS	[M+NH4]+	214.1	32859911
AllCCS	[M+Na]+	214.7	32859911
AllCCS	[M-H]-	210.1	32859911
AllCCS	[M+Na-2H]-	210.9	32859911
AllCCS	[M+HCOO]-	211.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.89 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8922 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1906.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	92.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	401.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	364.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	531.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	729.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	413.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1572.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	286.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	462.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	290.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	311.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Luteolin 3'-(3''-acetylglucuronide)	CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC(=CC=C2O)C2=CC(=O)C3=C(O2)C=C(O)C=C3O)O[C@@H]([C@H]1O)C(O)=O	6191.6	Standard polar	33892256
Luteolin 3'-(3''-acetylglucuronide)	CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC(=CC=C2O)C2=CC(=O)C3=C(O2)C=C(O)C=C3O)O[C@@H]([C@H]1O)C(O)=O	4043.9	Standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide)	CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC(=CC=C2O)C2=CC(=O)C3=C(O2)C=C(O)C=C3O)O[C@@H]([C@H]1O)C(O)=O	4542.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Luteolin 3'-(3''-acetylglucuronide),1TMS,isomer #1	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4254.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TMS,isomer #2	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4252.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TMS,isomer #3	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4237.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TMS,isomer #4	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4185.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TMS,isomer #5	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4257.9	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TMS,isomer #6	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4215.0	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #1	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4218.1	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #10	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4184.9	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #11	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4183.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #12	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4190.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #13	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4140.9	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #14	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4130.9	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #15	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4203.8	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #2	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4192.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #3	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4133.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #4	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4179.5	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #5	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4213.5	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #6	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4214.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #7	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4159.5	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #8	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4144.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TMS,isomer #9	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4185.0	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #1	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4207.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #10	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4187.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #11	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4183.0	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #12	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4142.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #13	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4190.8	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #14	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4117.2	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #15	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4175.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #16	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](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@@H]1O	4198.2	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #17	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4200.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #18	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4187.2	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #19	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4207.0	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #2	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4136.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #20	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4145.2	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #3	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4185.0	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #4	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4203.8	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #5	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4138.8	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #6	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4193.5	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #7	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4175.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #8	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4188.2	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TMS,isomer #9	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4139.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #1	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4170.1	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #10	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](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@@H]1O[Si](C)(C)C	4213.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #11	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4154.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #12	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O	4207.5	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #13	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](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@@H]1O	4218.2	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #14	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](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@@H]1O	4213.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #15	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4231.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #2	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4222.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #3	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4207.2	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #4	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4219.1	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #5	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4167.8	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #6	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4212.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #7	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4227.2	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #8	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4150.1	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),4TMS,isomer #9	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4200.8	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),5TMS,isomer #1	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4247.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),5TMS,isomer #2	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4197.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),5TMS,isomer #3	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4241.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),5TMS,isomer #4	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O)O[C@@H](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@@H]1O[Si](C)(C)C	4228.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),5TMS,isomer #5	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](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@@H]1O[Si](C)(C)C	4214.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),5TMS,isomer #6	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C)[C@@H](C(=O)O[Si](C)(C)C)O[C@@H](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@@H]1O	4219.5	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TBDMS,isomer #1	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4467.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TBDMS,isomer #2	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@@H]1O	4474.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TBDMS,isomer #3	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4443.8	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TBDMS,isomer #4	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4396.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TBDMS,isomer #5	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4461.1	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),1TBDMS,isomer #6	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4473.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #1	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4591.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #10	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4597.9	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #11	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4642.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #12	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](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@@H]1O	4652.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #13	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4541.1	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #14	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4577.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #15	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4616.9	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #2	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4605.0	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #3	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4533.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #4	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4591.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #5	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4605.2	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #6	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@@H]1O	4604.3	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #7	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@@H]1O	4609.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #8	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](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@@H]1O	4559.9	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),2TBDMS,isomer #9	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](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@@H]1O	4618.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #1	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4777.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #10	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](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@@H]1O[Si](C)(C)C(C)(C)C	4788.5	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #11	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@@H]1O	4768.9	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #12	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](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@@H]1O	4732.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #13	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](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@@H]1O	4797.1	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #14	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](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@@H]1O	4763.4	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #15	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](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@@H]1O	4835.1	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #16	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](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@@H]1O	4853.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #17	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O	4822.0	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #18	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](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@@H]1O	4837.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #19	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](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@@H]1O	4873.5	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #2	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4705.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #20	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O	4750.7	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #3	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4767.5	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #4	CC(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4758.8	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #5	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4736.6	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #6	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4806.1	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #7	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)O[C@@H](OC2=CC(C3=CC(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4761.2	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #8	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](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@@H]1O[Si](C)(C)C(C)(C)C	4838.5	Semi standard non polar	33892256
Luteolin 3'-(3''-acetylglucuronide),3TBDMS,isomer #9	CC(=O)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](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@@H]1O[Si](C)(C)C(C)(C)C	4724.0	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'-(3''-acetylglucuronide) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9426700000-506d0c7324929cb71668	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) GC-MS (2 TMS) - 70eV, Positive	splash10-008l-9361147000-ecab6873a66b5cf461bc	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'-(3''-acetylglucuronide) 10V, Positive-QTOF	splash10-000i-0090830000-d74a3bdd3844515f82fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 20V, Positive-QTOF	splash10-000i-0090100000-b07c217235595621fd41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 40V, Positive-QTOF	splash10-00kr-0690000000-c988e31e4b1cb347c491	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 10V, Negative-QTOF	splash10-0k9i-2260960000-bca146fa0ead855f6be4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 20V, Negative-QTOF	splash10-000i-4191300000-b81889b32a8c6196cce0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 40V, Negative-QTOF	splash10-0a4u-6490000000-a05a9f76027915090abd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 10V, Negative-QTOF	splash10-0udi-0000090000-246e296674188de6dc47	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 20V, Negative-QTOF	splash10-0udi-0000090000-eab20e4909bbd95e1c07	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 40V, Negative-QTOF	splash10-0f6x-0709430000-d048271fdfce92f81f91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 10V, Positive-QTOF	splash10-0a4i-0000090000-cf2d6666ed603322b884	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 20V, Positive-QTOF	splash10-0a4i-0000090000-cf2d6666ed603322b884	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Luteolin 3'-(3''-acetylglucuronide) 40V, Positive-QTOF	splash10-0zfr-0914160000-6de879c40e472dcb82a4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018233

KNApSAcK ID

C00004505

Chemspider ID

8544266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10368818

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'-(3''-acetylglucuronide) (HMDB0038808)

MOL for HMDB0038808 (Luteolin 3'-(3''-acetylglucuronide))

3D MOL for HMDB0038808 (Luteolin 3'-(3''-acetylglucuronide))

3D SDF for HMDB0038808 (Luteolin 3'-(3''-acetylglucuronide))

3D-SDF for HMDB0038808 (Luteolin 3'-(3''-acetylglucuronide))

PDB for HMDB0038808 (Luteolin 3'-(3''-acetylglucuronide))

3D PDB for HMDB0038808 (Luteolin 3'-(3''-acetylglucuronide))

SMILES for HMDB0038808 (Luteolin 3'-(3''-acetylglucuronide))

INCHI for HMDB0038808 (Luteolin 3'-(3''-acetylglucuronide))

Structure for HMDB0038808 (Luteolin 3'-(3''-acetylglucuronide))

3D Structure for HMDB0038808 (Luteolin 3'-(3''-acetylglucuronide))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra