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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 04:06:05 UTC

Update Date

2021-09-23 04:06:06 UTC

HMDB ID

HMDB0301973

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin

Description

6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on 6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one.

Structure

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

  Mrv0541 02241212142D          

 41 45  0  0  0  0            999 V2000
   -3.8598    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0033    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0285   -4.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347   -4.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -3.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3 21  2  0  0  0  0
 21  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
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  6 18  2  0  0  0  0
  4 19  1  0  0  0  0
  3 20  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
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 26 37  1  6  0  0  0
 23 28  1  6  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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 35 38  1  6  0  0  0
 32 39  1  6  0  0  0
 33 40  1  1  0  0  0
 34 41  1  6  0  0  0
 21 27  1  1  0  0  0
M  END

HMDB0301973
     RDKit          3D
2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin
 71 75  0  0  0  0  0  0  0  0999 V2000
   -2.4962   -2.7708    3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -2.8027    2.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9253   -1.7022    2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -0.7862    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.3377    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    1.0032    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    1.8406    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.5744    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    0.8251    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.3616    0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    0.6917    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389    1.3746   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402    2.6342   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535    3.2399   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    2.7845   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104    3.5090   -0.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1347    0.9952    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    0.8720    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -0.6062    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6556   -2.3885    1.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6202   -0.0025   -0.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0677    0.9804    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    1.8590   -0.2654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4695    3.2955   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8842    2.2917   -1.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543    0.0197   -1.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7269   -0.7000   -1.4493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4094   -0.8274   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 66  1  1
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 38 68  1  6
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 40 70  1  1
 41 71  1  0
M  END

  Mrv0541 02241212142D          

 41 45  0  0  0  0            999 V2000
   -3.8598    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0648   -3.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2784   -2.3658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0753   -2.1523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2888   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950   -1.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285   -4.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347   -4.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679   -3.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3 21  2  0  0  0  0
 21  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 18  2  0  0  0  0
  4 19  1  0  0  0  0
  3 20  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
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  6  0  0  0
 23 28  1  6  0  0  0
 24 29  1  1  0  0  0
 25 30  1  6  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 35 38  1  6  0  0  0
 32 39  1  6  0  0  0
 33 40  1  1  0  0  0
 34 41  1  6  0  0  0
 21 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301973

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22-29,31-37H,1-2H3/t8-,9-,19-,20-,22+,23+,24+,25?,26+,27-/m0/s1

> <INCHI_KEY>
QXHHBGFIPDPRAX-WLOFNNONSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.5187

> <EXACT_MASS>
578.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
55.91895243287162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-0.03121280533333365

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.489449672716981

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196517192384065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826114733837

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
137.33899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301973
     RDKit          3D
2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin
 71 75  0  0  0  0  0  0  0  0999 V2000
   -2.4962   -2.7708    3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -2.8027    2.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9253   -1.7022    2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -0.7862    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.3377    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    1.0032    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    1.8406    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.5744    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    0.8251    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.3616    0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    0.6917    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389    1.3746   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402    2.6342   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535    3.2399   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    2.7845   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104    3.5090   -0.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9363    1.5288   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    0.9952    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    0.8720    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -0.6062    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -1.2262    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -2.4042    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -0.4789    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -1.0868    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -2.3885    1.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.2767   -0.1689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0328   -0.9494    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -0.0025   -0.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0677    0.9804    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    1.8590   -0.2654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4695    3.2955   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371    1.5128   -1.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8842    2.2917   -1.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543    0.0197   -1.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8892   -0.3824   -2.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.7000   -1.4493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4094   -0.8274   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.7750   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4102   -3.1552   -1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -3.1940    0.9860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7299   -4.5588    0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -3.4094    4.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -3.2805    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -1.7650    3.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -3.7471    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    0.1008    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    1.5464    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    2.5928   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    2.9968   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156    4.2275   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    3.1625   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0265    1.3919    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365   -0.1142    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -1.2021    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -3.1514    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -0.8107   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.3612   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824    1.9360    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    3.7995   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453    3.9050    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    3.3438   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1574    1.6786   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    2.9627   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5701   -0.1102   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300    0.2408   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016   -1.7341   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -0.0024   -3.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -3.1970   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -4.1489   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -2.6065    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -4.7492    1.5189 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 26 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 24  5  1  0
 36 28  1  0
 23  9  1  0
 19 12  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  4 46  1  0
  7 47  1  0
  8 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 25 55  1  0
 26 56  1  6
 28 57  1  6
 30 58  1  1
 31 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  6
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  6
 39 69  1  0
 40 70  1  1
 41 71  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      -7.205   2.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.539   2.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.872   2.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.539  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.205   0.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.871  -0.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.537   0.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.537   2.090   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.871   2.860   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.204   2.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.870   5.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.204   4.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.870   2.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.536   2.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.536   4.400   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.797   5.170   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.797   2.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.871  -1.760   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.539  -1.760   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.206   2.860   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.872   0.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.540   0.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.873  -0.220   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.873  -1.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.540  -2.530   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.206  -1.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.206  -0.220   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.207   0.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -15.207  -2.530   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.540  -4.070   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.563  -5.107   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -10.164  -6.594   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.677  -6.993   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.588  -5.904   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.986  -4.416   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.474  -4.018   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.872  -2.530   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.897  -3.327   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -11.253  -7.683   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.278  -8.480   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.100  -6.302   0.000  0.00  0.00           O+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2   21   20                                                  
CONECT    4   21    5   19                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    1    8                                                       
CONECT   10    8   12   13                                                  
CONECT   11   12   15                                                       
CONECT   12   10   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18    6                                                            
CONECT   19    4                                                            
CONECT   20    3                                                            
CONECT   21    3    4   27                                                  
CONECT   22   23   27                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   37                                                  
CONECT   27   22   26   21                                                  
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   32   36                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   38                                                  
CONECT   36   31   35   37                                                  
CONECT   37   26   36                                                       
CONECT   38   35                                                            
CONECT   39   32                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0301973
HETATM    1  C1  UNL     1      -2.496  -2.771   3.446  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.639  -2.803   2.172  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.925  -1.702   2.067  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.920  -0.786   1.075  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.442  -0.338   0.720  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.592   1.003   0.313  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.498   1.841   0.115  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.817   1.574   0.085  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.972   0.825   0.254  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.131   1.362   0.033  1.00  0.00           O  
HETATM   11  C8  UNL     1       5.261   0.692   0.181  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.539   1.375  -0.102  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.440   2.634  -0.748  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.654   3.240  -0.984  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.875   2.785  -0.677  1.00  0.00           C  
HETATM   16  O4  UNL     1      10.010   3.509  -0.976  1.00  0.00           O  
HETATM   17  C13 UNL     1       8.936   1.529  -0.034  1.00  0.00           C  
HETATM   18  O5  UNL     1      10.135   0.995   0.309  1.00  0.00           O  
HETATM   19  C14 UNL     1       7.740   0.872   0.228  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.206  -0.606   0.582  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.990  -1.226   0.829  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.909  -2.404   1.192  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.836  -0.479   0.655  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.578  -1.087   0.893  1.00  0.00           C  
HETATM   25  O7  UNL     1       1.656  -2.388   1.275  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.694  -1.277  -0.169  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.033  -0.949   0.096  1.00  0.00           O  
HETATM   28  C20 UNL     1      -3.620  -0.002  -0.712  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.068   0.980   0.149  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.993   1.859  -0.265  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.469   3.295  -0.377  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.737   1.513  -1.535  1.00  0.00           C  
HETATM   33  O10 UNL     1      -6.884   2.292  -1.579  1.00  0.00           O  
HETATM   34  C24 UNL     1      -6.054   0.020  -1.412  1.00  0.00           C  
HETATM   35  O11 UNL     1      -6.889  -0.382  -2.459  1.00  0.00           O  
HETATM   36  C25 UNL     1      -4.727  -0.700  -1.449  1.00  0.00           C  
HETATM   37  O12 UNL     1      -4.409  -0.827  -2.825  1.00  0.00           O  
HETATM   38  C26 UNL     1      -1.669  -2.775  -0.258  1.00  0.00           C  
HETATM   39  O13 UNL     1      -2.410  -3.155  -1.380  1.00  0.00           O  
HETATM   40  C27 UNL     1      -2.469  -3.194   0.986  1.00  0.00           C  
HETATM   41  O14 UNL     1      -2.730  -4.559   0.981  1.00  0.00           O  
HETATM   42  H1  UNL     1      -1.967  -3.409   4.211  1.00  0.00           H  
HETATM   43  H2  UNL     1      -3.482  -3.280   3.279  1.00  0.00           H  
HETATM   44  H3  UNL     1      -2.589  -1.765   3.880  1.00  0.00           H  
HETATM   45  H4  UNL     1      -0.979  -3.747   2.320  1.00  0.00           H  
HETATM   46  H5  UNL     1      -1.477   0.101   1.452  1.00  0.00           H  
HETATM   47  H6  UNL     1      -1.414   1.546   0.223  1.00  0.00           H  
HETATM   48  H7  UNL     1       1.963   2.593  -0.237  1.00  0.00           H  
HETATM   49  H8  UNL     1       5.489   2.997  -1.003  1.00  0.00           H  
HETATM   50  H9  UNL     1       7.616   4.228  -1.493  1.00  0.00           H  
HETATM   51  H10 UNL     1      10.911   3.162  -0.750  1.00  0.00           H  
HETATM   52  H11 UNL     1      11.027   1.392   0.161  1.00  0.00           H  
HETATM   53  H12 UNL     1       7.837  -0.114   0.729  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.109  -1.202   0.725  1.00  0.00           H  
HETATM   55  H14 UNL     1       0.990  -3.151   1.222  1.00  0.00           H  
HETATM   56  H15 UNL     1      -1.270  -0.811  -1.024  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.878   0.361  -1.456  1.00  0.00           H  
HETATM   58  H17 UNL     1      -5.782   1.936   0.536  1.00  0.00           H  
HETATM   59  H18 UNL     1      -5.004   3.800  -1.234  1.00  0.00           H  
HETATM   60  H19 UNL     1      -4.745   3.905   0.525  1.00  0.00           H  
HETATM   61  H20 UNL     1      -3.380   3.344  -0.445  1.00  0.00           H  
HETATM   62  H21 UNL     1      -5.157   1.679  -2.433  1.00  0.00           H  
HETATM   63  H22 UNL     1      -6.959   2.963  -0.882  1.00  0.00           H  
HETATM   64  H23 UNL     1      -6.570  -0.110  -0.437  1.00  0.00           H  
HETATM   65  H24 UNL     1      -7.630   0.241  -2.548  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.902  -1.734  -1.086  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.987  -0.002  -3.178  1.00  0.00           H  
HETATM   68  H27 UNL     1      -0.668  -3.197  -0.262  1.00  0.00           H  
HETATM   69  H28 UNL     1      -2.532  -4.149  -1.361  1.00  0.00           H  
HETATM   70  H29 UNL     1      -3.402  -2.607   0.952  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.550  -4.749   1.519  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   26   46
CONECT    5    6    6   24
CONECT    6    7    8
CONECT    7   47
CONECT    8    9    9   48
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   20   20
CONECT   12   13   13   19
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   17
CONECT   16   51
CONECT   17   18   19   19
CONECT   18   52
CONECT   19   53
CONECT   20   21   54
CONECT   21   22   22   23
CONECT   23   24   24
CONECT   24   25
CONECT   25   55
CONECT   26   27   38   56
CONECT   27   28
CONECT   28   29   36   57
CONECT   29   30
CONECT   30   31   32   58
CONECT   31   59   60   61
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   36   64
CONECT   35   65
CONECT   36   37   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   70
CONECT   41   71
END

HMDB0301973
     RDKit          3D
2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin
 71 75  0  0  0  0  0  0  0  0999 V2000
   -2.4962   -2.7708    3.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -2.8027    2.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9253   -1.7022    2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -0.7862    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.3377    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    1.0032    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    1.8406    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8166    1.5744    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    0.8251    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    1.3616    0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    0.6917    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5389    1.3746   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4402    2.6342   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535    3.2399   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    2.7845   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0104    3.5090   -0.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9363    1.5288   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    0.9952    0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7399    0.8720    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058   -0.6062    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -1.2262    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -2.4042    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -0.4789    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -1.0868    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -2.3885    1.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -1.2767   -0.1689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0328   -0.9494    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202   -0.0025   -0.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0677    0.9804    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    1.8590   -0.2654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4695    3.2955   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371    1.5128   -1.5351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8842    2.2917   -1.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0543    0.0197   -1.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8892   -0.3824   -2.4589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.7000   -1.4493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4094   -0.8274   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6687   -2.7750   -0.2575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4102   -3.1552   -1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -3.1940    0.9860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7299   -4.5588    0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -3.4094    4.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -3.2805    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -1.7650    3.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -3.7471    2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773    0.1008    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    1.5464    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    2.5928   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    2.9968   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156    4.2275   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    3.1625   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0265    1.3919    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365   -0.1142    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -1.2021    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -3.1514    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -0.8107   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.3612   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824    1.9360    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    3.7995   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453    3.9050    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    3.3438   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1574    1.6786   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9586    2.9627   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5701   -0.1102   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6300    0.2408   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016   -1.7341   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -0.0024   -3.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -3.1970   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -4.1489   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -2.6065    0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -4.7492    1.5189 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 26 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 24  5  1  0
 36 28  1  0
 23  9  1  0
 19 12  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  4 46  1  0
  7 47  1  0
  8 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 25 55  1  0
 26 56  1  6
 28 57  1  6
 30 58  1  1
 31 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  6
 33 63  1  0
 34 64  1  1
 35 65  1  0
 36 66  1  1
 37 67  1  0
 38 68  1  6
 39 69  1  0
 40 70  1  1
 41 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2''-O-a-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin	Generator
2''-O-Α-L-rhamnosyl-6-C-quinovopyranosyl-luteolin	Generator

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Weight

578.5187

Monoisotopic Molecular Weight

578.163555668

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22-29,31-37H,1-2H3/t8-,9-,19-,20-,22+,23+,24+,25?,26+,27-/m0/s1

InChI Key

QXHHBGFIPDPRAX-WLOFNNONSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301973)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

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	0.81	ALOGPS
logP	-0.031	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.34 m³·mol⁻¹	ChemAxon
Polarizability	55.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	232.141	32859911
AllCCS	[M+H-H2O]+	230.616	32859911
AllCCS	[M+Na]+	233.915	32859911
AllCCS	[M+NH4]+	233.524	32859911
AllCCS	[M-H]-	230.542	32859911
AllCCS	[M+Na-2H]-	232.941	32859911
AllCCS	[M+HCOO]-	235.722	32859911
DeepCCS	[M+H]+	230.448	30932474
DeepCCS	[M-H]-	228.19	30932474
DeepCCS	[M-2H]-	261.938	30932474
DeepCCS	[M+Na]+	236.455	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 - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 10V, Positive-QTOF	splash10-02cr-0100970000-7ae226eeac7216da8242	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 20V, Positive-QTOF	splash10-00lr-0300900000-9c8e26cf0b98d59c6fb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 40V, Positive-QTOF	splash10-015a-3938810000-26ddfc6ac53c3eb0e4ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 10V, Negative-QTOF	splash10-004i-1211590000-2a47a492ede30f2498e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 20V, Negative-QTOF	splash10-08gi-2516930000-97446818d48e10ec2228	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 40V, Negative-QTOF	splash10-03dj-6916300000-cc808630fd520809946b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 10V, Positive-QTOF	splash10-004i-0000090000-ed76a1e0332f66700602	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 20V, Positive-QTOF	splash10-004i-0000090000-ed76a1e0332f66700602	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 40V, Positive-QTOF	splash10-002b-0400890000-d51cff5240bbf4bbfffa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 10V, Negative-QTOF	splash10-004i-0000090000-205d908166a11e471cd9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 20V, Negative-QTOF	splash10-004i-0000090000-6ecc991f16d1ad27701f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin 40V, Negative-QTOF	splash10-004i-0922550000-b392f4176bd01bd6a0a4	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

FDB001699

KNApSAcK ID

Not Available

Chemspider ID

59696232

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 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin (HMDB0301973)

MOL for HMDB0301973 (2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin)

3D MOL for HMDB0301973 (2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin)

3D SDF for HMDB0301973 (2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin)

3D-SDF for HMDB0301973 (2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin)

PDB for HMDB0301973 (2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin)

3D PDB for HMDB0301973 (2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin)

SMILES for HMDB0301973 (2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin)

INCHI for HMDB0301973 (2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin)

Structure for HMDB0301973 (2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin)

3D Structure for HMDB0301973 (2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra