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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 22:25:38 UTC

Update Date

2021-10-13 04:48:04 UTC

HMDB ID

HMDB0006083

Secondary Accession Numbers

HMDB06083

Metabolite Identification

Common Name

Troxerutin

Description

Troxerutin is a rutoside, a naturally occurring flavonoid. Flavonoids are polyphenolic compounds that are present in most fruits and vegetables. Although flavonoids are devoid of classical nutritional value, they are increasingly viewed as beneficial dietary components that act as potential protectors against human diseases such as coronary heart disease, cancers, and inflammatory bowel disease. Troxerutin is a beneficial cofactor in coumarin preparations used for the therapy of chronic venous insufficiency, since has hepatoprotective properties and thus protects the liver from a possible lipid peroxidation caused by coumarin. Oxidative stress might be involved in the upregulation of retinal vascular endothelial growth factor (VEGF) during early diabetes, and it is likely that troxerutin has comparatively effective antioxidant properties; therefore, troxerutin might be a useful treatment for attenuating diabetic retinopathy. Troxerutin offers protection against gamma-radiation-induced micronuclei formation and DNA strand breaks and enhances repair of radiation-induced DNA strand breaks, in addition to anti-erythrocytic, anti-thrombic, fibrinolytic and oedema-protective rheological activity. (PMID: 15601310 , 15693708 , 16294503 , 16311905 ).

Structure

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


  Mrv0541 02231220332D          

 52 56  0  0  1  0            999 V2000
   12.2928   -9.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073  -11.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4363  -11.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783  -11.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494  -10.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -7.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494   -8.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073  -12.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4363  -13.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652  -12.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073   -6.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073   -8.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4497   -8.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9197   -6.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639   -4.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -5.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2914   -5.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8639   -9.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7218  -12.5203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7218  -11.6953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
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 25  2  1  6  0  0  0
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 21  4  1  1  0  0  0
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 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END

HMDB0006083
     RDKit          3D
Troxerutin
 94 98  0  0  0  0  0  0  0  0999 V2000
    6.8916   -2.9309    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -1.8933    1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2422   -1.3237    1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    0.0878    1.4383 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0630    0.5311    2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    1.1144    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.3850    0.5261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9793    1.1964    0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    0.2717   -0.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2324    0.6896   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    1.0671    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    0.4166    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1654   -3.3137   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -4.4223   -2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -5.5513   -3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -6.6004   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -6.1851   -1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -2.3957   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356   -2.7877   -2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926   -2.2223   -2.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159   -2.1766   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4858   -1.6013   -0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -1.2411   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    0.9557    0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    2.0932    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632    2.5696    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    3.8082    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5433    4.2364    2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    5.2875    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1275    6.6258    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8345    0.1596   -0.8031 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3684   -1.1103   -0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 29 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 37 82  1  0
 41 83  1  6
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  6
 46 88  1  0
 47 89  1  1
 48 90  1  0
 49 91  1  1
 50 92  1  0
 51 93  1  6
 52 94  1  0
M  END


  Mrv0541 02231220332D          

 52 56  0  0  1  0            999 V2000
   12.2928   -9.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073  -11.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4363  -11.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783  -11.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494  -10.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -7.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494   -8.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073  -12.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4363  -13.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652  -12.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073   -6.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073   -8.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4497   -8.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9197   -6.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639   -4.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -5.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0646   -6.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928   -2.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2914   -5.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928  -10.0453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5783  -10.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8639  -10.0453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8639   -9.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7218  -12.5203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7218  -11.6953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4363  -12.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1507  -12.5203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5783   -8.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0073  -10.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1507  -11.6953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8652  -11.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928   -7.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0073   -7.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218   -7.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4593   -8.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4593   -6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -5.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069   -7.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069   -6.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639   -5.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494   -6.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1494   -5.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6358   -6.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -5.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3486   -6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5783   -3.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060   -5.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 28  1  0  0  0  0
 25  2  1  6  0  0  0
  2 29  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
 21  4  1  1  0  0  0
 22  5  1  6  0  0  0
 28  6  1  6  0  0  0
  6 32  1  0  0  0  0
 23  7  1  1  0  0  0
 24  8  1  1  0  0  0
 26  9  1  1  0  0  0
 27 10  1  6  0  0  0
 11 33  1  0  0  0  0
 11 37  1  0  0  0  0
 12 34  2  0  0  0  0
 13 38  1  0  0  0  0
 14 43  1  0  0  0  0
 14 47  1  0  0  0  0
 15 44  1  0  0  0  0
 15 48  1  0  0  0  0
 16 46  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 39  2  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 43  2  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006083

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC(OCCO)=C(OCCO)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1

> <INCHI_KEY>
IYVFNTXFRYQLRP-VVSTWUKXSA-N

> <FORMULA>
C33H42O19

> <MOLECULAR_WEIGHT>
742.6752

> <EXACT_MASS>
742.232029162

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
73.1211016736589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.5013848429999985

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.911718820225607

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.342623925334605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541891861468244

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
172.46889999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ruven

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006083
     RDKit          3D
Troxerutin
 94 98  0  0  0  0  0  0  0  0999 V2000
    6.8916   -2.9309    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -1.8933    1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2422   -1.3237    1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    0.0878    1.4383 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0630    0.5311    2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    1.1144    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.3850    0.5261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9793    1.1964    0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    0.2717   -0.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2324    0.6896   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    1.0671    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    0.4166    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.8854   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.7680   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -2.9570   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -3.3137   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -4.4223   -2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -5.5513   -3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -6.6004   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -6.1851   -1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -2.3957   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356   -2.7877   -2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926   -2.2223   -2.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159   -2.1766   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4858   -1.6013   -0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -1.2411   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    0.9557    0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    2.0932    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632    2.5696    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    3.8082    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5433    4.2364    2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    5.2875    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1275    6.6258    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9018    7.1549    1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    4.5059    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963    4.0412    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    4.7763    2.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    2.8188    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    2.3404    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    3.0199    1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.1096   -1.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5959   -1.5113   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.4309   -1.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    1.8005   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.1596   -0.8031 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3684   -1.1103   -0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499    0.6054    2.1063 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3324    1.9575    2.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    0.3057    1.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7150    1.3539    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585   -0.9270    0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4744   -1.6290    0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -3.8705    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -2.4804   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130   -3.1346    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676   -2.4693    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329    0.1936    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    2.1380    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    1.4002    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -0.5961    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.6162    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -1.6010   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -3.6040   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -6.0588   -4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -5.2599   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -7.0342   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -7.4464   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -6.8373   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437   -1.1917   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720   -2.8718   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4051   -3.2714   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -1.7486   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4169   -0.8200   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -0.5724   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390    1.9794    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2776    5.0712    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    5.5069    3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    7.3394    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7587    6.6101    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634    7.3121    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    5.4752    2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    5.6743    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    0.2543   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -1.8680   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -0.0563   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    2.1647   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257    0.9003   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.0866   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6107   -0.0017    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    2.0575    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    0.2234    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5467    1.0696   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -0.7334   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -1.2034   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  2  0
 12 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
  9 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 45  7  1  0
 39 11  1  0
 26 13  1  0
 38 28  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
  4 57  1  6
  6 58  1  0
  6 59  1  0
  7 60  1  1
  9 61  1  1
 14 62  1  0
 15 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 29 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 37 82  1  0
 41 83  1  6
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  6
 46 88  1  0
 47 89  1  1
 48 90  1  0
 49 91  1  1
 50 92  1  0
 51 93  1  6
 52 94  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      22.947 -17.211   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      24.280 -21.061   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      26.948 -21.061   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      21.613 -21.061   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      18.946 -19.521   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      21.613 -14.901   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      18.946 -16.441   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.280 -24.141   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      26.948 -25.681   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.615 -24.141   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      24.280 -11.821   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.280 -16.441   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.973 -16.494   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.717 -11.784   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      20.279  -7.971   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      17.612  -9.511   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      33.721 -12.539   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      22.947  -4.891   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.611 -10.281   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.947 -18.751   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.613 -19.521   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.279 -18.751   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.279 -17.211   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.614 -23.371   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.614 -21.831   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.948 -24.141   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.281 -23.371   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.613 -16.441   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.280 -19.521   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.281 -21.831   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.615 -21.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.947 -14.131   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.947 -12.591   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.280 -14.901   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.614 -14.131   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.613 -11.821   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.614 -12.591   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.991 -14.955   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.991 -11.768   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.613 -10.281   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.279 -12.591   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.386 -14.163   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.386 -12.559   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.279  -9.511   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.946 -11.821   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.946 -10.281   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.053 -12.549   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.613  -7.201   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.278 -10.281   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.384 -11.774   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.613  -5.661   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.945  -9.511   0.000  0.00  0.00           C+0
CONECT    1   20   28                                                       
CONECT    2   25   29                                                       
CONECT    3   25   30                                                       
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   28   32                                                       
CONECT    7   23                                                            
CONECT    8   24                                                            
CONECT    9   26                                                            
CONECT   10   27                                                            
CONECT   11   33   37                                                       
CONECT   12   34                                                            
CONECT   13   38                                                            
CONECT   14   43   47                                                       
CONECT   15   44   48                                                       
CONECT   16   46   49                                                       
CONECT   17   50                                                            
CONECT   18   51                                                            
CONECT   19   52                                                            
CONECT   20    1   21   29                                                  
CONECT   21    4   20   22                                                  
CONECT   22    5   21   23                                                  
CONECT   23    7   22   28                                                  
CONECT   24    8   25   26                                                  
CONECT   25    2    3   24                                                  
CONECT   26    9   24   27                                                  
CONECT   27   10   26   30                                                  
CONECT   28    1    6   23                                                  
CONECT   29    2   20                                                       
CONECT   30    3   27   31                                                  
CONECT   31   30                                                            
CONECT   32    6   33   34                                                  
CONECT   33   11   32   36                                                  
CONECT   34   12   32   35                                                  
CONECT   35   34   37   38                                                  
CONECT   36   33   40   41                                                  
CONECT   37   11   35   39                                                  
CONECT   38   13   35   42                                                  
CONECT   39   37   43                                                       
CONECT   40   36   44                                                       
CONECT   41   36   45                                                       
CONECT   42   38   43                                                       
CONECT   43   14   39   42                                                  
CONECT   44   15   40   46                                                  
CONECT   45   41   46                                                       
CONECT   46   16   44   45                                                  
CONECT   47   14   50                                                       
CONECT   48   15   51                                                       
CONECT   49   16   52                                                       
CONECT   50   17   47                                                       
CONECT   51   18   48                                                       
CONECT   52   19   49                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

COMPND    HMDB0006083
HETATM    1  C1  UNL     1       6.892  -2.931   0.076  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.343  -1.893   1.080  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.242  -1.324   1.660  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.164   0.088   1.438  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.063   0.531   2.026  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.004   1.114   1.502  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.132   0.385   0.526  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.979   1.196   0.220  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.983   0.272  -0.280  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.232   0.690  -0.047  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.421   1.067   0.249  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.603   0.417   0.022  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.744  -0.885  -0.628  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.730  -1.768  -0.863  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.941  -2.957  -1.572  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.165  -3.314  -2.068  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.415  -4.422  -2.743  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.894  -5.551  -3.227  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.331  -6.600  -2.342  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.292  -6.185  -1.577  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.227  -2.396  -1.821  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.436  -2.788  -2.324  1.00  0.00           O  
HETATM   23  C16 UNL     1      -6.693  -2.222  -2.261  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.216  -2.177  -0.866  1.00  0.00           C  
HETATM   25  O8  UNL     1      -8.486  -1.601  -0.794  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.998  -1.241  -1.130  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.760   0.956   0.393  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.936   2.093   0.983  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.163   2.570   1.329  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.305   3.808   1.968  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.543   4.236   2.294  1.00  0.00           O  
HETATM   32  C22 UNL     1      -7.151   5.287   2.847  1.00  0.00           C  
HETATM   33  C23 UNL     1      -7.128   6.626   2.158  1.00  0.00           C  
HETATM   34  O11 UNL     1      -5.902   7.155   1.949  1.00  0.00           O  
HETATM   35  C24 UNL     1      -4.148   4.506   2.223  1.00  0.00           C  
HETATM   36  C25 UNL     1      -2.896   4.041   1.879  1.00  0.00           C  
HETATM   37  O12 UNL     1      -1.728   4.776   2.150  1.00  0.00           O  
HETATM   38  C26 UNL     1      -2.776   2.819   1.250  1.00  0.00           C  
HETATM   39  C27 UNL     1      -1.554   2.340   0.903  1.00  0.00           C  
HETATM   40  O13 UNL     1      -0.531   3.020   1.158  1.00  0.00           O  
HETATM   41  C28 UNL     1       1.460  -0.110  -1.631  1.00  0.00           C  
HETATM   42  O14 UNL     1       1.596  -1.511  -1.691  1.00  0.00           O  
HETATM   43  C29 UNL     1       2.831   0.431  -1.932  1.00  0.00           C  
HETATM   44  O15 UNL     1       2.833   1.800  -2.156  1.00  0.00           O  
HETATM   45  C30 UNL     1       3.835   0.160  -0.803  1.00  0.00           C  
HETATM   46  O16 UNL     1       4.368  -1.110  -0.932  1.00  0.00           O  
HETATM   47  C31 UNL     1       7.450   0.605   2.106  1.00  0.00           C  
HETATM   48  O17 UNL     1       7.332   1.958   2.402  1.00  0.00           O  
HETATM   49  C32 UNL     1       8.582   0.306   1.155  1.00  0.00           C  
HETATM   50  O18 UNL     1       8.715   1.354   0.222  1.00  0.00           O  
HETATM   51  C33 UNL     1       8.259  -0.927   0.364  1.00  0.00           C  
HETATM   52  O19 UNL     1       9.474  -1.629   0.185  1.00  0.00           O  
HETATM   53  H1  UNL     1       7.495  -3.871   0.147  1.00  0.00           H  
HETATM   54  H2  UNL     1       6.973  -2.480  -0.936  1.00  0.00           H  
HETATM   55  H3  UNL     1       5.813  -3.135   0.234  1.00  0.00           H  
HETATM   56  H4  UNL     1       7.968  -2.469   1.831  1.00  0.00           H  
HETATM   57  H5  UNL     1       6.333   0.194   0.375  1.00  0.00           H  
HETATM   58  H6  UNL     1       4.209   2.138   1.048  1.00  0.00           H  
HETATM   59  H7  UNL     1       3.295   1.400   2.358  1.00  0.00           H  
HETATM   60  H8  UNL     1       2.786  -0.596   0.884  1.00  0.00           H  
HETATM   61  H9  UNL     1       1.204  -0.616   0.420  1.00  0.00           H  
HETATM   62  H10 UNL     1      -0.754  -1.601  -0.479  1.00  0.00           H  
HETATM   63  H11 UNL     1      -1.071  -3.604  -1.739  1.00  0.00           H  
HETATM   64  H12 UNL     1      -3.579  -6.059  -4.000  1.00  0.00           H  
HETATM   65  H13 UNL     1      -2.020  -5.260  -3.921  1.00  0.00           H  
HETATM   66  H14 UNL     1      -3.174  -7.034  -1.741  1.00  0.00           H  
HETATM   67  H15 UNL     1      -2.003  -7.446  -3.028  1.00  0.00           H  
HETATM   68  H16 UNL     1      -1.128  -6.837  -0.851  1.00  0.00           H  
HETATM   69  H17 UNL     1      -6.744  -1.192  -2.688  1.00  0.00           H  
HETATM   70  H18 UNL     1      -7.372  -2.872  -2.879  1.00  0.00           H  
HETATM   71  H19 UNL     1      -7.405  -3.271  -0.589  1.00  0.00           H  
HETATM   72  H20 UNL     1      -6.567  -1.749  -0.125  1.00  0.00           H  
HETATM   73  H21 UNL     1      -8.417  -0.820  -0.193  1.00  0.00           H  
HETATM   74  H22 UNL     1      -4.850  -0.572  -0.998  1.00  0.00           H  
HETATM   75  H23 UNL     1      -6.039   1.979   1.104  1.00  0.00           H  
HETATM   76  H24 UNL     1      -8.278   5.071   2.966  1.00  0.00           H  
HETATM   77  H25 UNL     1      -6.843   5.507   3.921  1.00  0.00           H  
HETATM   78  H26 UNL     1      -7.668   7.339   2.863  1.00  0.00           H  
HETATM   79  H27 UNL     1      -7.759   6.610   1.229  1.00  0.00           H  
HETATM   80  H28 UNL     1      -5.663   7.312   1.000  1.00  0.00           H  
HETATM   81  H29 UNL     1      -4.185   5.475   2.753  1.00  0.00           H  
HETATM   82  H30 UNL     1      -1.791   5.674   2.610  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.807   0.254  -2.455  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.244  -1.868  -2.539  1.00  0.00           H  
HETATM   85  H33 UNL     1       3.281  -0.056  -2.823  1.00  0.00           H  
HETATM   86  H34 UNL     1       1.915   2.165  -2.007  1.00  0.00           H  
HETATM   87  H35 UNL     1       4.626   0.900  -0.956  1.00  0.00           H  
HETATM   88  H36 UNL     1       5.099  -1.087  -1.602  1.00  0.00           H  
HETATM   89  H37 UNL     1       7.611  -0.002   3.021  1.00  0.00           H  
HETATM   90  H38 UNL     1       6.506   2.058   2.950  1.00  0.00           H  
HETATM   91  H39 UNL     1       9.559   0.223   1.675  1.00  0.00           H  
HETATM   92  H40 UNL     1       8.547   1.070  -0.697  1.00  0.00           H  
HETATM   93  H41 UNL     1       7.845  -0.733  -0.629  1.00  0.00           H  
HETATM   94  H42 UNL     1      10.002  -1.203  -0.545  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   51   56
CONECT    3    4
CONECT    4    5   47   57
CONECT    5    6
CONECT    6    7   58   59
CONECT    7    8   45   60
CONECT    8    9
CONECT    9   10   41   61
CONECT   10   11
CONECT   11   12   12   39
CONECT   12   13   27
CONECT   13   14   14   26
CONECT   14   15   62
CONECT   15   16   16   63
CONECT   16   17   21
CONECT   17   18
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   68
CONECT   21   22   26   26
CONECT   22   23
CONECT   23   24   69   70
CONECT   24   25   71   72
CONECT   25   73
CONECT   26   74
CONECT   27   28
CONECT   28   29   29   38
CONECT   29   30   75
CONECT   30   31   35   35
CONECT   31   32
CONECT   32   33   76   77
CONECT   33   34   78   79
CONECT   34   80
CONECT   35   36   81
CONECT   36   37   38   38
CONECT   37   82
CONECT   38   39
CONECT   39   40   40
CONECT   41   42   43   83
CONECT   42   84
CONECT   43   44   45   85
CONECT   44   86
CONECT   45   46   87
CONECT   46   88
CONECT   47   48   49   89
CONECT   48   90
CONECT   49   50   51   91
CONECT   50   92
CONECT   51   52   93
CONECT   52   94
END

HMDB0006083
     RDKit          3D
Troxerutin
 94 98  0  0  0  0  0  0  0  0999 V2000
    6.8916   -2.9309    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3433   -1.8933    1.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2422   -1.3237    1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1643    0.0878    1.4383 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0630    0.5311    2.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    1.1144    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.3850    0.5261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9793    1.1964    0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835    0.2717   -0.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2324    0.6896   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    1.0671    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    0.4166    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -0.8854   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.7680   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -2.9570   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -3.3137   -2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146   -4.4223   -2.7427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -5.5513   -3.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -6.6004   -2.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -6.1851   -1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -2.3957   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356   -2.7877   -2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6926   -2.2223   -2.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2159   -2.1766   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4858   -1.6013   -0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -1.2411   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    0.9557    0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    2.0932    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632    2.5696    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053    3.8082    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5433    4.2364    2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    5.2875    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1275    6.6258    2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9018    7.1549    1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    4.5059    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963    4.0412    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    4.7763    2.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    2.8188    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    2.3404    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    3.0199    1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.1096   -1.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5959   -1.5113   -1.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.4309   -1.9324 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    1.8005   -2.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.1596   -0.8031 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3684   -1.1103   -0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499    0.6054    2.1063 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3324    1.9575    2.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    0.3057    1.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7150    1.3539    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2585   -0.9270    0.3642 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4744   -1.6290    0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -3.8705    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -2.4804   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130   -3.1346    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676   -2.4693    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329    0.1936    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    2.1380    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955    1.4002    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   -0.5961    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.6162    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -1.6010   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -3.6040   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -6.0588   -4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -5.2599   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -7.0342   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029   -7.4464   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -6.8373   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7437   -1.1917   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3720   -2.8718   -2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4051   -3.2714   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -1.7486   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4169   -0.8200   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -0.5724   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0390    1.9794    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2776    5.0712    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    5.5069    3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    7.3394    2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7587    6.6101    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634    7.3121    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847    5.4752    2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    5.6743    2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    0.2543   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -1.8680   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -0.0563   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154    2.1647   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257    0.9003   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   -1.0866   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6107   -0.0017    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    2.0575    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    0.2234    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5467    1.0696   -0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445   -0.7334   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   -1.2034   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 26  2  0
 12 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
  9 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  4 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51  2  1  0
 45  7  1  0
 39 11  1  0
 26 13  1  0
 38 28  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  1
  4 57  1  6
  6 58  1  0
  6 59  1  0
  7 60  1  1
  9 61  1  1
 14 62  1  0
 15 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 29 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 35 81  1  0
 37 82  1  0
 41 83  1  6
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  6
 46 88  1  0
 47 89  1  1
 48 90  1  0
 49 91  1  1
 50 92  1  0
 51 93  1  6
 52 94  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Trioxyethylrutin	HMDB
Vitamin P4	HMDB
Flavonoid	HMDB
3',4',7-Tri-O-(b-hydroxyethyl)rutoside	HMDB
3',4',7-Tris(hydroxyethyl)rutin	HMDB
3,5-Dihydroxy-3',4',7-tris(2-hydroxyethoxy)flavone 3-rutinoside	HMDB
3-[6-O-(6-Deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-flavone	HMDB
3-[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-flavone	HMDB
Factor p-zyma	HMDB
Posorutin	HMDB
Rufen-P4	HMDB
Ruven	HMDB
THR	HMDB
TriHER	HMDB
Tris(hydroxyethyl)rutin	HMDB
Tris(hydroxyethyl)rutoside	HMDB
Tris-O-(2-hydroxyethyl)rutin	HMDB
Tris-O-(b-hydroxyethyl)rutoside	HMDB
Troxerutine	HMDB
Vastribil	HMDB
Veinamitol	HMDB
Veniten	HMDB
Venoruton P4	HMDB
Z 6000	HMDB
Venorutin	HMDB
Venotrulan trox	HMDB
3',4',7-Tris(O-(2- hydroxyethyl))rutin	HMDB
Troxerutin-ratiopharm	HMDB
Oxerutin	HMDB
Veno SL	HMDB
Paroven	HMDB
Relvene	HMDB
Rhéoflux	HMDB
3',4',7-Trihydroxyethylrutin	HMDB
Teboven	HMDB
Troxérutine mazal	HMDB
Veniten retard	HMDB
Venoruton	HMDB
Troxeven	HMDB

Chemical Formula

C₃₃H₄₂O₁₉

Average Molecular Weight

742.6752

Monoisotopic Molecular Weight

742.232029162

IUPAC Name

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

Traditional Name

ruven

CAS Registry Number

7085-55-4

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC(OCCO)=C(OCCO)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	19300 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.43 g/L	ALOGPS
logP	-0.55	ALOGPS
logP	-2.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.34	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	172.47 m³·mol⁻¹	ChemAxon
Polarizability	73.12 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
DeepCCS	[M+H]+	251.47	30932474
DeepCCS	[M-H]-	249.187	30932474
DeepCCS	[M-2H]-	282.871	30932474
DeepCCS	[M+Na]+	257.413	30932474
AllCCS	[M+H]+	254.3	32859911
AllCCS	[M+H-H2O]+	253.9	32859911
AllCCS	[M+NH4]+	254.7	32859911
AllCCS	[M+Na]+	254.8	32859911
AllCCS	[M-H]-	248.3	32859911
AllCCS	[M+Na-2H]-	252.2	32859911
AllCCS	[M+HCOO]-	256.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.82 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0975 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	262.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2179.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	130.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	347.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	431.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	638.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	783.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	420.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1381.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	434.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	383.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	270.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Troxerutin	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC(OCCO)=C(OCCO)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5181.9	Standard polar	33892256
Troxerutin	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC(OCCO)=C(OCCO)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	5746.4	Standard non polar	33892256
Troxerutin	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(OCCO)=CC(O)=C4C3=O)C3=CC(OCCO)=C(OCCO)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O	6633.3	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 - Troxerutin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Troxerutin GC-MS (TMS_2_15) - 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 - Troxerutin 10V, Positive-QTOF	splash10-002r-1103914700-9118812e6a139677e7ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 20V, Positive-QTOF	splash10-00kr-1204920000-e1a6fe258249bdf38cca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 40V, Positive-QTOF	splash10-000i-0309413000-18cde334d33eb7397b73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 10V, Negative-QTOF	splash10-009w-3311738900-bc8203f2a87b41de15c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 20V, Negative-QTOF	splash10-01yk-2407319300-d09ced6a80acfeabd4f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 40V, Negative-QTOF	splash10-0019-1309403000-dcb1e6055caa3e58fcf0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 10V, Positive-QTOF	splash10-000i-0000900200-67645d791629add48e0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 20V, Positive-QTOF	splash10-000o-0000900900-a2300754ed17d9d7b991	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 40V, Positive-QTOF	splash10-000i-0000900000-8d96ed536fe3359a7ffa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 10V, Negative-QTOF	splash10-0006-0000000900-acfa986c3ddec08dd01a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 20V, Negative-QTOF	splash10-000x-0000500900-7ece5d3b366c14d1584c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Troxerutin 40V, Negative-QTOF	splash10-001i-0010900100-c1e52788f916928bee37	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

DB13124

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001254

KNApSAcK ID

Not Available

Chemspider ID

4589027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Troxerutin

METLIN ID

Not Available

PubChem Compound

5486699

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1804511

References

Synthesis Reference

Courbat, P.; Uhlmann, G.; Guerne, R. Product of the b-hydroxyethylation of rutoside. II. Identification of the major constituents by ultraviolet spectrophotometry. Helvetica Chimica Acta (1966), 49(4), 1420-4.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Turner RB, Fowler SL, Berg K: Treatment of the common cold with troxerutin. APMIS. 2004 Sep;112(9):605-11. [PubMed:15601310 ]
Adam BS, Pentz R, Siegers CP, Strubelt O, Tegtmeier M: Troxerutin protects the isolated perfused rat liver from a possible lipid peroxidation by coumarin. Phytomedicine. 2005 Jan;12(1-2):52-61. [PubMed:15693708 ]
Chung HK, Choi SM, Ahn BO, Kwak HH, Kim JH, Kim WB: Efficacy of troxerutin on streptozotocin-induced rat model in the early stage of diabetic retinopathy. Arzneimittelforschung. 2005;55(10):573-80. [PubMed:16294503 ]
Maurya DK, Balakrishnan S, Salvi VP, Nair CK: Protection of cellular DNA from gamma-radiation-induced damages and enhancement in DNA repair by troxerutin. Mol Cell Biochem. 2005 Dec;280(1-2):57-68. [PubMed:16311905 ]

Showing metabocard for Troxerutin (HMDB0006083)

MOL for HMDB0006083 (Troxerutin)

3D MOL for HMDB0006083 (Troxerutin)

3D SDF for HMDB0006083 (Troxerutin)

3D-SDF for HMDB0006083 (Troxerutin)

PDB for HMDB0006083 (Troxerutin)

3D PDB for HMDB0006083 (Troxerutin)

SMILES for HMDB0006083 (Troxerutin)

INCHI for HMDB0006083 (Troxerutin)

Structure for HMDB0006083 (Troxerutin)

3D Structure for HMDB0006083 (Troxerutin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra