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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:06:53 UTC

Update Date

2021-09-24 03:06:53 UTC

HMDB ID

HMDB0303594

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isorhamnetin 3-glucoside 7-rhamnoside

Description

Isorhamnetin 3-glucoside 7-rhamnoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isorhamnetin 3-glucoside 7-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-glucoside 7-rhamnoside can be found in sea-buckthornberry and swede, which makes isorhamnetin 3-glucoside 7-rhamnoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 09101207242D          

 44 48  0  0  0  0            999 V2000
    3.2928    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -3.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8639   -5.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8638   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -5.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -5.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4230   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8520    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9941    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 21  1  0  0  0  0
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 39 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
 35 44  1  6  0  0  0
M  END

HMDB0303594
     RDKit          3D
Isorhamnetin 3-glucoside 7-rhamnoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -1.1978    5.6542   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    5.4437   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    4.2049    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    3.0863    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    1.8396    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    0.7598    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.0877    0.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    0.1963    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643    0.6143   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -0.2615   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3834   -3.4388    0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -1.1699    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0495   -2.7558    0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0489   -1.0376    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   -1.4146   -0.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0754   -0.7864   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9058   -0.1703    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4071    0.7404    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400   -2.3657    1.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0194   -3.0332    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 73  1  0
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 42 75  1  0
 44 76  1  0
M  END


  Mrv0541 09101207242D          

 44 48  0  0  0  0            999 V2000
    3.2928    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8638   -3.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -5.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -5.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    0.9864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4231    1.3989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1375    0.9864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1375    0.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4230   -0.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4230   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    2.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    1.3989    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 40  1  0  0  0  0
 14 20  1  0  0  0  0
 10 28  1  0  0  0  0
  4 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
 27 26  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
 32 33  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
 39 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
 35 44  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303594

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1

> <INCHI_KEY>
NEJKEXUJCSYMCC-PXBUXKMDSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
60.446067784285674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.2200993666666664

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.097342088805336

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.223402153692817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

> <JCHEM_REFRACTIVITY>
144.35850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303594
     RDKit          3D
Isorhamnetin 3-glucoside 7-rhamnoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -1.1978    5.6542   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    5.4437   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    4.2049    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    3.0863    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    1.8396    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    0.7598    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.0877    0.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    0.1963    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643    0.6143   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -0.2615   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.2572   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -0.4665   -0.4389 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4790   -0.1069    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    0.5361    0.0867 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    0.8657    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859   -0.4370   -0.7701 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5719    0.1922   -1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270   -0.7644   -1.9756 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5710   -2.1174   -2.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -0.2199   -1.8246 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3175   -0.8738   -2.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -1.5963    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -2.0939    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.4388    0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -1.1699    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -1.5493    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -2.7558    0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -0.5694    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -1.0376    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   -1.4146   -0.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0754   -0.7864   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247   -1.2926    0.3533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9058   -0.1703    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4071    0.7404    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400   -2.3657    1.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0194   -3.0332    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -3.3952    0.8572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8955   -3.5800    1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -2.8978   -0.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0727   -3.0483   -1.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    1.7706    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    2.8699    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474    4.0826    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    5.1900    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    4.8345   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    6.6375   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    5.7677   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    3.2102   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.6893   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -1.5597   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    1.4368   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128   -0.0237    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043    1.0422    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    1.7621    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -1.3438   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529    0.7384   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920   -0.2442   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197   -2.5832   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    0.8612   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -0.3890   -2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -2.3573   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -3.9685    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -1.1680   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8285   -1.7348   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662    0.3502    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8279   -0.6576    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859    1.2110    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -1.8858    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187   -3.7989    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -4.3734    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -4.3292    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -3.4591   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   -2.3275   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539    0.8415    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533    2.7292    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062    5.1429    1.0872 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
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43  3  1  0
 28  6  2  0
 39 30  1  0
 25  8  1  0
 20 12  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 12 50  1  6
 14 51  1  6
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  1
 17 56  1  0
 18 57  1  6
 19 58  1  0
 20 59  1  6
 21 60  1  0
 22 61  1  0
 24 62  1  0
 30 63  1  6
 32 64  1  6
 33 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  1
 36 69  1  0
 37 70  1  6
 38 71  1  0
 39 72  1  6
 40 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
M  END

HEADER    PROTEIN                                 10-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-12         0                                  
HETATM    1  C   UNK     0       6.147   2.611   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.813   1.841   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.813   0.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.147  -0.469   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.147  -2.009   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.813  -2.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.479  -2.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.479  -0.469   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.146  -2.779   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.146  -4.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.812  -5.089   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.812  -6.629   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.522  -4.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.855  -5.089   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.189  -4.319   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.189  -2.779   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.855  -2.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.522  -2.779   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.812  -2.009   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.855  -6.629   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.480   0.301   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.146  -7.399   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.146  -8.939   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.479  -9.709   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.813  -8.939   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.813  -7.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.479  -6.629   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.479  -5.089   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.147  -6.629   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.147  -9.709   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.479 -11.249   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.812  -9.709   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.812 -11.249   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.189   0.301   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.189   1.841   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.523   2.611   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.857   1.841   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.857   0.301   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.523  -0.469   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.523  -2.009   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.190  -0.469   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.190   2.611   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.523   4.151   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.856   2.611   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   19                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    9                                                       
CONECT   20   14                                                            
CONECT   21    4                                                            
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   10   27                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23   33                                                       
CONECT   33   32                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   16   39                                                       
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0303594
HETATM    1  C1  UNL     1      -1.198   5.654  -0.941  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.473   5.444  -0.377  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.869   4.205   0.097  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.068   3.086   0.056  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.468   1.840   0.533  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.482   0.760   0.467  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.205   1.088   0.266  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.742   0.196   0.197  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.064   0.614  -0.016  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.117  -0.262  -0.103  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.377   0.257  -0.314  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.572  -0.466  -0.439  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.479  -0.107   0.553  1.00  0.00           O  
HETATM   14  C10 UNL     1       7.600   0.536   0.087  1.00  0.00           C  
HETATM   15  C11 UNL     1       8.478   0.866   1.274  1.00  0.00           C  
HETATM   16  C12 UNL     1       8.386  -0.437  -0.770  1.00  0.00           C  
HETATM   17  O5  UNL     1       9.572   0.192  -1.147  1.00  0.00           O  
HETATM   18  C13 UNL     1       7.527  -0.764  -1.976  1.00  0.00           C  
HETATM   19  O6  UNL     1       7.571  -2.117  -2.221  1.00  0.00           O  
HETATM   20  C14 UNL     1       6.130  -0.220  -1.825  1.00  0.00           C  
HETATM   21  O7  UNL     1       5.318  -0.874  -2.757  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.867  -1.596   0.025  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.567  -2.094   0.240  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.383  -3.439   0.359  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.540  -1.170   0.319  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.769  -1.549   0.526  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.050  -2.756   0.650  1.00  0.00           O  
HETATM   28  C19 UNL     1      -1.751  -0.569   0.592  1.00  0.00           C  
HETATM   29  O10 UNL     1      -3.049  -1.038   0.786  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.878  -1.415  -0.294  1.00  0.00           C  
HETATM   31  O11 UNL     1      -5.075  -0.786  -0.334  1.00  0.00           O  
HETATM   32  C21 UNL     1      -6.125  -1.293   0.353  1.00  0.00           C  
HETATM   33  C22 UNL     1      -6.906  -0.170   1.002  1.00  0.00           C  
HETATM   34  O12 UNL     1      -7.407   0.740   0.074  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.840  -2.366   1.362  1.00  0.00           C  
HETATM   36  O13 UNL     1      -7.019  -3.033   1.683  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.858  -3.395   0.857  1.00  0.00           C  
HETATM   38  O14 UNL     1      -3.895  -3.580   1.845  1.00  0.00           O  
HETATM   39  C25 UNL     1      -4.143  -2.898  -0.380  1.00  0.00           C  
HETATM   40  O15 UNL     1      -5.073  -3.048  -1.437  1.00  0.00           O  
HETATM   41  C26 UNL     1      -3.717   1.771   1.057  1.00  0.00           C  
HETATM   42  C27 UNL     1      -4.573   2.870   1.125  1.00  0.00           C  
HETATM   43  C28 UNL     1      -4.147   4.083   0.645  1.00  0.00           C  
HETATM   44  O16 UNL     1      -4.985   5.190   0.703  1.00  0.00           O  
HETATM   45  H1  UNL     1      -0.872   4.835  -1.585  1.00  0.00           H  
HETATM   46  H2  UNL     1      -1.157   6.637  -1.477  1.00  0.00           H  
HETATM   47  H3  UNL     1      -0.477   5.768  -0.082  1.00  0.00           H  
HETATM   48  H4  UNL     1      -1.089   3.210  -0.372  1.00  0.00           H  
HETATM   49  H5  UNL     1       2.224   1.689  -0.113  1.00  0.00           H  
HETATM   50  H6  UNL     1       5.444  -1.560  -0.354  1.00  0.00           H  
HETATM   51  H7  UNL     1       7.390   1.437  -0.529  1.00  0.00           H  
HETATM   52  H8  UNL     1       8.513  -0.024   1.921  1.00  0.00           H  
HETATM   53  H9  UNL     1       9.504   1.042   0.851  1.00  0.00           H  
HETATM   54  H10 UNL     1       8.087   1.762   1.762  1.00  0.00           H  
HETATM   55  H11 UNL     1       8.650  -1.344  -0.224  1.00  0.00           H  
HETATM   56  H12 UNL     1       9.453   0.738  -1.959  1.00  0.00           H  
HETATM   57  H13 UNL     1       7.992  -0.244  -2.850  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.720  -2.583  -2.070  1.00  0.00           H  
HETATM   59  H15 UNL     1       6.123   0.861  -2.024  1.00  0.00           H  
HETATM   60  H16 UNL     1       4.467  -0.389  -2.826  1.00  0.00           H  
HETATM   61  H17 UNL     1       3.645  -2.357  -0.031  1.00  0.00           H  
HETATM   62  H18 UNL     1       0.608  -3.968   0.503  1.00  0.00           H  
HETATM   63  H19 UNL     1      -3.309  -1.168  -1.233  1.00  0.00           H  
HETATM   64  H20 UNL     1      -6.829  -1.735  -0.416  1.00  0.00           H  
HETATM   65  H21 UNL     1      -6.366   0.350   1.792  1.00  0.00           H  
HETATM   66  H22 UNL     1      -7.828  -0.658   1.444  1.00  0.00           H  
HETATM   67  H23 UNL     1      -8.186   1.211   0.464  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.476  -1.886   2.291  1.00  0.00           H  
HETATM   69  H25 UNL     1      -7.119  -3.799   1.045  1.00  0.00           H  
HETATM   70  H26 UNL     1      -5.347  -4.373   0.691  1.00  0.00           H  
HETATM   71  H27 UNL     1      -3.281  -4.329   1.646  1.00  0.00           H  
HETATM   72  H28 UNL     1      -3.265  -3.459  -0.672  1.00  0.00           H  
HETATM   73  H29 UNL     1      -4.974  -2.327  -2.106  1.00  0.00           H  
HETATM   74  H30 UNL     1      -4.054   0.841   1.468  1.00  0.00           H  
HETATM   75  H31 UNL     1      -5.553   2.729   1.557  1.00  0.00           H  
HETATM   76  H32 UNL     1      -5.906   5.143   1.087  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   48
CONECT    5    6   41   41
CONECT    6    7   28   28
CONECT    7    8
CONECT    8    9    9   25
CONECT    9   10   49
CONECT   10   11   22   22
CONECT   11   12
CONECT   12   13   20   50
CONECT   13   14
CONECT   14   15   16   51
CONECT   15   52   53   54
CONECT   16   17   18   55
CONECT   17   56
CONECT   18   19   20   57
CONECT   19   58
CONECT   20   21   59
CONECT   21   60
CONECT   22   23   61
CONECT   23   24   25   25
CONECT   24   62
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30
CONECT   30   31   39   63
CONECT   31   32
CONECT   32   33   35   64
CONECT   33   34   65   66
CONECT   34   67
CONECT   35   36   37   68
CONECT   36   69
CONECT   37   38   39   70
CONECT   38   71
CONECT   39   40   72
CONECT   40   73
CONECT   41   42   74
CONECT   42   43   43   75
CONECT   43   44
CONECT   44   76
END

HMDB0303594
     RDKit          3D
Isorhamnetin 3-glucoside 7-rhamnoside
 76 80  0  0  0  0  0  0  0  0999 V2000
   -1.1978    5.6542   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    5.4437   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    4.2049    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    3.0863    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    1.8396    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    0.7598    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    1.0877    0.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    0.1963    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643    0.6143   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -0.2615   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.2572   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -0.4665   -0.4389 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4790   -0.1069    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998    0.5361    0.0867 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    0.8657    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859   -0.4370   -0.7701 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5719    0.1922   -1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270   -0.7644   -1.9756 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5710   -2.1174   -2.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -0.2199   -1.8246 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3175   -0.8738   -2.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -1.5963    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -2.0939    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.4388    0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400   -1.1699    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -1.5493    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -2.7558    0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -0.5694    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -1.0376    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   -1.4146   -0.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0754   -0.7864   -0.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1247   -1.2926    0.3533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9058   -0.1703    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4071    0.7404    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400   -2.3657    1.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0194   -3.0332    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -3.3952    0.8572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8955   -3.5800    1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -2.8978   -0.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0727   -3.0483   -1.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167    1.7706    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    2.8699    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474    4.0826    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    5.1900    0.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    4.8345   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    6.6375   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    5.7677   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    3.2102   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.6893   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -1.5597   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    1.4368   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5128   -0.0237    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5043    1.0422    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866    1.7621    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6498   -1.3438   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529    0.7384   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920   -0.2442   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197   -2.5832   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233    0.8612   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673   -0.3890   -2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -2.3573   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -3.9685    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -1.1680   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8285   -1.7348   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3662    0.3502    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8279   -0.6576    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859    1.2110    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   -1.8858    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1187   -3.7989    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -4.3734    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -4.3292    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -3.4591   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9736   -2.3275   -2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539    0.8415    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533    2.7292    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062    5.1429    1.0872 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
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  5 41  2  0
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 44 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.5441

Monoisotopic Molecular Weight

624.169034976

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1

InChI Identifier

InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Swede (FooDB: FOOD00028)

Fruit

Berry

Sea-buckthornberry (FooDB: FOOD00087)

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	-0.1	ALOGPS
logP	-1.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.36 m³·mol⁻¹	ChemAxon
Polarizability	60.45 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]+	235.607	32859911
AllCCS	[M+H-H2O]+	234.462	32859911
AllCCS	[M+Na]+	236.919	32859911
AllCCS	[M+NH4]+	236.631	32859911
AllCCS	[M-H]-	231.579	32859911
AllCCS	[M+Na-2H]-	234.015	32859911
AllCCS	[M+HCOO]-	236.825	32859911
DeepCCS	[M+H]+	231.283	30932474
DeepCCS	[M-H]-	229.559	30932474
DeepCCS	[M-2H]-	263.592	30932474
DeepCCS	[M+Na]+	237.612	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-glucoside 7-rhamnoside 10V, Positive-QTOF	splash10-03fr-0102903000-906b421290b077760a37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 20V, Positive-QTOF	splash10-02t9-0209700000-e97ef6798245409f2f54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 40V, Positive-QTOF	splash10-014i-1319200000-42d237db61bd805acb15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 10V, Negative-QTOF	splash10-05fr-2403829000-9187daa804a5706632f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 20V, Negative-QTOF	splash10-08i0-1302902000-67ad78393288bf8df2c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 40V, Negative-QTOF	splash10-03di-3219200000-f726ccfda1fcb7eadf7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 10V, Negative-QTOF	splash10-00di-0000009000-052e8fc3504e566969db	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 20V, Negative-QTOF	splash10-0229-0000509000-d9f160e5e30a22651369	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 40V, Negative-QTOF	splash10-03di-0000900000-80ea81d705734df1c3d4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 10V, Positive-QTOF	splash10-03di-0000902000-252062a0cf3026195ab6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 20V, Positive-QTOF	splash10-03i0-0000909000-1b4a30db94cedf37615b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-glucoside 7-rhamnoside 40V, Positive-QTOF	splash10-03di-0000900000-7538d50ad8d2d09781eb	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

FDB016411

KNApSAcK ID

Not Available

Chemspider ID

59696811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72188972

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-glucoside 7-rhamnoside (HMDB0303594)

MOL for HMDB0303594 (Isorhamnetin 3-glucoside 7-rhamnoside)

3D MOL for HMDB0303594 (Isorhamnetin 3-glucoside 7-rhamnoside)

3D SDF for HMDB0303594 (Isorhamnetin 3-glucoside 7-rhamnoside)

3D-SDF for HMDB0303594 (Isorhamnetin 3-glucoside 7-rhamnoside)

PDB for HMDB0303594 (Isorhamnetin 3-glucoside 7-rhamnoside)

3D PDB for HMDB0303594 (Isorhamnetin 3-glucoside 7-rhamnoside)

SMILES for HMDB0303594 (Isorhamnetin 3-glucoside 7-rhamnoside)

INCHI for HMDB0303594 (Isorhamnetin 3-glucoside 7-rhamnoside)

Structure for HMDB0303594 (Isorhamnetin 3-glucoside 7-rhamnoside)

3D Structure for HMDB0303594 (Isorhamnetin 3-glucoside 7-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra