Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:12:24 UTC

Update Date

2021-09-23 20:12:31 UTC

HMDB ID

HMDB0302732

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Hydroxyluteolin 7-glucoside

Description

6-hydroxyluteolin 7-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 6-hydroxyluteolin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxyluteolin 7-glucoside can be found in german camomile, which makes 6-hydroxyluteolin 7-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220422D          

 33 36  0  0  0  0            999 V2000
   -2.9464    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    2.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7844    2.5651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1370    1.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6673    1.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8450    1.2086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3754    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198    0.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    1.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    3.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 28  1  0  0  0  0
  4 18  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0302732
     RDKit          3D
6-Hydroxyluteolin 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.8401    0.0200   -3.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -0.0010   -2.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.0169   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -0.0403   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -0.0566    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   -0.0499   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7191   -0.0655    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696   -0.0880    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173   -0.1043    2.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -0.0953    2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.1182    3.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.0793    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.0476    0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -0.0335   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -0.0429    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.0293   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -0.0404    0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -0.0329    0.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7131    1.0075    1.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078    1.2615    0.7537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5846    2.1616    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154    2.4731    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026    0.0731    0.6576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8060    0.3153   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316   -1.2179    0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9836   -2.2656    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -1.2888    0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1889   -2.4416    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.0061   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    0.0088   -2.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.0040   -2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.0275   -3.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -0.0099   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -0.0097   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -0.0327   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6782   -0.0605   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7433   -0.1013    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -0.1293    4.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.0851    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.0615    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.0138   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.8840   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    1.5369    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    3.0398    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0077    2.9562    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588   -0.0372    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398    0.2523   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681   -1.4143   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -3.1286    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -1.1886    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -2.6503    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.0258   -3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.0374   -4.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33  2  1  0
 12  5  1  0
 33 14  1  0
 27 18  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 18 41  1  6
 20 42  1  6
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
 27 50  1  1
 28 51  1  0
 30 52  1  0
 32 53  1  0
M  END


  Mrv0541 02241220422D          

 33 36  0  0  0  0            999 V2000
   -2.9464    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -1.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    1.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    2.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7844    2.5651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1370    1.8192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6673    1.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8450    1.2086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3754    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198    0.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592    1.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    3.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 28  1  0  0  0  0
  4 18  1  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302732

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1

> <INCHI_KEY>
HYPKUHLLPBGDLF-IAAKTDFRSA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.3763

> <EXACT_MASS>
464.095476104

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10349254922271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-0.16850960299999973

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.007892087911156

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40564427813872

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549784256

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
109.02009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302732
     RDKit          3D
6-Hydroxyluteolin 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.8401    0.0200   -3.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -0.0010   -2.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.0169   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -0.0403   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -0.0566    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   -0.0499   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7191   -0.0655    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696   -0.0880    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173   -0.1043    2.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -0.0953    2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.1182    3.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.0793    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.0476    0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -0.0335   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -0.0429    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.0293   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -0.0404    0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -0.0329    0.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7131    1.0075    1.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078    1.2615    0.7537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5846    2.1616    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154    2.4731    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026    0.0731    0.6576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8060    0.3153   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316   -1.2179    0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9836   -2.2656    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -1.2888    0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1889   -2.4416    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.0061   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    0.0088   -2.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.0040   -2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.0275   -3.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -0.0099   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -0.0097   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -0.0327   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6782   -0.0605   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7433   -0.1013    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -0.1293    4.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.0851    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.0615    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.0138   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.8840   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    1.5369    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    3.0398    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0077    2.9562    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588   -0.0372    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398    0.2523   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681   -1.4143   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -3.1286    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -1.1886    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -2.6503    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.0258   -3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.0374   -4.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33  2  1  0
 12  5  1  0
 33 14  1  0
 27 18  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 18 41  1  6
 20 42  1  6
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
 27 50  1  1
 28 51  1  0
 30 52  1  0
 32 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.500   0.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.834   0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.834  -1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.500  -2.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.166  -1.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.166   0.220   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.833   0.990   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.833  -2.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.499  -1.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.499   0.220   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.165   0.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.168   3.300   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.165   2.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.168   0.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.502   0.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.502   2.530   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.833  -3.630   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.500  -3.630   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.168   4.840   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.836   3.300   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.167  -2.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.386   3.648   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.263   4.914   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.798   4.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.456   3.396   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.579   2.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.044   2.256   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.167   0.990   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -11.237   0.738   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.991   3.270   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -11.674   6.054   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.605   6.307   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.481   7.573   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21    3                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28    2   27                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0302732
HETATM    1  O1  UNL     1       2.840   0.020  -3.808  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.833  -0.001  -2.571  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.012  -0.017  -1.835  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.052  -0.040  -0.463  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.311  -0.057   0.287  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.526  -0.050  -0.338  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.719  -0.065   0.387  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.670  -0.088   1.758  1.00  0.00           C  
HETATM    9  O2  UNL     1       8.817  -0.104   2.538  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.440  -0.095   2.425  1.00  0.00           C  
HETATM   11  O3  UNL     1       6.406  -0.118   3.812  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.290  -0.079   1.663  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.903  -0.048   0.167  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.726  -0.033  -0.466  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.578  -0.043   0.282  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.693  -0.029  -0.297  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.782  -0.040   0.541  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.127  -0.033   0.343  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.713   1.007   1.083  1.00  0.00           O  
HETATM   20  C14 UNL     1      -5.008   1.262   0.754  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.585   2.162   1.856  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.915   2.473   1.598  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.903   0.073   0.658  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.806   0.315  -0.403  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.232  -1.218   0.395  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.984  -2.266   0.922  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.817  -1.289   0.925  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.189  -2.442   0.532  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.738  -0.006  -1.656  1.00  0.00           C  
HETATM   30  O11 UNL     1      -1.952   0.009  -2.325  1.00  0.00           O  
HETATM   31  C20 UNL     1       0.427   0.004  -2.452  1.00  0.00           C  
HETATM   32  O12 UNL     1       0.274   0.028  -3.812  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.641  -0.010  -1.841  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.931  -0.010  -2.413  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.622  -0.033  -1.398  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.678  -0.060  -0.093  1.00  0.00           H  
HETATM   37  H4  UNL     1       9.743  -0.101   2.181  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.255  -0.129   4.334  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.348  -0.085   2.188  1.00  0.00           H  
HETATM   40  H7  UNL     1       0.658  -0.061   1.366  1.00  0.00           H  
HETATM   41  H8  UNL     1      -3.473  -0.014  -0.707  1.00  0.00           H  
HETATM   42  H9  UNL     1      -5.032   1.884  -0.169  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.570   1.537   2.777  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.958   3.040   2.027  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.008   2.956   0.734  1.00  0.00           H  
HETATM   46  H13 UNL     1      -6.559  -0.037   1.568  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.340   0.252  -1.275  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.168  -1.414  -0.713  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.682  -3.129   0.542  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.879  -1.189   2.039  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.494  -2.650   1.214  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.018   0.026  -3.314  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.923   0.037  -4.502  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   33
CONECT    3    4    4   34
CONECT    4    5   13
CONECT    5    6    6   12
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   10
CONECT    9   37
CONECT   10   11   12   12
CONECT   11   38
CONECT   12   39
CONECT   13   14
CONECT   14   15   15   33
CONECT   15   16   40
CONECT   16   17   29   29
CONECT   17   18
CONECT   18   19   27   41
CONECT   19   20
CONECT   20   21   23   42
CONECT   21   22   43   44
CONECT   22   45
CONECT   23   24   25   46
CONECT   24   47
CONECT   25   26   27   48
CONECT   26   49
CONECT   27   28   50
CONECT   28   51
CONECT   29   30   31
CONECT   30   52
CONECT   31   32   33   33
CONECT   32   53
END

HMDB0302732
     RDKit          3D
6-Hydroxyluteolin 7-glucoside
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.8401    0.0200   -3.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -0.0010   -2.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -0.0169   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -0.0403   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3110   -0.0566    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   -0.0499   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7191   -0.0655    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696   -0.0880    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173   -0.1043    2.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4400   -0.0953    2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -0.1182    3.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.0793    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.0476    0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -0.0335   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -0.0429    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -0.0293   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -0.0404    0.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -0.0329    0.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7131    1.0075    1.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078    1.2615    0.7537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5846    2.1616    1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9154    2.4731    1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026    0.0731    0.6576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8060    0.3153   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316   -1.2179    0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9836   -2.2656    0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170   -1.2888    0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1889   -2.4416    0.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.0061   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    0.0088   -2.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.0040   -2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.0275   -3.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -0.0099   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -0.0097   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -0.0327   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6782   -0.0605   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7433   -0.1013    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551   -0.1293    4.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.0851    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -0.0615    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.0138   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317    1.8840   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    1.5369    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    3.0398    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0077    2.9562    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588   -0.0372    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398    0.2523   -1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681   -1.4143   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6823   -3.1286    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -1.1886    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -2.6503    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.0258   -3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.0374   -4.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33  2  1  0
 12  5  1  0
 33 14  1  0
 27 18  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 18 41  1  6
 20 42  1  6
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  6
 26 49  1  0
 27 50  1  1
 28 51  1  0
 30 52  1  0
 32 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₂

Average Molecular Weight

464.3763

Monoisotopic Molecular Weight

464.095476104

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1

InChI Key

HYPKUHLLPBGDLF-IAAKTDFRSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302732)

Food

Herb and spice

Herb

German camomile (FooDB: FOOD00107)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.46	ALOGPS
logP	-0.17	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.02 m³·mol⁻¹	ChemAxon
Polarizability	44.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	205.103	32859911
AllCCS	[M+H-H2O]+	202.801	32859911
AllCCS	[M+Na]+	207.817	32859911
AllCCS	[M+NH4]+	207.214	32859911
AllCCS	[M-H]-	201.485	32859911
AllCCS	[M+Na-2H]-	201.983	32859911
AllCCS	[M+HCOO]-	202.686	32859911
DeepCCS	[M+H]+	201.567	30932474
DeepCCS	[M-H]-	199.187	30932474
DeepCCS	[M-2H]-	232.428	30932474
DeepCCS	[M+Na]+	207.48	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 10V, Positive-QTOF	splash10-0uxr-0148900000-fb2dc775877310598a12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 20V, Positive-QTOF	splash10-0udi-0289100000-4dc1bb2a121a2d353835	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 40V, Positive-QTOF	splash10-0f7c-2793000000-4beb468d2d6743ca2009	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 10V, Negative-QTOF	splash10-0ik9-2305900000-eed06c03df8b98668f92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 20V, Negative-QTOF	splash10-0udi-1249200000-cebc5fa4a4781104dbf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 40V, Negative-QTOF	splash10-0zfu-6594000000-cbdb12a85458b83f49c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 10V, Positive-QTOF	splash10-0uxr-0009400000-82ee0af7a45dc332bf03	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 20V, Positive-QTOF	splash10-0udi-0009100000-7cb9d26c1cc75ab3087e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 40V, Positive-QTOF	splash10-0udi-0009000000-83a0d85bdd6b793b4e43	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 10V, Negative-QTOF	splash10-03di-0000900000-0c99867ed0f73f18e8ae	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 20V, Negative-QTOF	splash10-0ik9-0005900000-e1e3f4f430433969300b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-glucoside 40V, Negative-QTOF	splash10-0udi-0009100000-1b81e54574c3c212f536	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

185766

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 6-Hydroxyluteolin 7-glucoside (HMDB0302732)

MOL for HMDB0302732 (6-Hydroxyluteolin 7-glucoside)

3D MOL for HMDB0302732 (6-Hydroxyluteolin 7-glucoside)

3D SDF for HMDB0302732 (6-Hydroxyluteolin 7-glucoside)

3D-SDF for HMDB0302732 (6-Hydroxyluteolin 7-glucoside)

PDB for HMDB0302732 (6-Hydroxyluteolin 7-glucoside)

3D PDB for HMDB0302732 (6-Hydroxyluteolin 7-glucoside)

SMILES for HMDB0302732 (6-Hydroxyluteolin 7-glucoside)

INCHI for HMDB0302732 (6-Hydroxyluteolin 7-glucoside)

Structure for HMDB0302732 (6-Hydroxyluteolin 7-glucoside)

3D Structure for HMDB0302732 (6-Hydroxyluteolin 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra