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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:06:24 UTC

Update Date

2021-09-24 03:06:24 UTC

HMDB ID

HMDB0303593

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isorhamnetin 3,7-diglucoside

Description

Isorhamnetin-3,7-diglucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on Isorhamnetin-3,7-diglucoside.

Structure

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

  Mrv0541 02241214322D          

 45 49  0  0  0  0            999 V2000
    4.2867   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2866    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
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 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 38  1  0  0  0  0
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 38 39  1  0  0  0  0
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 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0303593
     RDKit          3D
Isorhamnetin 3,7-diglucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -0.3265    5.9328    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    5.8912    1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    4.6259    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    3.4981    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    2.2270    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    1.0461    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    1.2320    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.3315    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474    0.6222    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.3169   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.0223   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -0.8175   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.5703   -2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -1.2141   -2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -2.7150   -2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -3.2303   -3.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -0.6712   -2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105   -1.7425   -1.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677    0.1903   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    1.3826   -1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369   -0.5579   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032    0.2441    1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1378   -1.9146   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -3.1959   -0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -0.9524   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0340    3.3264    2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29  6  2  0
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 26  8  1  0
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 41 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  1  0
M  END

  Mrv0541 02241214322D          

 45 49  0  0  0  0            999 V2000
    4.2867   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1430    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303593

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3

> <INCHI_KEY>
ZYYJHXKSQKLEBL-UHFFFAOYSA-N

> <FORMULA>
C28H32O17

> <MOLECULAR_WEIGHT>
640.5435

> <EXACT_MASS>
640.163949598

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
60.84215050914276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-2.267009333333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.097333763915781

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.223398412560115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457595923

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
145.90220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303593
     RDKit          3D
Isorhamnetin 3,7-diglucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -0.3265    5.9328    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    5.8912    1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    4.6259    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    3.4981    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    2.2270    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    1.0461    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    1.2320    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0474    0.6222    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.3169   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.0223   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -0.8175   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.5703   -2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1119   -1.1896    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -2.3432   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.1787    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -0.4625    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -0.3104   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1958   -0.1348    0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3439   -2.5466    0.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -2.6873   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -3.6721   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7254   -1.9077   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    2.1776    1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    3.3264    2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    4.5472    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    5.6896    2.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    6.9872    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154    5.5869   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6827   -2.9910   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -4.2020   -2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406   -0.1072   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954   -1.5165   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9432    1.4890   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140   -1.4543    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    0.1214    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -2.3676   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -3.6780   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    0.4265   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626   -0.6553    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901   -0.8928    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1138    0.7476    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9804   -3.2992   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -1.2936   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -1.2670   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9847    3.2088    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933    5.6155    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  2  0
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  8  9  2  0
  9 10  1  0
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 38 40  1  0
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  5 42  2  0
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 44  3  1  0
 29  6  2  0
 40 31  1  0
 26  8  1  0
 21 12  1  0
  1 46  1  0
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  4 49  1  0
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 12 51  1  0
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 31 64  1  0
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 40 73  1  0
 41 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  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       8.002  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.670  -6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.670  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.670  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.337  -4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.668   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.668   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.000  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.001   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.333   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.333  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.670   3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.668   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.668   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.000   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.000   3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.670   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.668  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.000  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.668   0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.335  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.667  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.667   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.002   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335   0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.335   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.002  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.337  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   15                                                  
CONECT   12   11   13   22                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13   20                                                       
CONECT   15   11   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   14   15   19                                                  
CONECT   21   16                                                            
CONECT   22   12   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   23   28                                                       
CONECT   30   31                                                            
CONECT   31   24   30   32                                                  
CONECT   32   28   31   33                                                  
CONECT   33   32                                                            
CONECT   34   18   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   36   40   43                                                  
CONECT   43   42                                                            
CONECT   44   39   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0303593
HETATM    1  C1  UNL     1      -0.327   5.933   0.883  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.626   5.891   1.504  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.207   4.626   1.607  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.587   3.498   1.142  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.166   2.227   1.247  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.456   1.046   0.801  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.133   1.232   0.611  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.698   0.331   0.223  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.047   0.622   0.053  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.970  -0.317  -0.363  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.305   0.022  -0.522  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.344  -0.818  -0.902  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.622  -0.570  -2.259  1.00  0.00           O  
HETATM   14  C10 UNL     1       6.747  -1.214  -2.702  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.662  -2.715  -2.528  1.00  0.00           C  
HETATM   16  O5  UNL     1       7.873  -3.230  -3.056  1.00  0.00           O  
HETATM   17  C12 UNL     1       8.000  -0.671  -2.013  1.00  0.00           C  
HETATM   18  O6  UNL     1       8.711  -1.742  -1.517  1.00  0.00           O  
HETATM   19  C13 UNL     1       7.568   0.190  -0.855  1.00  0.00           C  
HETATM   20  O7  UNL     1       6.984   1.383  -1.268  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.537  -0.558  -0.038  1.00  0.00           C  
HETATM   22  O8  UNL     1       6.203   0.244   1.084  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.504  -1.572  -0.607  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.138  -1.915  -0.447  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.782  -3.196  -0.719  1.00  0.00           O  
HETATM   26  C17 UNL     1       0.244  -0.952  -0.032  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.112  -1.190   0.148  1.00  0.00           C  
HETATM   28  O10 UNL     1      -1.518  -2.343  -0.077  1.00  0.00           O  
HETATM   29  C19 UNL     1      -1.993  -0.179   0.570  1.00  0.00           C  
HETATM   30  O11 UNL     1      -3.308  -0.463   0.717  1.00  0.00           O  
HETATM   31  C20 UNL     1      -4.331  -0.310  -0.249  1.00  0.00           C  
HETATM   32  O12 UNL     1      -5.499   0.099   0.389  1.00  0.00           O  
HETATM   33  C21 UNL     1      -5.927  -0.790   1.338  1.00  0.00           C  
HETATM   34  C22 UNL     1      -7.277  -0.232   1.834  1.00  0.00           C  
HETATM   35  O13 UNL     1      -8.196  -0.135   0.809  1.00  0.00           O  
HETATM   36  C23 UNL     1      -6.041  -2.215   0.953  1.00  0.00           C  
HETATM   37  O14 UNL     1      -7.344  -2.547   0.514  1.00  0.00           O  
HETATM   38  C24 UNL     1      -5.044  -2.687  -0.087  1.00  0.00           C  
HETATM   39  O15 UNL     1      -5.670  -3.672  -0.842  1.00  0.00           O  
HETATM   40  C25 UNL     1      -4.677  -1.566  -1.019  1.00  0.00           C  
HETATM   41  O16 UNL     1      -3.725  -1.908  -1.910  1.00  0.00           O  
HETATM   42  C26 UNL     1      -3.385   2.178   1.843  1.00  0.00           C  
HETATM   43  C27 UNL     1      -4.034   3.326   2.323  1.00  0.00           C  
HETATM   44  C28 UNL     1      -3.428   4.547   2.196  1.00  0.00           C  
HETATM   45  O17 UNL     1      -4.070   5.690   2.675  1.00  0.00           O  
HETATM   46  H1  UNL     1       0.001   6.987   0.975  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.415   5.587  -0.155  1.00  0.00           H  
HETATM   48  H3  UNL     1       0.368   5.247   1.415  1.00  0.00           H  
HETATM   49  H4  UNL     1      -0.614   3.580   0.675  1.00  0.00           H  
HETATM   50  H5  UNL     1       2.388   1.607   0.245  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.100  -1.907  -0.861  1.00  0.00           H  
HETATM   52  H7  UNL     1       6.882  -0.985  -3.781  1.00  0.00           H  
HETATM   53  H8  UNL     1       5.784  -3.132  -3.032  1.00  0.00           H  
HETATM   54  H9  UNL     1       6.683  -2.991  -1.427  1.00  0.00           H  
HETATM   55  H10 UNL     1       7.847  -4.202  -2.806  1.00  0.00           H  
HETATM   56  H11 UNL     1       8.641  -0.107  -2.712  1.00  0.00           H  
HETATM   57  H12 UNL     1       9.295  -1.516  -0.744  1.00  0.00           H  
HETATM   58  H13 UNL     1       8.454   0.373  -0.215  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.943   1.489  -2.250  1.00  0.00           H  
HETATM   60  H15 UNL     1       7.014  -1.454   0.369  1.00  0.00           H  
HETATM   61  H16 UNL     1       6.902   0.121   1.779  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.157  -2.368  -0.934  1.00  0.00           H  
HETATM   63  H18 UNL     1      -0.034  -3.678  -0.711  1.00  0.00           H  
HETATM   64  H19 UNL     1      -4.019   0.427  -0.987  1.00  0.00           H  
HETATM   65  H20 UNL     1      -5.263  -0.655   2.246  1.00  0.00           H  
HETATM   66  H21 UNL     1      -7.690  -0.893   2.624  1.00  0.00           H  
HETATM   67  H22 UNL     1      -7.114   0.748   2.326  1.00  0.00           H  
HETATM   68  H23 UNL     1      -9.118  -0.397   1.072  1.00  0.00           H  
HETATM   69  H24 UNL     1      -5.883  -2.850   1.849  1.00  0.00           H  
HETATM   70  H25 UNL     1      -7.504  -3.508   0.498  1.00  0.00           H  
HETATM   71  H26 UNL     1      -4.153  -3.137   0.379  1.00  0.00           H  
HETATM   72  H27 UNL     1      -5.980  -3.299  -1.696  1.00  0.00           H  
HETATM   73  H28 UNL     1      -5.600  -1.294  -1.634  1.00  0.00           H  
HETATM   74  H29 UNL     1      -3.023  -1.267  -2.076  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.927   1.271   2.036  1.00  0.00           H  
HETATM   76  H31 UNL     1      -4.985   3.209   2.770  1.00  0.00           H  
HETATM   77  H32 UNL     1      -4.993   5.615   3.104  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6   42   42
CONECT    6    7   29   29
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   50
CONECT   10   11   23   23
CONECT   11   12
CONECT   12   13   21   51
CONECT   13   14
CONECT   14   15   17   52
CONECT   15   16   53   54
CONECT   16   55
CONECT   17   18   19   56
CONECT   18   57
CONECT   19   20   21   58
CONECT   20   59
CONECT   21   22   60
CONECT   22   61
CONECT   23   24   62
CONECT   24   25   26   26
CONECT   25   63
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31
CONECT   31   32   40   64
CONECT   32   33
CONECT   33   34   36   65
CONECT   34   35   66   67
CONECT   35   68
CONECT   36   37   38   69
CONECT   37   70
CONECT   38   39   40   71
CONECT   39   72
CONECT   40   41   73
CONECT   41   74
CONECT   42   43   75
CONECT   43   44   44   76
CONECT   44   45
CONECT   45   77
END

HMDB0303593
     RDKit          3D
Isorhamnetin 3,7-diglucoside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -0.3265    5.9328    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    5.8912    1.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    4.6259    1.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    3.4981    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    2.2270    1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    1.0461    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    1.2320    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    0.3315    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474    0.6222    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697   -0.3169   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    0.0223   -0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -0.8175   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.5703   -2.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -1.2141   -2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6622   -2.7150   -2.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -3.2303   -3.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -0.6712   -2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7105   -1.7425   -1.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677    0.1903   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    1.3826   -1.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369   -0.5579   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032    0.2441    1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -1.5715   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -1.9146   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -3.1959   -0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -0.9524   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -1.1896    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -2.3432   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.1787    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -0.4625    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -0.3104   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986    0.0992    0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271   -0.7905    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2774   -0.2324    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1958   -0.1348    0.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0414   -2.2152    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3439   -2.5466    0.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0441   -2.6873   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -3.6721   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6770   -1.5655   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -1.9077   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    2.1776    1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    3.3264    2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276    4.5472    2.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    5.6896    2.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    6.9872    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154    5.5869   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    5.2471    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    3.5801    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    1.6071    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996   -1.9071   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8824   -0.9854   -3.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844   -3.1321   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827   -2.9910   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466   -4.2020   -2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406   -0.1072   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954   -1.5165   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537    0.3731   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432    1.4890   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140   -1.4543    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9019    0.1214    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -2.3676   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -3.6780   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0192    0.4265   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626   -0.6553    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901   -0.8928    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1138    0.7476    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1185   -0.3969    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827   -2.8499    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5039   -3.5085    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -3.1369    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   -3.2992   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -1.2936   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -1.2670   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.2715    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    3.2088    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933    5.6155    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₇

Average Molecular Weight

640.5435

Monoisotopic Molecular Weight

640.163949598

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3

InChI Key

ZYYJHXKSQKLEBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303593)

Food

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)
Parsley (FooDB: FOOD00131)

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)

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	-0.63	ALOGPS
logP	-2.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.9 m³·mol⁻¹	ChemAxon
Polarizability	60.84 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]+	236.8	32859911
AllCCS	[M+H-H2O]+	235.746	32859911
AllCCS	[M+Na]+	238.001	32859911
AllCCS	[M+NH4]+	237.739	32859911
AllCCS	[M-H]-	233.49	32859911
AllCCS	[M+Na-2H]-	236.003	32859911
AllCCS	[M+HCOO]-	238.894	32859911
DeepCCS	[M+H]+	232.781	30932474
DeepCCS	[M-H]-	230.456	30932474
DeepCCS	[M-2H]-	263.649	30932474
DeepCCS	[M+Na]+	238.521	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 - Isorhamnetin 3,7-diglucoside 10V, Positive-QTOF	splash10-03fr-0001904000-f11d8c06668fb340da68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 20V, Positive-QTOF	splash10-02t9-0108900000-84e176fca3ea2c87bb1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 40V, Positive-QTOF	splash10-014i-0219400000-3c9019780ebe61e3568a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 10V, Negative-QTOF	splash10-0550-0203729000-505f4fa9773ba5f9f8c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 20V, Negative-QTOF	splash10-06vi-0102902000-5c22cb6d7ff5555e1a96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 40V, Negative-QTOF	splash10-03di-3219300000-2bee19d32cbbb18c769d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 10V, Positive-QTOF	splash10-004l-0000904000-60b5205662e856fd429f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 20V, Positive-QTOF	splash10-004i-0000901000-60a69379284a89ee2be8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 40V, Positive-QTOF	splash10-004i-0000900000-09b9d71f10bec0f8414f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 10V, Negative-QTOF	splash10-000i-0000009000-33ca3b8c5ff51b82fe59	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 20V, Negative-QTOF	splash10-002r-0000509000-b96904665dbef97b94c0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3,7-diglucoside 40V, Negative-QTOF	splash10-004i-0000901000-a054d0d0062e0b1dbc8b	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

FDB016409

KNApSAcK ID

Not Available

Chemspider ID

4858895

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6239259

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 Isorhamnetin 3,7-diglucoside (HMDB0303593)

MOL for HMDB0303593 (Isorhamnetin 3,7-diglucoside)

3D MOL for HMDB0303593 (Isorhamnetin 3,7-diglucoside)

3D SDF for HMDB0303593 (Isorhamnetin 3,7-diglucoside)

3D-SDF for HMDB0303593 (Isorhamnetin 3,7-diglucoside)

PDB for HMDB0303593 (Isorhamnetin 3,7-diglucoside)

3D PDB for HMDB0303593 (Isorhamnetin 3,7-diglucoside)

SMILES for HMDB0303593 (Isorhamnetin 3,7-diglucoside)

INCHI for HMDB0303593 (Isorhamnetin 3,7-diglucoside)

Structure for HMDB0303593 (Isorhamnetin 3,7-diglucoside)

3D Structure for HMDB0303593 (Isorhamnetin 3,7-diglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra