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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:00:19 UTC

Update Date

2022-03-07 02:55:29 UTC

HMDB ID

HMDB0037748

Secondary Accession Numbers

HMDB37748

Metabolite Identification

Common Name

Isorhamnetin 3-rutinoside 4'-rhamnoside

Description

Isorhamnetin 3-rutinoside 4'-rhamnoside 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. Isorhamnetin 3-rutinoside 4'-rhamnoside has been detected, but not quantified in, fruits. This could make isorhamnetin 3-rutinoside 4'-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isorhamnetin 3-rutinoside 4'-rhamnoside.

Structure

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


  Mrv0541 05061309592D          

 54 59  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 12  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  2  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 13  1  0  0  0  0
 36 14  1  0  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  2  0  0  0  0
 41 24  1  0  0  0  0
 42 25  1  0  0  0  0
 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47  3  1  0  0  0  0
 47 16  1  0  0  0  0
 48  9  1  0  0  0  0
 48 32  1  0  0  0  0
 49 10  1  0  0  0  0
 49 32  1  0  0  0  0
 50 11  1  0  0  0  0
 50 33  1  0  0  0  0
 51 17  1  0  0  0  0
 51 30  1  0  0  0  0
 52 15  1  0  0  0  0
 52 33  1  0  0  0  0
 53 18  1  0  0  0  0
 53 34  1  0  0  0  0
 54 31  1  0  0  0  0
 54 34  1  0  0  0  0
M  END

HMDB0037748
     RDKit          3D
Isorhamnetin 3-rutinoside 4'-rhamnoside
 96101  0  0  0  0  0  0  0  0999 V2000
    5.9484    1.2916   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    0.2975    0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.4903    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.7366    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.9978    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    3.3872    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    4.3511    0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    5.6154    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    6.5509    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    7.8935   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    8.8420   -0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    8.3502   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    7.4397   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    7.9760   -0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    6.1019   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    5.1376    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    5.5046   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    3.7907    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    2.9046    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    2.2871   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    0.9559   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    0.6010   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -0.8106   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -1.1175   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -2.3599   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097   -3.2029   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382   -4.4288   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -5.0006    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989   -4.2922   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741   -5.3113    0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131   -2.9196    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1635   -3.0342    1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426   -2.1954    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -0.8173    0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    0.8133   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.7032   -2.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    2.1908   -2.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    2.8254   -3.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    3.0228   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    3.4363   -0.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    0.9647    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -0.2907    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -0.5547    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -1.7860    1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -2.4793    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -2.6715    2.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435   -2.9316    2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -3.8013    3.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -3.6851    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -4.3932    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6723   -1.5016   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712   -2.8170    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -5.1553   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -4.8887    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932   -6.1128    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -4.6298    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517   -4.4614   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693   -5.3936    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0310   -2.3139   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4682    3.4398   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.1265    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -1.0755    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -1.9482    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -1.9620    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -4.2975    3.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6133   -3.1487   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  5  1  0
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 53 95  1  0
 54 96  1  0
M  END


  Mrv0541 05061309592D          

 54 59  0  0  0  0            999 V2000
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 54 31  1  0  0  0  0
 54 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037748

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-14(36)7-13(35)8-17(19)51-30(31)12-4-5-15(16(6-12)47-3)52-33-28(45)25(42)21(38)11(2)50-33/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3

> <INCHI_KEY>
YJJATMIYFDTODI-UHFFFAOYSA-N

> <FORMULA>
C34H42O20

> <MOLECULAR_WEIGHT>
770.6853

> <EXACT_MASS>
770.226943784

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
74.39670502293788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.9440250456666657

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.107143354224258

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.437259462805662

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
313.44000000000005

> <JCHEM_REFRACTIVITY>
175.2281000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037748
     RDKit          3D
Isorhamnetin 3-rutinoside 4'-rhamnoside
 96101  0  0  0  0  0  0  0  0999 V2000
    5.9484    1.2916   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    0.2975    0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.4903    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.7366    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.9978    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    3.3872    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    4.3511    0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    5.6154    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    6.5509    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    7.8935   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    8.8420   -0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    8.3502   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    7.4397   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    7.9760   -0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    6.1019   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    5.1376    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    5.5046   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    3.7907    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    2.9046    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    2.2871   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    0.9559   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    0.6010   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -0.8106   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -1.1175   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -2.3599   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097   -3.2029   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382   -4.4288   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -5.0006    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989   -4.2922   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741   -5.3113    0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131   -2.9196    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1635   -3.0342    1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426   -2.1954    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -0.8173    0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    0.8133   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.7032   -2.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6046    3.4363   -0.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    0.9647    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -0.2907    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -0.5547    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -1.7860    1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -2.4793    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -2.6715    2.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435   -2.9316    2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -3.8013    3.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -3.6851    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4302   -3.8859    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -3.9307   -0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3781    9.4101   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1447   -0.8560    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -1.5016   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712   -2.8170    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -5.1553   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -4.8887    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932   -6.1128    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -4.6298    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517   -4.4614   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693   -5.3936    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0310   -2.3139   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0328    0.0223   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291   -0.0616   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    2.1281   -3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    2.6241   -4.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    3.9560   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682    3.4398   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.1265    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -1.0755    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -1.9482    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -1.9620    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -4.2975    3.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -3.2134    4.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072   -4.6134    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -2.9784    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -4.8413    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454   -5.1864   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -6.3615    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -4.4188    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133   -3.1487   -1.3917 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
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 12 13  1  0
 13 14  1  0
 13 15  2  0
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 16 18  1  0
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 53 95  1  0
 54 96  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   47                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6   12   16                                                       
CONECT    7   13   14                                                       
CONECT    8   13   17                                                       
CONECT    9   18   48                                                       
CONECT   10    1   20   49                                                  
CONECT   11    2   21   50                                                  
CONECT   12    4    6   30                                                  
CONECT   13    7    8   35                                                  
CONECT   14    7   19   36                                                  
CONECT   15    5   16   52                                                  
CONECT   16    6   15   47                                                  
CONECT   17    8   19   51                                                  
CONECT   18    9   22   53                                                  
CONECT   19   14   17   23                                                  
CONECT   20   10   24   37                                                  
CONECT   21   11   25   38                                                  
CONECT   22   18   26   39                                                  
CONECT   23   19   31   40                                                  
CONECT   24   20   27   41                                                  
CONECT   25   21   28   42                                                  
CONECT   26   22   29   43                                                  
CONECT   27   24   32   44                                                  
CONECT   28   25   33   45                                                  
CONECT   29   26   34   46                                                  
CONECT   30   12   31   51                                                  
CONECT   31   23   30   54                                                  
CONECT   32   27   48   49                                                  
CONECT   33   28   50   52                                                  
CONECT   34   29   53   54                                                  
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   20                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47    3   16                                                       
CONECT   48    9   32                                                       
CONECT   49   10   32                                                       
CONECT   50   11   33                                                       
CONECT   51   17   30                                                       
CONECT   52   15   33                                                       
CONECT   53   18   34                                                       
CONECT   54   31   34                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0037748
HETATM    1  C1  UNL     1       5.948   1.292  -0.322  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.091   0.298   0.128  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.745   0.490   0.406  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.149   1.737   0.239  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.822   1.998   0.495  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.372   3.387   0.316  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.288   4.351   0.253  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.046   5.615   0.101  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.082   6.551   0.047  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.852   7.893  -0.114  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.877   8.842  -0.172  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.555   8.350  -0.228  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.482   7.440  -0.179  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.757   7.976  -0.298  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.752   6.102  -0.016  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.232   5.138   0.040  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.426   5.505  -0.056  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.082   3.791   0.203  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.988   2.905   0.232  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.460   2.287  -0.964  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.706   0.956  -0.812  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.019   0.601  -0.966  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.331  -0.811  -0.469  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.655  -1.117  -0.694  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.057  -2.360  -0.216  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.510  -3.203  -1.234  1.00  0.00           O  
HETATM   27  C18 UNL     1      -5.838  -4.429  -0.722  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.887  -5.001   0.276  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.199  -4.292  -0.060  1.00  0.00           C  
HETATM   30  O10 UNL     1      -7.374  -5.311   0.858  1.00  0.00           O  
HETATM   31  C21 UNL     1      -7.413  -2.920   0.503  1.00  0.00           C  
HETATM   32  O11 UNL     1      -8.163  -3.034   1.686  1.00  0.00           O  
HETATM   33  C22 UNL     1      -6.143  -2.195   0.828  1.00  0.00           C  
HETATM   34  O12 UNL     1      -6.478  -0.817   0.840  1.00  0.00           O  
HETATM   35  C23 UNL     1      -3.452   0.813  -2.394  1.00  0.00           C  
HETATM   36  O13 UNL     1      -4.832   0.703  -2.497  1.00  0.00           O  
HETATM   37  C24 UNL     1      -3.041   2.191  -2.821  1.00  0.00           C  
HETATM   38  O14 UNL     1      -4.147   2.825  -3.392  1.00  0.00           O  
HETATM   39  C25 UNL     1      -2.591   3.023  -1.625  1.00  0.00           C  
HETATM   40  O15 UNL     1      -3.605   3.436  -0.810  1.00  0.00           O  
HETATM   41  C26 UNL     1       1.057   0.965   0.939  1.00  0.00           C  
HETATM   42  C27 UNL     1       1.633  -0.291   1.111  1.00  0.00           C  
HETATM   43  C28 UNL     1       2.969  -0.555   0.853  1.00  0.00           C  
HETATM   44  O16 UNL     1       3.429  -1.786   1.046  1.00  0.00           O  
HETATM   45  C29 UNL     1       4.591  -2.479   0.918  1.00  0.00           C  
HETATM   46  O17 UNL     1       5.102  -2.672   2.237  1.00  0.00           O  
HETATM   47  C30 UNL     1       6.444  -2.932   2.227  1.00  0.00           C  
HETATM   48  C31 UNL     1       6.787  -3.801   3.437  1.00  0.00           C  
HETATM   49  C32 UNL     1       6.825  -3.685   0.993  1.00  0.00           C  
HETATM   50  O18 UNL     1       7.995  -4.393   1.305  1.00  0.00           O  
HETATM   51  C33 UNL     1       5.713  -4.635   0.625  1.00  0.00           C  
HETATM   52  O19 UNL     1       5.592  -5.542   1.695  1.00  0.00           O  
HETATM   53  C34 UNL     1       4.430  -3.886   0.382  1.00  0.00           C  
HETATM   54  O20 UNL     1       4.164  -3.931  -0.982  1.00  0.00           O  
HETATM   55  H1  UNL     1       5.746   2.234   0.193  1.00  0.00           H  
HETATM   56  H2  UNL     1       5.846   1.375  -1.432  1.00  0.00           H  
HETATM   57  H3  UNL     1       6.993   0.950  -0.072  1.00  0.00           H  
HETATM   58  H4  UNL     1       3.789   2.553  -0.125  1.00  0.00           H  
HETATM   59  H5  UNL     1       4.104   6.189   0.137  1.00  0.00           H  
HETATM   60  H6  UNL     1       4.249   9.044  -1.106  1.00  0.00           H  
HETATM   61  H7  UNL     1       1.378   9.410  -0.357  1.00  0.00           H  
HETATM   62  H8  UNL     1      -1.614   7.543  -0.285  1.00  0.00           H  
HETATM   63  H9  UNL     1      -0.594   2.420  -1.692  1.00  0.00           H  
HETATM   64  H10 UNL     1      -3.729   1.240  -0.353  1.00  0.00           H  
HETATM   65  H11 UNL     1      -3.145  -0.856   0.625  1.00  0.00           H  
HETATM   66  H12 UNL     1      -2.672  -1.502  -0.995  1.00  0.00           H  
HETATM   67  H13 UNL     1      -4.171  -2.817   0.284  1.00  0.00           H  
HETATM   68  H14 UNL     1      -5.924  -5.155  -1.575  1.00  0.00           H  
HETATM   69  H15 UNL     1      -3.816  -4.889   0.013  1.00  0.00           H  
HETATM   70  H16 UNL     1      -5.093  -6.113   0.325  1.00  0.00           H  
HETATM   71  H17 UNL     1      -5.127  -4.630   1.307  1.00  0.00           H  
HETATM   72  H18 UNL     1      -7.952  -4.461  -0.875  1.00  0.00           H  
HETATM   73  H19 UNL     1      -8.369  -5.394   1.003  1.00  0.00           H  
HETATM   74  H20 UNL     1      -8.031  -2.314  -0.198  1.00  0.00           H  
HETATM   75  H21 UNL     1      -7.917  -2.337   2.336  1.00  0.00           H  
HETATM   76  H22 UNL     1      -5.820  -2.419   1.843  1.00  0.00           H  
HETATM   77  H23 UNL     1      -7.303  -0.644   1.342  1.00  0.00           H  
HETATM   78  H24 UNL     1      -3.033   0.022  -3.068  1.00  0.00           H  
HETATM   79  H25 UNL     1      -5.129  -0.062  -3.051  1.00  0.00           H  
HETATM   80  H26 UNL     1      -2.223   2.128  -3.578  1.00  0.00           H  
HETATM   81  H27 UNL     1      -4.247   2.624  -4.356  1.00  0.00           H  
HETATM   82  H28 UNL     1      -2.175   3.956  -2.104  1.00  0.00           H  
HETATM   83  H29 UNL     1      -4.468   3.440  -1.284  1.00  0.00           H  
HETATM   84  H30 UNL     1       0.012   1.126   1.187  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.977  -1.076   1.466  1.00  0.00           H  
HETATM   86  H32 UNL     1       5.377  -1.948   0.381  1.00  0.00           H  
HETATM   87  H33 UNL     1       6.978  -1.962   2.324  1.00  0.00           H  
HETATM   88  H34 UNL     1       5.883  -4.297   3.866  1.00  0.00           H  
HETATM   89  H35 UNL     1       7.231  -3.213   4.249  1.00  0.00           H  
HETATM   90  H36 UNL     1       7.507  -4.613   3.170  1.00  0.00           H  
HETATM   91  H37 UNL     1       7.086  -2.978   0.176  1.00  0.00           H  
HETATM   92  H38 UNL     1       8.386  -4.841   0.489  1.00  0.00           H  
HETATM   93  H39 UNL     1       6.045  -5.186  -0.299  1.00  0.00           H  
HETATM   94  H40 UNL     1       5.196  -6.362   1.311  1.00  0.00           H  
HETATM   95  H41 UNL     1       3.591  -4.419   0.885  1.00  0.00           H  
HETATM   96  H42 UNL     1       4.613  -3.149  -1.392  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4   43
CONECT    4    5   58
CONECT    5    6   41   41
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   59
CONECT   10   11   12   12
CONECT   11   60
CONECT   12   13   61
CONECT   13   14   15   15
CONECT   14   62
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   39   63
CONECT   21   22
CONECT   22   23   35   64
CONECT   23   24   65   66
CONECT   24   25
CONECT   25   26   33   67
CONECT   26   27
CONECT   27   28   29   68
CONECT   28   69   70   71
CONECT   29   30   31   72
CONECT   30   73
CONECT   31   32   33   74
CONECT   32   75
CONECT   33   34   76
CONECT   34   77
CONECT   35   36   37   78
CONECT   36   79
CONECT   37   38   39   80
CONECT   38   81
CONECT   39   40   82
CONECT   40   83
CONECT   41   42   84
CONECT   42   43   43   85
CONECT   43   44
CONECT   44   45
CONECT   45   46   53   86
CONECT   46   47
CONECT   47   48   49   87
CONECT   48   88   89   90
CONECT   49   50   51   91
CONECT   50   92
CONECT   51   52   53   93
CONECT   52   94
CONECT   53   54   95
CONECT   54   96
END

HMDB0037748
     RDKit          3D
Isorhamnetin 3-rutinoside 4'-rhamnoside
 96101  0  0  0  0  0  0  0  0999 V2000
    5.9484    1.2916   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    0.2975    0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.4903    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    1.7366    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.9978    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    3.3872    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877    4.3511    0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    5.6154    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    6.5509    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    7.8935   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    8.8420   -0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    8.3502   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    7.4397   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    7.9760   -0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    6.1019   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    5.1376    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    5.5046   -0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    3.7907    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    2.9046    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597    2.2871   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    0.9559   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    0.6010   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309   -0.8106   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -1.1175   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   -2.3599   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5097   -3.2029   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8382   -4.4288   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873   -5.0006    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1989   -4.2922   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3741   -5.3113    0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131   -2.9196    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1635   -3.0342    1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426   -2.1954    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780   -0.8173    0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    0.8133   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8324    0.7032   -2.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414    2.1908   -2.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    2.8254   -3.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    3.0228   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    3.4363   -0.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    0.9647    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -0.2907    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694   -0.5547    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -1.7860    1.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915   -2.4793    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -2.6715    2.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435   -2.9316    2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -3.8013    3.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -3.6851    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9950   -4.3932    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130   -4.6347    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -5.5420    1.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -3.8859    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -3.9307   -0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457    2.2338    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462    1.3750   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929    0.9497   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    2.5534   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.1890    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485    9.0436   -1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    9.4101   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    7.5425   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    2.4198   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    1.2402   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447   -0.8560    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -1.5016   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712   -2.8170    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -5.1553   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -4.8887    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932   -6.1128    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275   -4.6298    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517   -4.4614   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693   -5.3936    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0310   -2.3139   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9167   -2.3369    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8196   -2.4194    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3035   -0.6436    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    0.0223   -3.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291   -0.0616   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    2.1281   -3.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    2.6241   -4.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    3.9560   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682    3.4398   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.1265    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -1.0755    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -1.9482    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783   -1.9620    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -4.2975    3.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -3.2134    4.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5072   -4.6134    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -2.9784    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -4.8413    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454   -5.1864   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -6.3615    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5907   -4.4188    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6133   -3.1487   -1.3917 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
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 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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 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 43  3  1  0
 53 45  1  0
 18  6  2  0
 39 20  1  0
 15  8  1  0
 33 25  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  9 59  1  0
 11 60  1  0
 12 61  1  0
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 32 75  1  0
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 48 88  1  0
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 53 95  1  0
 54 96  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isorhamnetin 3-rutinoside-4'-rhamnoside	HMDB

Chemical Formula

C₃₄H₄₂O₂₀

Average Molecular Weight

770.6853

Monoisotopic Molecular Weight

770.226943784

IUPAC Name

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

Traditional Name

5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

81053-13-6

SMILES

COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-14(36)7-13(35)8-17(19)51-30(31)12-4-5-15(16(6-12)47-3)52-33-28(45)25(42)21(38)11(2)50-33/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037748)
Cytoplasm (HMDB: HMDB0037748)

Cytoplasm (HMDB: HMDB0037748)
Extracellular (HMDB: HMDB0037748)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037748)

Source

Exogenous

Food

Food (HMDB: HMDB0037748)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037748)

Not Available

Nutrient (HMDB: HMDB0037748)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190.5 - 192 °C	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
Water Solubility	3.65 g/L	ALOGPS
logP	-0.21	ALOGPS
logP	-1.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	175.23 m³·mol⁻¹	ChemAxon
Polarizability	74.4 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M+H]+	253.452	30932474
DeepCCS	[M-H]-	251.58	30932474
DeepCCS	[M-2H]-	284.984	30932474
DeepCCS	[M+Na]+	259.062	30932474
AllCCS	[M+H]+	256.4	32859911
AllCCS	[M+H-H2O]+	256.2	32859911
AllCCS	[M+NH4]+	256.6	32859911
AllCCS	[M+Na]+	256.6	32859911
AllCCS	[M-H]-	253.4	32859911
AllCCS	[M+Na-2H]-	257.6	32859911
AllCCS	[M+HCOO]-	262.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-rutinoside 4'-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5966.1	Standard polar	33892256
Isorhamnetin 3-rutinoside 4'-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5944.1	Standard non polar	33892256
Isorhamnetin 3-rutinoside 4'-rhamnoside	COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	6895.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 10V, Positive-QTOF	splash10-0r2a-0103809700-a284c48445f9cf771363	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 20V, Positive-QTOF	splash10-014i-0209604000-24039f26531530757794	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 40V, Positive-QTOF	splash10-014i-0309202000-66f2b23ce4e413f642f9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 10V, Negative-QTOF	splash10-0829-3423418900-a7a3d470e0cc94f914f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 20V, Negative-QTOF	splash10-03dj-2614907400-2a61a1ae5d79e90a8eff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 40V, Negative-QTOF	splash10-03di-2429301000-f4e34972056e84c2d2e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 10V, Negative-QTOF	splash10-014i-0000000900-826732bbd2b6ec63268e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 20V, Negative-QTOF	splash10-02t9-0000500900-8817e67788ad1609d3f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 40V, Negative-QTOF	splash10-03di-0010900100-e8c6ea4c2926ba511a7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 10V, Positive-QTOF	splash10-03di-0000900200-84482a6f3468b2ec118e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 20V, Positive-QTOF	splash10-0229-0000900900-110837459f101dbd24ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-rutinoside 4'-rhamnoside 40V, Positive-QTOF	splash10-03di-0000900000-7538d50ad8d2d09781eb	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016886

KNApSAcK ID

C00005585

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73822546

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isorhamnetin 3-rutinoside 4'-rhamnoside (HMDB0037748)

MOL for HMDB0037748 (Isorhamnetin 3-rutinoside 4'-rhamnoside)

3D MOL for HMDB0037748 (Isorhamnetin 3-rutinoside 4'-rhamnoside)

3D SDF for HMDB0037748 (Isorhamnetin 3-rutinoside 4'-rhamnoside)

3D-SDF for HMDB0037748 (Isorhamnetin 3-rutinoside 4'-rhamnoside)

PDB for HMDB0037748 (Isorhamnetin 3-rutinoside 4'-rhamnoside)

3D PDB for HMDB0037748 (Isorhamnetin 3-rutinoside 4'-rhamnoside)

SMILES for HMDB0037748 (Isorhamnetin 3-rutinoside 4'-rhamnoside)

INCHI for HMDB0037748 (Isorhamnetin 3-rutinoside 4'-rhamnoside)

Structure for HMDB0037748 (Isorhamnetin 3-rutinoside 4'-rhamnoside)

3D Structure for HMDB0037748 (Isorhamnetin 3-rutinoside 4'-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra