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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 05:09:29 UTC

Update Date

2021-09-22 05:09:29 UTC

HMDB ID

HMDB0301692

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-O-diglucoside

Description

Quercetin 3-gentiobioside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-gentiobioside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-gentiobioside can be found in guava, opium poppy, and soy bean, which makes quercetin 3-gentiobioside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 09251202112D          

 44 48  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3417   -4.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2626   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5791   -4.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
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  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 20  1  0  0  0  0
  9 39  1  0  0  0  0
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 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  1  0  0  0
 35 42  1  6  0  0  0
 34 43  1  1  0  0  0
 32 44  1  0  0  0  0
M  END

HMDB0301692
     RDKit          3D
Quercetin 3-O-diglucoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -1.2749   -0.2084    2.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -0.1727    2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7552    1.6411    0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.1961   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4493    1.4806    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    1.0656   -0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7653    1.4181    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    1.0627    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.2866    0.1659 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4200   -1.0526    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 74  1  0
M  END


  Mrv0541 09251202112D          

 44 48  0  0  0  0            999 V2000
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   -7.3417   -4.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666   -3.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2625   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5480   -0.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5480    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2625    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5791   -4.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 20  1  0  0  0  0
  9 39  1  0  0  0  0
 12 19  1  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 43 28  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  1  0  0  0
 35 42  1  6  0  0  0
 34 43  1  1  0  0  0
 32 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301692

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

> <INCHI_KEY>
FDRQPMVGJOQVTL-DEFKTLOSSA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.5169

> <EXACT_MASS>
626.148299534

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.33328067861826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.9156709416666673

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451079543852972

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961192197187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.6888

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301692
     RDKit          3D
Quercetin 3-O-diglucoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -1.2749   -0.2084    2.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -0.1727    2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    0.7809    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.6411    0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.1961   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4493    1.4806    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    1.0656   -0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7653    1.4181    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    1.0627    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.2866    0.1659 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2724   -0.7085    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -2.0975    1.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4131   -2.5910    1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6269   -0.5556   -1.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4936   -0.9463   -1.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    1.9022   -1.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7797    2.0324   -2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    1.3530   -2.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4455    1.8056   -3.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    1.7175   -1.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8523    0.9807   -2.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    0.8554    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421    1.8155   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    2.9741   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    3.8190   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    3.5060   -2.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877    4.3717   -3.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145    2.3507   -2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    2.0095   -2.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    1.5343   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162   -0.0357    0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.9528    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312   -1.8614    2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953   -2.8311    3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -3.7275    3.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -2.9109    3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -2.0295    3.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -2.0753    3.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -1.0526    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    0.0654   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.0111   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    1.0475    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    2.5409    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -0.9140    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -2.4648    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -3.7115    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211   -2.3747    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -1.2264    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899   -3.2335   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -4.4202   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6221   -1.4606   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    0.4061   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -1.7834   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    2.9416   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    2.9360   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.2342   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    1.0888   -4.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    2.7952   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    0.0936   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    3.2634   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281    4.7181   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    5.2141   -3.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    2.6492   -3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    0.6182   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6152   -1.8053    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -4.4426    4.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -3.6728    4.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -2.7760    4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
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  3 27  2  0
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 29 30  1  0
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 31 32  1  0
 31 33  1  0
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 33 35  2  0
 27 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
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 41 42  1  0
 42 43  1  0
 42 44  2  0
 44  2  1  0
 25  5  1  0
 35 28  1  0
 44 37  1  0
 19 10  1  0
  5 45  1  6
  7 46  1  6
  8 47  1  0
  8 48  1  0
 10 49  1  1
 12 50  1  1
 13 51  1  0
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 15 54  1  1
 16 55  1  0
 17 56  1  6
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 21 60  1  1
 22 61  1  0
 23 62  1  6
 24 63  1  0
 25 64  1  1
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 29 66  1  0
 30 67  1  0
 32 68  1  0
 34 69  1  0
 35 70  1  0
 38 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
M  END

HEADER    PROTEIN                                 25-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.623   9.326   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.934  -5.097   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.704  -6.431   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.934  -7.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.394  -7.765   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.624  -6.431   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.394  -5.097   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.084  -6.431   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.625  -9.099   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.705  -9.098   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -15.244  -6.431   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.957  -2.224   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.957   0.856   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.957  -3.764   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -16.014  -7.764   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   39                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   19                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   12                                                            
CONECT   20   16                                                            
CONECT   21    2                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   43                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23   44                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   33   37   39                                                  
CONECT   39    9   38                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   28   34                                                       
CONECT   44   32                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0301692
HETATM    1  O1  UNL     1      -1.275  -0.208   2.581  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.434  -0.173   2.088  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.786   0.781   1.118  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.755   1.641   0.764  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.729   1.196  -0.141  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.449   1.481   0.508  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.602   1.066  -0.169  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.765   1.418   0.712  1.00  0.00           C  
HETATM    9  O4  UNL     1       3.998   1.063   0.296  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.244  -0.287   0.166  1.00  0.00           C  
HETATM   11  O5  UNL     1       5.272  -0.709   0.999  1.00  0.00           O  
HETATM   12  C7  UNL     1       5.334  -2.098   1.058  1.00  0.00           C  
HETATM   13  C8  UNL     1       6.413  -2.591   1.981  1.00  0.00           C  
HETATM   14  O6  UNL     1       6.244  -2.157   3.286  1.00  0.00           O  
HETATM   15  C9  UNL     1       5.534  -2.678  -0.327  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.541  -3.572  -0.700  1.00  0.00           O  
HETATM   17  C10 UNL     1       5.719  -1.553  -1.335  1.00  0.00           C  
HETATM   18  O8  UNL     1       6.940  -0.935  -1.197  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.627  -0.556  -1.255  1.00  0.00           C  
HETATM   20  O9  UNL     1       3.494  -0.946  -1.988  1.00  0.00           O  
HETATM   21  C12 UNL     1       1.583   1.902  -1.439  1.00  0.00           C  
HETATM   22  O10 UNL     1       2.780   2.032  -2.068  1.00  0.00           O  
HETATM   23  C13 UNL     1       0.457   1.353  -2.275  1.00  0.00           C  
HETATM   24  O11 UNL     1       0.445   1.806  -3.567  1.00  0.00           O  
HETATM   25  C14 UNL     1      -0.847   1.717  -1.535  1.00  0.00           C  
HETATM   26  O12 UNL     1      -1.852   0.981  -2.190  1.00  0.00           O  
HETATM   27  C15 UNL     1      -4.010   0.855   0.573  1.00  0.00           C  
HETATM   28  C16 UNL     1      -4.442   1.815  -0.414  1.00  0.00           C  
HETATM   29  C17 UNL     1      -3.800   2.974  -0.743  1.00  0.00           C  
HETATM   30  C18 UNL     1      -4.283   3.819  -1.731  1.00  0.00           C  
HETATM   31  C19 UNL     1      -5.450   3.506  -2.421  1.00  0.00           C  
HETATM   32  O13 UNL     1      -5.888   4.372  -3.387  1.00  0.00           O  
HETATM   33  C20 UNL     1      -6.115   2.351  -2.111  1.00  0.00           C  
HETATM   34  O14 UNL     1      -7.299   2.009  -2.795  1.00  0.00           O  
HETATM   35  C21 UNL     1      -5.616   1.534  -1.132  1.00  0.00           C  
HETATM   36  O15 UNL     1      -4.916  -0.036   0.984  1.00  0.00           O  
HETATM   37  C22 UNL     1      -4.672  -0.953   1.876  1.00  0.00           C  
HETATM   38  C23 UNL     1      -5.631  -1.861   2.280  1.00  0.00           C  
HETATM   39  C24 UNL     1      -5.395  -2.831   3.215  1.00  0.00           C  
HETATM   40  O16 UNL     1      -6.364  -3.727   3.605  1.00  0.00           O  
HETATM   41  C25 UNL     1      -4.144  -2.911   3.783  1.00  0.00           C  
HETATM   42  C26 UNL     1      -3.172  -2.029   3.408  1.00  0.00           C  
HETATM   43  O17 UNL     1      -1.902  -2.075   3.955  1.00  0.00           O  
HETATM   44  C27 UNL     1      -3.420  -1.053   2.462  1.00  0.00           C  
HETATM   45  H1  UNL     1      -0.855   0.065  -0.248  1.00  0.00           H  
HETATM   46  H2  UNL     1       1.483  -0.011  -0.363  1.00  0.00           H  
HETATM   47  H3  UNL     1       2.505   1.047   1.741  1.00  0.00           H  
HETATM   48  H4  UNL     1       2.743   2.541   0.808  1.00  0.00           H  
HETATM   49  H5  UNL     1       3.367  -0.914   0.437  1.00  0.00           H  
HETATM   50  H6  UNL     1       4.365  -2.465   1.429  1.00  0.00           H  
HETATM   51  H7  UNL     1       6.319  -3.712   2.019  1.00  0.00           H  
HETATM   52  H8  UNL     1       7.421  -2.375   1.569  1.00  0.00           H  
HETATM   53  H9  UNL     1       6.528  -1.226   3.397  1.00  0.00           H  
HETATM   54  H10 UNL     1       6.490  -3.234  -0.310  1.00  0.00           H  
HETATM   55  H11 UNL     1       4.934  -4.420  -1.044  1.00  0.00           H  
HETATM   56  H12 UNL     1       5.634  -2.051  -2.341  1.00  0.00           H  
HETATM   57  H13 UNL     1       7.622  -1.461  -1.688  1.00  0.00           H  
HETATM   58  H14 UNL     1       4.970   0.406  -1.727  1.00  0.00           H  
HETATM   59  H15 UNL     1       3.656  -1.783  -2.490  1.00  0.00           H  
HETATM   60  H16 UNL     1       1.250   2.942  -1.147  1.00  0.00           H  
HETATM   61  H17 UNL     1       3.074   2.936  -2.296  1.00  0.00           H  
HETATM   62  H18 UNL     1       0.507   0.234  -2.189  1.00  0.00           H  
HETATM   63  H19 UNL     1       0.866   1.089  -4.138  1.00  0.00           H  
HETATM   64  H20 UNL     1      -0.993   2.795  -1.572  1.00  0.00           H  
HETATM   65  H21 UNL     1      -1.923   0.094  -1.754  1.00  0.00           H  
HETATM   66  H22 UNL     1      -2.900   3.263  -0.224  1.00  0.00           H  
HETATM   67  H23 UNL     1      -3.728   4.718  -1.942  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.389   5.214  -3.601  1.00  0.00           H  
HETATM   69  H25 UNL     1      -7.618   2.649  -3.504  1.00  0.00           H  
HETATM   70  H26 UNL     1      -6.151   0.618  -0.895  1.00  0.00           H  
HETATM   71  H27 UNL     1      -6.615  -1.805   1.838  1.00  0.00           H  
HETATM   72  H28 UNL     1      -6.184  -4.443   4.296  1.00  0.00           H  
HETATM   73  H29 UNL     1      -3.928  -3.673   4.528  1.00  0.00           H  
HETATM   74  H30 UNL     1      -1.695  -2.776   4.635  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4   27   27
CONECT    4    5
CONECT    5    6   25   45
CONECT    6    7
CONECT    7    8   21   46
CONECT    8    9   47   48
CONECT    9   10
CONECT   10   11   19   49
CONECT   11   12
CONECT   12   13   15   50
CONECT   13   14   51   52
CONECT   14   53
CONECT   15   16   17   54
CONECT   16   55
CONECT   17   18   19   56
CONECT   18   57
CONECT   19   20   58
CONECT   20   59
CONECT   21   22   23   60
CONECT   22   61
CONECT   23   24   25   62
CONECT   24   63
CONECT   25   26   64
CONECT   26   65
CONECT   27   28   36
CONECT   28   29   29   35
CONECT   29   30   66
CONECT   30   31   31   67
CONECT   31   32   33
CONECT   32   68
CONECT   33   34   35   35
CONECT   34   69
CONECT   35   70
CONECT   36   37
CONECT   37   38   38   44
CONECT   38   39   71
CONECT   39   40   41   41
CONECT   40   72
CONECT   41   42   73
CONECT   42   43   44   44
CONECT   43   74
END

HMDB0301692
     RDKit          3D
Quercetin 3-O-diglucoside
 74 78  0  0  0  0  0  0  0  0999 V2000
   -1.2749   -0.2084    2.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342   -0.1727    2.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    0.7809    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.6411    0.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.1961   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4493    1.4806    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6022    1.0656   -0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7653    1.4181    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    1.0627    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.2866    0.1659 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2724   -0.7085    0.9986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -2.0975    1.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4131   -2.5910    1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -2.1569    3.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341   -2.6775   -0.3269 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5414   -3.5716   -0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193   -1.5527   -1.3349 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9399   -0.9347   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269   -0.5556   -1.2548 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4936   -0.9463   -1.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    1.9022   -1.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7797    2.0324   -2.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    1.3530   -2.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4455    1.8056   -3.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    1.7175   -1.5351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8523    0.9807   -2.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101    0.8554    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421    1.8155   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    2.9741   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    3.8190   -1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    3.5060   -2.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8877    4.3717   -3.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145    2.3507   -2.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    2.0095   -2.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156    1.5343   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162   -0.0357    0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.9528    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6312   -1.8614    2.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953   -2.8311    3.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3641   -3.7275    3.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -2.9109    3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -2.0295    3.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -2.0753    3.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -1.0526    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553    0.0654   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.0111   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    1.0475    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    2.5409    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   -0.9140    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -2.4648    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190   -3.7115    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211   -2.3747    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5283   -1.2264    3.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899   -3.2335   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -4.4202   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341   -2.0512   -2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6221   -1.4606   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    0.4061   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -1.7834   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    2.9416   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    2.9360   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    0.2342   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    1.0888   -4.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931    2.7952   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    0.0936   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    3.2634   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281    4.7181   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    5.2141   -3.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6182    2.6492   -3.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    0.6182   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6152   -1.8053    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -4.4426    4.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -3.6728    4.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -2.7760    4.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 27 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44  2  1  0
 25  5  1  0
 35 28  1  0
 44 37  1  0
 19 10  1  0
  5 45  1  6
  7 46  1  6
  8 47  1  0
  8 48  1  0
 10 49  1  1
 12 50  1  1
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  1
 16 55  1  0
 17 56  1  6
 18 57  1  0
 19 58  1  6
 20 59  1  0
 21 60  1  1
 22 61  1  0
 23 62  1  6
 24 63  1  0
 25 64  1  1
 26 65  1  0
 29 66  1  0
 30 67  1  0
 32 68  1  0
 34 69  1  0
 35 70  1  0
 38 71  1  0
 40 72  1  0
 41 73  1  0
 43 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	ChEBI
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucosyl-(1->6)-beta-D-glucoside	ChEBI
beta-D-Glucosyl-(1->6)-beta-D-glucoside	ChEBI
Quercetin 3-gentiobioside	ChEBI
Quercetin beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside	ChEBI
Quercetin-3-gentiobioside	ChEBI
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside	Generator
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside	Generator
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl b-D-glucosyl-(1->6)-b-D-glucoside	Generator
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucosyl-(1->6)-β-D-glucoside	Generator
b-D-Glucosyl-(1->6)-b-D-glucoside	Generator
Β-D-glucosyl-(1->6)-β-D-glucoside	Generator
Quercetin b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside	Generator
Quercetin β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside	Generator
Quercetin 3-b-gentiobioside	Generator
Quercetin 3-β-gentiobioside	Generator
Quercetin 3-O-gentobioside	MeSH

Chemical Formula

C₂₇H₃₀O₁₇

Average Molecular Weight

626.5169

Monoisotopic Molecular Weight

626.148299534

IUPAC Name

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

Traditional Name

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

CAS Registry Number

117-39-5

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

InChI Key

FDRQPMVGJOQVTL-DEFKTLOSSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Soy bean (FooDB: FOOD00085)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

Herb and spice

Spice

Opium poppy (FooDB: FOOD00438)

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	-0.48	ALOGPS
logP	-1.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	285.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.69 m³·mol⁻¹	ChemAxon
Polarizability	58.33 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.035	32859911
AllCCS	[M+H-H2O]+	231.903	32859911
AllCCS	[M+Na]+	234.331	32859911
AllCCS	[M+NH4]+	234.047	32859911
AllCCS	[M-H]-	229.406	32859911
AllCCS	[M+Na-2H]-	231.654	32859911
AllCCS	[M+HCOO]-	234.259	32859911
DeepCCS	[M+H]+	232.313	30932474
DeepCCS	[M-H]-	230.326	30932474
DeepCCS	[M-2H]-	264.216	30932474
DeepCCS	[M+Na]+	238.463	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 - Quercetin 3-O-diglucoside 10V, Positive-QTOF	splash10-0zfr-0239108000-bff4c4115f3f9737ba9c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 20V, Positive-QTOF	splash10-0udi-0249200000-8efd70d7072e09999a39	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 40V, Positive-QTOF	splash10-0udr-1956000000-0b30c81b5bfddad1ece7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 10V, Negative-QTOF	splash10-0fb9-3627209000-8ae9ea50231b0e08f803	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 20V, Negative-QTOF	splash10-0udi-2639002000-74a5f6b12687962b2792	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 40V, Negative-QTOF	splash10-0udi-4967000000-bb1a3957f614d759b13e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 10V, Positive-QTOF	splash10-0udi-0009002000-a1d4d251ab4456651473	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 20V, Positive-QTOF	splash10-0ui0-0009009000-df5b09cd194af1248d8c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 10V, Negative-QTOF	splash10-004i-0000009000-24c857ec6a6db06d77fb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 20V, Negative-QTOF	splash10-0fb9-0005009000-497846524e441d2421e8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-diglucoside 40V, Negative-QTOF	splash10-0udi-0019001000-97038254a33d54dc8776	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

FDB000178

KNApSAcK ID

C00005411

Chemspider ID

4478805

KEGG Compound ID

Not Available

BioCyc ID

CPD-14820

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5320834

PDB ID

Not Available

ChEBI ID

136778

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1864351

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Quercetin 3-O-diglucoside (HMDB0301692)

MOL for HMDB0301692 (Quercetin 3-O-diglucoside)

3D MOL for HMDB0301692 (Quercetin 3-O-diglucoside)

3D SDF for HMDB0301692 (Quercetin 3-O-diglucoside)

3D-SDF for HMDB0301692 (Quercetin 3-O-diglucoside)

PDB for HMDB0301692 (Quercetin 3-O-diglucoside)

3D PDB for HMDB0301692 (Quercetin 3-O-diglucoside)

SMILES for HMDB0301692 (Quercetin 3-O-diglucoside)

INCHI for HMDB0301692 (Quercetin 3-O-diglucoside)

Structure for HMDB0301692 (Quercetin 3-O-diglucoside)

3D Structure for HMDB0301692 (Quercetin 3-O-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra