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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:50:17 UTC

Update Date

2021-09-24 04:50:17 UTC

HMDB ID

HMDB0303814

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Hydroxyluteolin 7-rhamnoside

Description

6-hydroxyluteolin 7-rhamnoside 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-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxyluteolin 7-rhamnoside can be found in mexican oregano, which makes 6-hydroxyluteolin 7-rhamnoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241221542D          

 32 35  0  0  0  0            999 V2000
   -0.1780    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -1.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -2.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0303814
     RDKit          3D
6-Hydroxyluteolin 7-rhamnoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.4391    1.4261   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    1.3780   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.1163   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.0704    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.3267   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -1.6776   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -0.7758   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.1877   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -0.3435   -0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.6993   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    0.3020   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    1.6408   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    2.6605   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    2.3730   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    3.3808   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    1.0604   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1571    0.7176   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    0.0351   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -2.0180   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -2.9713   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -4.1898   -0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -2.5182   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -3.4689   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -4.7918   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -3.0267   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -3.9314   -0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -0.0258    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.1381    1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365    1.2346    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    2.3044    2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    1.6440    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    2.9996    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    0.4437   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041    2.2063   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350    1.4430   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    2.1922   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    0.7147    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.2816    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    1.8782    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    3.7041    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    4.3419    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580    1.4454   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -0.9864   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -2.4079   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -5.5099   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -4.8990   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -0.0735    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -1.3238    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3317    1.0232    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    1.9603    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160    1.0941    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926    3.3598    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 25  6  1  0
 22  8  2  0
 18 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
M  END

  Mrv0541 02241221542D          

 32 35  0  0  0  0            999 V2000
   -0.1780    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -1.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -2.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303814

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-7-16(25)19(28)20(29)21(30-7)32-14-6-13-15(18(27)17(14)26)11(24)5-12(31-13)8-2-3-9(22)10(23)4-8/h2-7,16,19-23,25-29H,1H3

> <INCHI_KEY>
WBSLGYBCKVSSQR-UHFFFAOYSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.19327161244926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.8784003636666672

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.007900115027704

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.405647973406479

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003789495576

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
107.47640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303814
     RDKit          3D
6-Hydroxyluteolin 7-rhamnoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.4391    1.4261   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    1.3780   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.1163   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.0704    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.3267   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -1.6776   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -0.7758   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.1877   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -0.3435   -0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.6993   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    0.3020   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    1.6408   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    2.6605   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    2.3730   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    3.3808   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    1.0604   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1571    0.7176   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    0.0351   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -2.0180   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -2.9713   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -4.1898   -0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -2.5182   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -3.4689   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -4.7918   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -3.0267   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -3.9314   -0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -0.0258    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.1381    1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365    1.2346    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    2.3044    2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    1.6440    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    2.9996    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    0.4437   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041    2.2063   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350    1.4430   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    2.1922   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    0.7147    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.2816    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    1.8782    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    3.7041    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    4.3419    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580    1.4454   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -0.9864   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -2.4079   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -5.5099   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -4.8990   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -0.0735    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -1.3238    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3317    1.0232    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    1.9603    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160    1.0941    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926    3.3598    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 25  6  1  0
 22  8  2  0
 18 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.332   4.720   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.332   3.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.666   2.411   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.000   3.181   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.996  -0.872   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.330  -0.103   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.330   1.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.333   4.720   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.333   3.181   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.999   2.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.999   0.872   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.332   0.103   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.666   0.872   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.000   0.103   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.667   2.411   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.667   0.872   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.333   0.103   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.998  -2.206   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.667  -1.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.667   0.103   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.333   0.872   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.999   0.103   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.999  -1.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.333  -2.206   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.333  -3.745   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.996  -2.411   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.330  -3.181   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.330  -4.720   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.998  -3.181   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.664  -2.411   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.664  -0.872   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.998  -0.103   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3                                                            
CONECT    5    6   26   14                                                  
CONECT    6    5    7   31                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   15                                                  
CONECT   10    2    9   11                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13    3   12   14                                                  
CONECT   14    5   13                                                       
CONECT   15    9   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   11   16                                                       
CONECT   18   19                                                            
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   16   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   19   23   25                                                  
CONECT   25   24                                                            
CONECT   26    5   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   27   29   31                                                  
CONECT   31    6   30   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0303814
HETATM    1  C1  UNL     1      -5.439   1.426  -2.067  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.457   1.378  -0.901  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.887   0.116  -0.913  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.983  -0.070   0.131  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.413  -1.327  -0.016  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.105  -1.678  -0.115  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.084  -0.776  -0.080  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.244  -1.188  -0.185  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.225  -0.343  -0.154  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.497  -0.699  -0.251  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.552   0.302  -0.208  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.184   1.641  -0.062  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.111   2.661  -0.012  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.447   2.373  -0.106  1.00  0.00           C  
HETATM   15  O4  UNL     1       7.417   3.381  -0.058  1.00  0.00           O  
HETATM   16  C12 UNL     1       6.825   1.060  -0.249  1.00  0.00           C  
HETATM   17  O5  UNL     1       8.157   0.718  -0.348  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.891   0.035  -0.300  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.840  -2.018  -0.393  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.830  -2.971  -0.434  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.110  -4.190  -0.564  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.529  -2.518  -0.326  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.507  -3.469  -0.365  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.890  -4.792  -0.510  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.782  -3.027  -0.259  1.00  0.00           C  
HETATM   26  O8  UNL     1      -1.822  -3.931  -0.294  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.750  -0.026   1.441  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.591  -1.138   1.465  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.537   1.235   1.603  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.791   2.304   2.074  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.264   1.644   0.350  1.00  0.00           C  
HETATM   32  O11 UNL     1      -5.575   3.000   0.398  1.00  0.00           O  
HETATM   33  H1  UNL     1      -5.994   0.444  -2.029  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.204   2.206  -1.937  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.935   1.443  -3.041  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.721   2.192  -1.083  1.00  0.00           H  
HETATM   37  H5  UNL     1      -2.212   0.715   0.168  1.00  0.00           H  
HETATM   38  H6  UNL     1      -0.236   0.282   0.028  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.150   1.878   0.012  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.831   3.704   0.102  1.00  0.00           H  
HETATM   41  H9  UNL     1       7.123   4.342   0.048  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.858   1.445  -0.314  1.00  0.00           H  
HETATM   43  H11 UNL     1       6.226  -0.986  -0.414  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.839  -2.408  -0.480  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.198  -5.510  -0.544  1.00  0.00           H  
HETATM   46  H14 UNL     1      -1.663  -4.899  -0.394  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.009  -0.073   2.276  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.852  -1.324   0.520  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.332   1.023   2.376  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.036   1.960   2.576  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.216   1.094   0.272  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.593   3.360   1.318  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   31   36
CONECT    3    4
CONECT    4    5   27   37
CONECT    5    6
CONECT    6    7    7   25
CONECT    7    8   38
CONECT    8    9   22   22
CONECT    9   10
CONECT   10   11   19   19
CONECT   11   12   12   18
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   16
CONECT   15   41
CONECT   16   17   18   18
CONECT   17   42
CONECT   18   43
CONECT   19   20   44
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   45
CONECT   25   26
CONECT   26   46
CONECT   27   28   29   47
CONECT   28   48
CONECT   29   30   31   49
CONECT   30   50
CONECT   31   32   51
CONECT   32   52
END

HMDB0303814
     RDKit          3D
6-Hydroxyluteolin 7-rhamnoside
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.4391    1.4261   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    1.3780   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    0.1163   -0.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -0.0704    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -1.3267   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047   -1.6776   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -0.7758   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.1877   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -0.3435   -0.1537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.6993   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    0.3020   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    1.6408   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    2.6605   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4474    2.3730   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    3.3808   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    1.0604   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1571    0.7176   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    0.0351   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -2.0180   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -2.9713   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -4.1898   -0.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -2.5182   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -3.4689   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -4.7918   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -3.0267   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -3.9314   -0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -0.0258    1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -1.1381    1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365    1.2346    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909    2.3044    2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2639    1.6440    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751    2.9996    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    0.4437   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041    2.2063   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350    1.4430   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    2.1922   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120    0.7147    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.2816    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    1.8782    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    3.7041    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    4.3419    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580    1.4454   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258   -0.9864   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -2.4079   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -5.5099   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -4.8990   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086   -0.0735    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -1.3238    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3317    1.0232    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358    1.9603    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160    1.0941    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926    3.3598    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31  2  1  0
 25  6  1  0
 22  8  2  0
 18 11  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.3769

Monoisotopic Molecular Weight

448.100561482

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O11/c1-7-16(25)19(28)20(29)21(30-7)32-14-6-13-15(18(27)17(14)26)11(24)5-12(31-13)8-2-3-9(22)10(23)4-8/h2-7,16,19-23,25-29H,1H3

InChI Key

WBSLGYBCKVSSQR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Anthocyanidin
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Catechol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Ether
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303814)

Food

Herb and spice

Herb

Mexican oregano (FooDB: FOOD00102)

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	1.32	ALOGPS
logP	0.88	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.48 m³·mol⁻¹	ChemAxon
Polarizability	43.19 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]+	203.271	32859911
AllCCS	[M+H-H2O]+	200.855	32859911
AllCCS	[M+Na]+	206.125	32859911
AllCCS	[M+NH4]+	205.49	32859911
AllCCS	[M-H]-	200.204	32859911
AllCCS	[M+Na-2H]-	200.604	32859911
AllCCS	[M+HCOO]-	201.199	32859911
DeepCCS	[M+H]+	201.234	30932474
DeepCCS	[M-H]-	198.839	30932474
DeepCCS	[M-2H]-	231.782	30932474
DeepCCS	[M+Na]+	207.147	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-rhamnoside 10V, Positive-QTOF	splash10-0udj-0149800000-b931c0794eabf4d868b0	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 20V, Positive-QTOF	splash10-0udi-0289100000-8bd36064124a9fe9b495	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 40V, Positive-QTOF	splash10-000l-2792000000-a8963ac223d43d87d5ae	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 10V, Negative-QTOF	splash10-0f6t-2207900000-5bd61a0b914343a368d0	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 20V, Negative-QTOF	splash10-0udi-2249200000-2147f69823ddc7a1a4e9	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 40V, Negative-QTOF	splash10-0zfu-5494000000-728528a0400fb3d1bccc	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 10V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 20V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 40V, Positive-QTOF	splash10-014j-0419700000-8e0c9ce644e3bc61f1ba	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 10V, Negative-QTOF	splash10-0002-0000900000-e34b057bc120eef7d6a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 20V, Negative-QTOF	splash10-0002-0000900000-578e80e06a8f791630d8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 40V, Negative-QTOF	splash10-01t9-0955400000-d57d92c5c589d52431dc	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

FDB021743

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 6-Hydroxyluteolin 7-rhamnoside (HMDB0303814)

MOL for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

3D MOL for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

3D SDF for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

3D-SDF for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

PDB for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

3D PDB for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

SMILES for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

INCHI for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

Structure for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

3D Structure for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra