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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:35 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030884

Secondary Accession Numbers

HMDB30884

Metabolite Identification

Common Name

Rutarin

Description

Rutarin, also known as campesenin, belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review very few articles have been published on Rutarin.

Structure

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


  Mrv0541 05061305342D          

 30 33  0  0  0  0            999 V2000
   -2.2784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 16  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
M  END

HMDB0030884
     RDKit          3D
Rutarin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.7539    0.8757    3.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.2231    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449    1.2279    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -0.7771    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -0.4614    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -1.1711    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.3402   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -2.2386   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -2.1254   -2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.0359   -3.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -2.9140   -4.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.8923   -4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -1.8030   -4.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.0331   -3.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -1.1419   -2.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -0.2555   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.7491   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.5960   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.4859    0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    1.4271    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    0.1105    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.0909    3.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    1.6984    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    0.6474    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.9500   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.7796   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.9161   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.4399   -2.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.3383   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.4376    0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    1.3984    3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    1.6629    2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    0.1339    3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    1.5982    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074    0.8710    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    2.1542    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053   -1.1122    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.1783    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -2.1633    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269   -0.5459   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -3.0387   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -3.8104   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -3.6134   -5.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.4198    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    2.2079    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.2408    3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -0.7335    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    0.3173    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    2.6108    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.6759    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    2.9789   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    2.4826   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    0.0209   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    2.3166   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30  5  1  0
 29  7  1  0
 15  9  2  0
 27 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END


  Mrv0541 05061305342D          

 30 33  0  0  0  0            999 V2000
   -2.2784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21  7  1  0  0  0  0
 22 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 16  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030884

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3

> <INCHI_KEY>
JWWFVRMFYKPZNE-UHFFFAOYSA-N

> <FORMULA>
C20H24O10

> <MOLECULAR_WEIGHT>
424.3986

> <EXACT_MASS>
424.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70612943275194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxypropan-2-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.8392398079999998

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166307770672653

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196424191849431

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662274575

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
100.46619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxypropan-2-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030884
     RDKit          3D
Rutarin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.7539    0.8757    3.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.2231    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449    1.2279    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -0.7771    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -0.4614    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -1.1711    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.3402   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -2.2386   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -2.1254   -2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.0359   -3.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -2.9140   -4.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.8923   -4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -1.8030   -4.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.0331   -3.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -1.1419   -2.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -0.2555   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.7491   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.5960   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.4859    0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    1.4271    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    0.1105    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.0909    3.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    1.6984    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    0.6474    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.9500   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.7796   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.9161   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.4399   -2.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.3383   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.4376    0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    1.3984    3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    1.6629    2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    0.1339    3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    1.5982    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074    0.8710    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    2.1542    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053   -1.1122    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.1783    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -2.1633    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269   -0.5459   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -3.0387   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -3.8104   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -3.6134   -5.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.4198    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    2.2079    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.2408    3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -0.7335    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    0.3173    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    2.6108    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.6759    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    2.9789   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    2.4826   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    0.0209   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    2.3166   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30  5  1  0
 29  7  1  0
 15  9  2  0
 27 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  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      -4.253   2.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.804   5.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.471   6.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.471   8.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.137   9.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.138   6.693   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.804   9.003   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.137  10.543   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.530   9.003   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.713   4.383   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.137   5.923   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    8                                                       
CONECT    4    3   12                                                       
CONECT    5    8    9                                                       
CONECT    6    9   11                                                       
CONECT    7   10   21                                                       
CONECT    8    3    5   16                                                  
CONECT    9    5    6   17                                                  
CONECT   10    7   13   27                                                  
CONECT   11    6   20   28                                                  
CONECT   12    4   22   29                                                  
CONECT   13   10   14   23                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   19   25                                                  
CONECT   16    8   18   29                                                  
CONECT   17    9   18   28                                                  
CONECT   18   16   17   30                                                  
CONECT   19   15   27   30                                                  
CONECT   20    1    2   11   26                                             
CONECT   21    7                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   20                                                            
CONECT   27   10   19                                                       
CONECT   28   11   17                                                       
CONECT   29   12   16                                                       
CONECT   30   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0030884
HETATM    1  C1  UNL     1      -2.754   0.876   3.267  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.595   0.223   2.188  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.545   1.228   1.662  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.344  -0.777   2.840  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.744  -0.461   1.180  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.465  -1.171   0.095  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.371  -1.340  -0.906  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.164  -2.239  -1.918  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.028  -2.125  -2.686  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.808  -3.036  -3.720  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.330  -2.914  -4.481  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.202  -1.892  -4.183  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.243  -1.803  -4.900  1.00  0.00           O  
HETATM   14  O3  UNL     1       1.005  -1.033  -3.217  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.086  -1.142  -2.479  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.340  -0.256  -1.442  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.590   0.749  -1.205  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.688   0.596  -0.322  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.465   1.486   0.737  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.472   1.427   1.680  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.524   0.111   2.415  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.316  -0.091   3.072  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.829   1.698   1.093  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.723   0.647   1.381  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.804   1.950  -0.382  1.00  0.00           C  
HETATM   26  O8  UNL     1       5.111   1.780  -0.859  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.944   0.916  -1.074  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.665   1.440  -2.357  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.467  -0.338  -0.652  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.925   0.438   0.437  1.00  0.00           O  
HETATM   31  H1  UNL     1      -3.484   1.398   3.951  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.094   1.663   2.882  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.241   0.134   3.914  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.327   1.598   0.645  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.607   0.871   1.635  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.582   2.154   2.308  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.005  -1.112   2.175  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.047  -1.178   1.659  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.862  -2.163   0.379  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.227  -0.546  -0.425  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.862  -3.039  -2.140  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.543  -3.810  -3.889  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.509  -3.613  -5.283  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.697  -0.420   0.143  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.249   2.208   2.441  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.293   0.241   3.227  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.844  -0.733   1.801  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.596   0.317   2.526  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.293   2.611   1.569  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.512   0.676   0.818  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.470   2.979  -0.598  1.00  0.00           H  
HETATM   52  H22 UNL     1       5.369   2.483  -1.493  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.577   0.021  -1.240  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.195   2.317  -2.264  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    5
CONECT    3   34   35   36
CONECT    4   37
CONECT    5    6   30   38
CONECT    6    7   39   40
CONECT    7    8    8   29
CONECT    8    9   41
CONECT    9   10   15   15
CONECT   10   11   11   42
CONECT   11   12   43
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16
CONECT   16   17   29   29
CONECT   17   18
CONECT   18   19   27   44
CONECT   19   20
CONECT   20   21   23   45
CONECT   21   22   46   47
CONECT   22   48
CONECT   23   24   25   49
CONECT   24   50
CONECT   25   26   27   51
CONECT   26   52
CONECT   27   28   53
CONECT   28   54
CONECT   29   30
END

HMDB0030884
     RDKit          3D
Rutarin
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.7539    0.8757    3.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    0.2231    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449    1.2279    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -0.7771    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -0.4614    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647   -1.1711    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.3402   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643   -2.2386   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -2.1254   -2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -3.0359   -3.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -2.9140   -4.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.8923   -4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -1.8030   -4.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.0331   -3.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -1.1419   -2.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -0.2555   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.7491   -1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.5960   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.4859    0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    1.4271    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    0.1105    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.0909    3.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    1.6984    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    0.6474    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.9500   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.7796   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.9161   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.4399   -2.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.3383   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    0.4376    0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    1.3984    3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    1.6629    2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    0.1339    3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    1.5982    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074    0.8710    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821    2.1542    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053   -1.1122    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472   -1.1783    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -2.1633    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269   -0.5459   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -3.0387   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -3.8104   -3.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -3.6134   -5.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.4198    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    2.2079    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.2408    3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -0.7335    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    0.3173    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2928    2.6108    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.6759    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    2.9789   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    2.4826   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    0.0209   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    2.3166   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30  5  1  0
 29  7  1  0
 15  9  2  0
 27 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Campesenin	HMDB

Chemical Formula

C₂₀H₂₄O₁₀

Average Molecular Weight

424.3986

Monoisotopic Molecular Weight

424.136946988

IUPAC Name

2-(2-hydroxypropan-2-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-7-one

Traditional Name

2-(2-hydroxypropan-2-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H-furo[3,2-g]chromen-7-one

CAS Registry Number

20320-81-4

SMILES

CC(C)(O)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C2

InChI Identifier

InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3

InChI Key

JWWFVRMFYKPZNE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin o-glycoside
Coumarin-8-o-glycoside
Phenolic glycoside
Furanocoumarin
Linear furanocoumarin
Psoralen
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Benzenoid
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030884)
Cytoplasm (HMDB: HMDB0030884)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030884)

Source

Endogenous

Endogenous (HMDB: HMDB0030884)

Plant

Plant (HMDB: HMDB0030884)

Exogenous

Food

Food (HMDB: HMDB0030884)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 - 148 °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	2.81 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	-0.84	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.47 m³·mol⁻¹	ChemAxon
Polarizability	41.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.152	31661259
DarkChem	[M-H]-	193.46	31661259
DeepCCS	[M+H]+	195.863	30932474
DeepCCS	[M-H]-	193.505	30932474
DeepCCS	[M-2H]-	227.407	30932474
DeepCCS	[M+Na]+	202.625	30932474
AllCCS	[M+H]+	197.6	32859911
AllCCS	[M+H-H2O]+	195.2	32859911
AllCCS	[M+NH4]+	199.9	32859911
AllCCS	[M+Na]+	200.6	32859911
AllCCS	[M-H]-	197.6	32859911
AllCCS	[M+Na-2H]-	198.0	32859911
AllCCS	[M+HCOO]-	198.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rutarin	CC(C)(O)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C2	4008.8	Standard polar	33892256
Rutarin	CC(C)(O)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C2	3446.7	Standard non polar	33892256
Rutarin	CC(C)(O)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C2	3824.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rutarin,1TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)=C2O1	3692.3	Semi standard non polar	33892256
Rutarin,1TMS,isomer #2	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C2O1	3597.5	Semi standard non polar	33892256
Rutarin,1TMS,isomer #3	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3596.2	Semi standard non polar	33892256
Rutarin,1TMS,isomer #4	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3611.6	Semi standard non polar	33892256
Rutarin,1TMS,isomer #5	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3592.6	Semi standard non polar	33892256
Rutarin,2TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)=C2O1	3598.9	Semi standard non polar	33892256
Rutarin,2TMS,isomer #10	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3533.1	Semi standard non polar	33892256
Rutarin,2TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3591.1	Semi standard non polar	33892256
Rutarin,2TMS,isomer #3	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3621.6	Semi standard non polar	33892256
Rutarin,2TMS,isomer #4	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3581.2	Semi standard non polar	33892256
Rutarin,2TMS,isomer #5	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3519.8	Semi standard non polar	33892256
Rutarin,2TMS,isomer #6	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3536.3	Semi standard non polar	33892256
Rutarin,2TMS,isomer #7	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3508.1	Semi standard non polar	33892256
Rutarin,2TMS,isomer #8	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3526.7	Semi standard non polar	33892256
Rutarin,2TMS,isomer #9	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3519.1	Semi standard non polar	33892256
Rutarin,3TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)=C2O1	3533.0	Semi standard non polar	33892256
Rutarin,3TMS,isomer #10	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3478.2	Semi standard non polar	33892256
Rutarin,3TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)=C2O1	3555.3	Semi standard non polar	33892256
Rutarin,3TMS,isomer #3	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)=C2O1	3527.4	Semi standard non polar	33892256
Rutarin,3TMS,isomer #4	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3546.8	Semi standard non polar	33892256
Rutarin,3TMS,isomer #5	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3543.2	Semi standard non polar	33892256
Rutarin,3TMS,isomer #6	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3548.9	Semi standard non polar	33892256
Rutarin,3TMS,isomer #7	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3478.3	Semi standard non polar	33892256
Rutarin,3TMS,isomer #8	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3480.3	Semi standard non polar	33892256
Rutarin,3TMS,isomer #9	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3471.6	Semi standard non polar	33892256
Rutarin,4TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C2O1	3527.1	Semi standard non polar	33892256
Rutarin,4TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C2O1	3527.5	Semi standard non polar	33892256
Rutarin,4TMS,isomer #3	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3512.4	Semi standard non polar	33892256
Rutarin,4TMS,isomer #4	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3510.1	Semi standard non polar	33892256
Rutarin,4TMS,isomer #5	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3458.2	Semi standard non polar	33892256
Rutarin,5TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C2O1	3507.2	Semi standard non polar	33892256
Rutarin,1TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)=C2O1	3927.2	Semi standard non polar	33892256
Rutarin,1TBDMS,isomer #2	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C2O1	3814.7	Semi standard non polar	33892256
Rutarin,1TBDMS,isomer #3	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	3840.3	Semi standard non polar	33892256
Rutarin,1TBDMS,isomer #4	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3849.6	Semi standard non polar	33892256
Rutarin,1TBDMS,isomer #5	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3832.2	Semi standard non polar	33892256
Rutarin,2TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)=C2O1	4039.2	Semi standard non polar	33892256
Rutarin,2TBDMS,isomer #10	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	3999.5	Semi standard non polar	33892256
Rutarin,2TBDMS,isomer #2	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	4076.7	Semi standard non polar	33892256
Rutarin,2TBDMS,isomer #3	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	4085.4	Semi standard non polar	33892256
Rutarin,2TBDMS,isomer #4	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	4063.0	Semi standard non polar	33892256
Rutarin,2TBDMS,isomer #5	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	3961.8	Semi standard non polar	33892256
Rutarin,2TBDMS,isomer #6	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3980.1	Semi standard non polar	33892256
Rutarin,2TBDMS,isomer #7	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3951.5	Semi standard non polar	33892256
Rutarin,2TBDMS,isomer #8	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	3995.7	Semi standard non polar	33892256
Rutarin,2TBDMS,isomer #9	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	3992.2	Semi standard non polar	33892256
Rutarin,3TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C2O1	4188.8	Semi standard non polar	33892256
Rutarin,3TBDMS,isomer #10	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	4108.3	Semi standard non polar	33892256
Rutarin,3TBDMS,isomer #2	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	4226.4	Semi standard non polar	33892256
Rutarin,3TBDMS,isomer #3	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	4163.0	Semi standard non polar	33892256
Rutarin,3TBDMS,isomer #4	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	4218.4	Semi standard non polar	33892256
Rutarin,3TBDMS,isomer #5	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	4213.3	Semi standard non polar	33892256
Rutarin,3TBDMS,isomer #6	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	4218.5	Semi standard non polar	33892256
Rutarin,3TBDMS,isomer #7	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	4123.2	Semi standard non polar	33892256
Rutarin,3TBDMS,isomer #8	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	4130.6	Semi standard non polar	33892256
Rutarin,3TBDMS,isomer #9	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	4103.9	Semi standard non polar	33892256
Rutarin,4TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C2O1	4362.6	Semi standard non polar	33892256
Rutarin,4TBDMS,isomer #2	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C2O1	4367.5	Semi standard non polar	33892256
Rutarin,4TBDMS,isomer #3	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	4336.3	Semi standard non polar	33892256
Rutarin,4TBDMS,isomer #4	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	4341.5	Semi standard non polar	33892256
Rutarin,4TBDMS,isomer #5	CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C2O1	4273.2	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 - Rutarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9217200000-6271b36013f03e6192d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutarin GC-MS (3 TMS) - 70eV, Positive	splash10-004i-4532049000-0c55904b142a36d02538	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutarin GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutarin GC-MS ("Rutarin,3TBDMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Rutarin 10V, Positive-QTOF	splash10-08i1-0192600000-44b366d346cdae33290c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 20V, Positive-QTOF	splash10-01ot-0190000000-ede127f2ab04b0cc8ebd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 40V, Positive-QTOF	splash10-0007-2791000000-686712f097e87028916b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 10V, Negative-QTOF	splash10-0229-2263900000-ce9c3024101e04069e74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 20V, Negative-QTOF	splash10-03di-0291100000-f801f4b3ba6d35ce6166	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 40V, Negative-QTOF	splash10-0296-4390000000-8189c4f1a62f12abe4fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 10V, Negative-QTOF	splash10-00di-0000900000-d73bdd2584c9944948a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 20V, Negative-QTOF	splash10-074i-2097600000-4ca1c5401adaf97dc4eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 40V, Negative-QTOF	splash10-0ufu-1390000000-29e14eb691ada8923ed1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 10V, Positive-QTOF	splash10-03dj-0090000000-6c91306414000e5b9fb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 20V, Positive-QTOF	splash10-03dj-0090000000-0f771d481758ed300a9c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutarin 40V, Positive-QTOF	splash10-0m2a-5498000000-4eff7783612e78546645	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB002847

KNApSAcK ID

C00002496

Chemspider ID

4305420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5131188

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Rutarin → 6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Rutarin → 6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Rutarin → 6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Rutarin → 3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-{[2-(2-hydroxypropan-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-9-yl]oxy}oxan-2-yl)methoxy]oxane-2-carboxylic acid	details
Rutarin → 3,4,5-trihydroxy-6-{[2-(7-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-2-yl)propan-2-yl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for Rutarin (HMDB0030884)

MOL for HMDB0030884 (Rutarin)

3D MOL for HMDB0030884 (Rutarin)

3D SDF for HMDB0030884 (Rutarin)

3D-SDF for HMDB0030884 (Rutarin)

PDB for HMDB0030884 (Rutarin)

3D PDB for HMDB0030884 (Rutarin)

SMILES for HMDB0030884 (Rutarin)

INCHI for HMDB0030884 (Rutarin)

Structure for HMDB0030884 (Rutarin)

3D Structure for HMDB0030884 (Rutarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions