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

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:50:17 UTC
Update Date2021-09-24 04:50:17 UTC
HMDB IDHMDB0303814
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Hydroxyluteolin 7-rhamnoside
Description6-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)


  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
Download

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

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
Download

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


  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

$$$$
Download

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

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
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PDB for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

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

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
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SMILES for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

CC1OC(OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O
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INCHI for HMDB0303814 (6-Hydroxyluteolin 7-rhamnoside)

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
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H20O11
Average Molecular Weight448.3769
Monoisotopic Molecular Weight448.100561482
IUPAC Name2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
Traditional Name2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one
CAS Registry NumberNot 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 KeyWBSLGYBCKVSSQR-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentAnthocyanidin-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.32ALOGPS
logP0.88ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.41ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity107.48 m³·mol⁻¹ChemAxon
Polarizability43.19 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+203.27132859911
AllCCS[M+H-H2O]+200.85532859911
AllCCS[M+Na]+206.12532859911
AllCCS[M+NH4]+205.4932859911
AllCCS[M-H]-200.20432859911
AllCCS[M+Na-2H]-200.60432859911
AllCCS[M+HCOO]-201.19932859911
DeepCCS[M+H]+201.23430932474
DeepCCS[M-H]-198.83930932474
DeepCCS[M-2H]-231.78230932474
DeepCCS[M+Na]+207.14730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 10V, Positive-QTOFsplash10-0udj-0149800000-b931c0794eabf4d868b02017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 20V, Positive-QTOFsplash10-0udi-0289100000-8bd36064124a9fe9b4952017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 40V, Positive-QTOFsplash10-000l-2792000000-a8963ac223d43d87d5ae2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 10V, Negative-QTOFsplash10-0f6t-2207900000-5bd61a0b914343a368d02017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 20V, Negative-QTOFsplash10-0udi-2249200000-2147f69823ddc7a1a4e92017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 40V, Negative-QTOFsplash10-0zfu-5494000000-728528a0400fb3d1bccc2017-06-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 10V, Positive-QTOFsplash10-0002-0000900000-6cdaf2bc31caca882f1d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 20V, Positive-QTOFsplash10-0002-0000900000-6cdaf2bc31caca882f1d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 40V, Positive-QTOFsplash10-014j-0419700000-8e0c9ce644e3bc61f1ba2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 10V, Negative-QTOFsplash10-0002-0000900000-e34b057bc120eef7d6a02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 20V, Negative-QTOFsplash10-0002-0000900000-578e80e06a8f791630d82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxyluteolin 7-rhamnoside 40V, Negative-QTOFsplash10-01t9-0955400000-d57d92c5c589d52431dc2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021743
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available