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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

2012-09-12 00:26:30 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039083

Secondary Accession Numbers

HMDB39083

Metabolite Identification

Common Name

6''-O-Malonylwistin

Description

6''-O-Malonylwistin belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed). Based on a literature review very few articles have been published on 6''-O-Malonylwistin.

Structure

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


  Mrv0541 05061310502D          

 39 42  0  0  0  0            999 V2000
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21  9  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  2  0  0  0  0
 30 22  2  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34  1  1  0  0  0  0
 34 13  1  0  0  0  0
 35  2  1  0  0  0  0
 35 17  1  0  0  0  0
 36 10  1  0  0  0  0
 36 16  1  0  0  0  0
 37 11  1  0  0  0  0
 37 21  1  0  0  0  0
 38 18  1  0  0  0  0
 38 26  1  0  0  0  0
 39 19  1  0  0  0  0
 39 26  1  0  0  0  0
M  END

HMDB0039083
     RDKit          3D
6''-O-Malonylwistin
 65 68  0  0  0  0  0  0  0  0999 V2000
   11.1593   -0.8015    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599    0.1068    0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897    0.1196    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2574    1.0562    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813    1.0747    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    0.1514    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    0.1744    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.2906    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    0.3119    1.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678    0.2234    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.2502    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.1594   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    0.1824   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    0.2784    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -0.7301    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.3283    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738   -1.5659   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411   -1.4643   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339   -1.2761    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032   -1.1866    2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2246   -1.1710    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4170   -1.3195   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4114   -2.4653   -1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6028   -0.2257   -1.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    0.4961    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -0.0897    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    1.7705    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    2.1162    2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6584    0.0399   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.0512   -3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.1750   -4.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.0143   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    0.1043   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    0.0794   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -0.0279   -1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -0.7533    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.7949    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3204   -0.4012   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1742   -0.7875    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835    1.7774    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280    1.8015    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7804   -1.8923    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4658   -0.1073    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757    0.3211   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1701    2.3336    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    1.6039   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.1839   -5.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4215   -1.4753   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231   -1.5521   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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
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 13 14  1  0
 14 15  1  0
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 17 18  1  0
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 16 25  1  0
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 29 30  1  0
 12 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
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 35 36  1  0
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  6 38  1  0
 38 39  2  0
 39  3  1  0
 36  7  1  0
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 29 14  1  0
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 38 64  1  0
 39 65  1  0
M  END


  Mrv0541 05061310502D          

 39 42  0  0  0  0            999 V2000
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
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 15 12  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
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 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
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 31 23  1  0  0  0  0
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 36 16  1  0  0  0  0
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 37 21  1  0  0  0  0
 38 18  1  0  0  0  0
 38 26  1  0  0  0  0
 39 19  1  0  0  0  0
 39 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039083

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=C(OC)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)

> <INCHI_KEY>
HOWDEROVXAADRI-UHFFFAOYSA-N

> <FORMULA>
C26H26O13

> <MOLECULAR_WEIGHT>
546.4768

> <EXACT_MASS>
546.137340918

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.45596600851317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[6-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.7839462646666662

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.201579990190467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.350229586579688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103045628454

> <JCHEM_POLAR_SURFACE_AREA>
187.50999999999993

> <JCHEM_REFRACTIVITY>
128.28749999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[6-methoxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039083
     RDKit          3D
6''-O-Malonylwistin
 65 68  0  0  0  0  0  0  0  0999 V2000
   11.1593   -0.8015    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599    0.1068    0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897    0.1196    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2574    1.0562    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813    1.0747    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    0.1514    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    0.1744    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.2906    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    0.3119    1.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678    0.2234    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.2502    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.1594   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    0.1824   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    0.2784    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -0.7301    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.3283    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738   -1.5659   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411   -1.4643   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339   -1.2761    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032   -1.1866    2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2246   -1.1710    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4170   -1.3195   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4114   -2.4653   -1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6028   -0.2257   -1.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    0.4961    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -0.0897    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    1.7705    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    2.1162    2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.6674    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    2.1219   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    0.0399   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.0512   -3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.1750   -4.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.0143   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    0.1043   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    0.0794   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -0.0279   -1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -0.7533    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.7949    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3204   -0.4012   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8112   -1.8338    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1742   -0.7875    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835    1.7774    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280    1.8015    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    0.3653    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    0.3445    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.1849    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    0.3440   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -2.3898    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.9522   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7804   -1.8923    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4658   -0.1073    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757    0.3211   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9775    0.8599    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722   -1.0604    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    2.6467    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    2.3953    3.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    2.3336    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    1.6039   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.1839   -5.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.0692   -4.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    0.7000   -4.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -0.0790   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -1.4753   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231   -1.5521   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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  1  0
 13 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
  6 38  1  0
 38 39  2  0
 39  3  1  0
 36  7  1  0
 35 10  1  0
 29 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  8 45  1  0
 11 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 21 51  1  0
 21 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 38 64  1  0
 39 65  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      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  14.630   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  16.940   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  16.940   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.671  13.090   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.672   7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.669  16.940   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334  14.630   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002  15.400   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   14   17                                                       
CONECT    8   16   18                                                       
CONECT    9   20   21                                                       
CONECT   10   15   36                                                       
CONECT   11   19   37                                                       
CONECT   12    3    4   15                                                  
CONECT   13    5    6   34                                                  
CONECT   14    7   16   22                                                  
CONECT   15   10   12   22                                                  
CONECT   16    8   14   36                                                  
CONECT   17    7   18   35                                                  
CONECT   18    8   17   38                                                  
CONECT   19   11   23   39                                                  
CONECT   20    9   27   28                                                  
CONECT   21    9   29   37                                                  
CONECT   22   14   15   30                                                  
CONECT   23   19   24   31                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   38   39                                                  
CONECT   27   20                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34    1   13                                                       
CONECT   35    2   17                                                       
CONECT   36   10   16                                                       
CONECT   37   11   21                                                       
CONECT   38   18   26                                                       
CONECT   39   19   26                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0039083
HETATM    1  C1  UNL     1      11.159  -0.802   0.207  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.360   0.107   0.899  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.990   0.120   0.832  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.257   1.056   1.551  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.881   1.075   1.490  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.183   0.151   0.701  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.730   0.174   0.646  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.916   0.291   1.757  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.596   0.312   1.673  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.968   0.223   0.523  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.569   0.250   0.467  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.095   0.159  -0.736  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.465   0.182  -0.850  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.415   0.278   0.160  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.324  -0.730   0.068  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.671  -0.328   0.149  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.474  -1.566  -0.085  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.841  -1.464  -0.049  1.00  0.00           O  
HETATM   19  C14 UNL     1      -7.734  -1.276   0.953  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.303  -1.187   2.125  1.00  0.00           O  
HETATM   21  C15 UNL     1      -9.225  -1.171   0.704  1.00  0.00           C  
HETATM   22  C16 UNL     1      -9.417  -1.320  -0.752  1.00  0.00           C  
HETATM   23  O7  UNL     1      -9.411  -2.465  -1.256  1.00  0.00           O  
HETATM   24  O8  UNL     1      -9.603  -0.226  -1.574  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.945   0.496   1.338  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.527  -0.090   2.534  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.088   1.771   1.215  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.564   2.116   2.456  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.026   1.667   0.182  1.00  0.00           C  
HETATM   30  O11 UNL     1      -3.445   2.122  -1.041  1.00  0.00           O  
HETATM   31  C20 UNL     1       0.658   0.040  -1.890  1.00  0.00           C  
HETATM   32  O12 UNL     1      -0.024  -0.051  -3.093  1.00  0.00           O  
HETATM   33  C21 UNL     1       0.745  -0.175  -4.274  1.00  0.00           C  
HETATM   34  C22 UNL     1       2.038   0.014  -1.824  1.00  0.00           C  
HETATM   35  C23 UNL     1       2.721   0.104  -0.629  1.00  0.00           C  
HETATM   36  C24 UNL     1       4.103   0.079  -0.571  1.00  0.00           C  
HETATM   37  O13 UNL     1       4.807  -0.028  -1.604  1.00  0.00           O  
HETATM   38  C25 UNL     1       6.960  -0.753   0.010  1.00  0.00           C  
HETATM   39  C26 UNL     1       8.318  -0.795   0.052  1.00  0.00           C  
HETATM   40  H1  UNL     1      11.320  -0.401  -0.814  1.00  0.00           H  
HETATM   41  H2  UNL     1      10.811  -1.834   0.230  1.00  0.00           H  
HETATM   42  H3  UNL     1      12.174  -0.787   0.699  1.00  0.00           H  
HETATM   43  H4  UNL     1       8.784   1.777   2.167  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.328   1.801   2.047  1.00  0.00           H  
HETATM   45  H6  UNL     1       4.390   0.365   2.719  1.00  0.00           H  
HETATM   46  H7  UNL     1       0.063   0.345   1.403  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.900   0.185   1.145  1.00  0.00           H  
HETATM   48  H9  UNL     1      -4.877   0.344  -0.754  1.00  0.00           H  
HETATM   49  H10 UNL     1      -5.157  -2.390   0.633  1.00  0.00           H  
HETATM   50  H11 UNL     1      -5.197  -1.952  -1.119  1.00  0.00           H  
HETATM   51  H12 UNL     1      -9.780  -1.892   1.311  1.00  0.00           H  
HETATM   52  H13 UNL     1      -9.466  -0.107   0.988  1.00  0.00           H  
HETATM   53  H14 UNL     1      -8.876   0.321  -1.998  1.00  0.00           H  
HETATM   54  H15 UNL     1      -5.977   0.860   1.335  1.00  0.00           H  
HETATM   55  H16 UNL     1      -4.472  -1.060   2.482  1.00  0.00           H  
HETATM   56  H17 UNL     1      -4.737   2.647   0.923  1.00  0.00           H  
HETATM   57  H18 UNL     1      -4.257   2.395   3.101  1.00  0.00           H  
HETATM   58  H19 UNL     1      -2.170   2.334   0.517  1.00  0.00           H  
HETATM   59  H20 UNL     1      -3.076   1.604  -1.799  1.00  0.00           H  
HETATM   60  H21 UNL     1       0.069  -0.184  -5.163  1.00  0.00           H  
HETATM   61  H22 UNL     1       1.376  -1.069  -4.223  1.00  0.00           H  
HETATM   62  H23 UNL     1       1.418   0.700  -4.423  1.00  0.00           H  
HETATM   63  H24 UNL     1       2.605  -0.079  -2.729  1.00  0.00           H  
HETATM   64  H25 UNL     1       6.421  -1.475  -0.606  1.00  0.00           H  
HETATM   65  H26 UNL     1       8.823  -1.552  -0.534  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   38
CONECT    7    8    8   36
CONECT    8    9   45
CONECT    9   10
CONECT   10   11   11   35
CONECT   11   12   46
CONECT   12   13   31   31
CONECT   13   14
CONECT   14   15   29   47
CONECT   15   16
CONECT   16   17   25   48
CONECT   17   18   49   50
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   51   52
CONECT   22   23   23   24
CONECT   24   53
CONECT   25   26   27   54
CONECT   26   55
CONECT   27   28   29   56
CONECT   28   57
CONECT   29   30   58
CONECT   30   59
CONECT   31   32   34
CONECT   32   33
CONECT   33   60   61   62
CONECT   34   35   35   63
CONECT   35   36
CONECT   36   37   37
CONECT   38   39   39   64
CONECT   39   65
END

HMDB0039083
     RDKit          3D
6''-O-Malonylwistin
 65 68  0  0  0  0  0  0  0  0999 V2000
   11.1593   -0.8015    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3599    0.1068    0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897    0.1196    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2574    1.0562    1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813    1.0747    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    0.1514    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    0.1744    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.2906    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    0.3119    1.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678    0.2234    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.2502    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    0.1594   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    0.1824   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    0.2784    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -0.7301    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.3283    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4738   -1.5659   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8411   -1.4643   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7339   -1.2761    0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032   -1.1866    2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2246   -1.1710    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4170   -1.3195   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4114   -2.4653   -1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6028   -0.2257   -1.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452    0.4961    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275   -0.0897    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    1.7705    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639    2.1162    2.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.6674    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    2.1219   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    0.0399   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.0512   -3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.1750   -4.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.0143   -1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    0.1043   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    0.0794   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -0.0279   -1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -0.7533    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180   -0.7949    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3204   -0.4012   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8112   -1.8338    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1742   -0.7875    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835    1.7774    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3280    1.8015    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899    0.3653    2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    0.3445    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    0.1849    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    0.3440   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -2.3898    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972   -1.9522   -1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7804   -1.8923    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4658   -0.1073    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757    0.3211   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9775    0.8599    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722   -1.0604    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    2.6467    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571    2.3953    3.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    2.3336    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    1.6039   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.1839   -5.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -1.0692   -4.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    0.7000   -4.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -0.0790   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -1.4753   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8231   -1.5521   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  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  1  0
 13 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
  6 38  1  0
 38 39  2  0
 39  3  1  0
 36  7  1  0
 35 10  1  0
 29 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  8 45  1  0
 11 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 21 51  1  0
 21 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 33 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 38 64  1  0
 39 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-succinylglucoside)	HMDB
Glycitein 7-O-(6''-succinylglucoside)	HMDB
3-oxo-3-[(3,4,5-Trihydroxy-6-{[6-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoate	Generator

Chemical Formula

C₂₆H₂₆O₁₃

Average Molecular Weight

546.4768

Monoisotopic Molecular Weight

546.137340918

IUPAC Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[6-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

Traditional Name

3-oxo-3-[(3,4,5-trihydroxy-6-{[6-methoxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid

CAS Registry Number

163310-44-9

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=C(OC)C=C2C1=O

InChI Identifier

InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28)

InChI Key

HOWDEROVXAADRI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Physalins and derivatives

Direct Parent

Physalins and derivatives

Alternative Parents

Substituents

Physalin skeleton
Delta_valerolactone
Ketal
Oxepane
Cyclohexenone
Delta valerolactone
Gamma butyrolactone
Oxane
Dicarboxylic acid or derivatives
3-furanone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Ketone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039083)
Cytoplasm (HMDB: HMDB0039083)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039083)

Source

Exogenous

Exogenous (HMDB: HMDB0039083)

Food

Food (HMDB: HMDB0039083)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0039083)
Fabaceae (HMDB: HMDB0039083)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039083)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.78	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	187.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	128.29 m³·mol⁻¹	ChemAxon
Polarizability	53.46 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	225.499	31661259
DarkChem	[M-H]-	221.204	31661259
DeepCCS	[M+H]+	216.433	30932474
DeepCCS	[M-H]-	214.037	30932474
DeepCCS	[M-2H]-	246.92	30932474
DeepCCS	[M+Na]+	222.702	30932474
AllCCS	[M+H]+	223.0	32859911
AllCCS	[M+H-H2O]+	221.4	32859911
AllCCS	[M+NH4]+	224.4	32859911
AllCCS	[M+Na]+	224.8	32859911
AllCCS	[M-H]-	219.0	32859911
AllCCS	[M+Na-2H]-	220.6	32859911
AllCCS	[M+HCOO]-	222.6	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.	6.27 minutes	32390414
Predicted by Siyang on May 30, 2022	11.3814 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.01 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	131.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2100.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	94.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	323.9 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	465.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	301.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	808.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	430.0 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	1264.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	363.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	237.1 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	134.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Malonylwistin	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=C(OC)C=C2C1=O	5983.8	Standard polar	33892256
6''-O-Malonylwistin	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=C(OC)C=C2C1=O	4232.8	Standard non polar	33892256
6''-O-Malonylwistin	COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=C(OC)C=C2C1=O	4986.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Malonylwistin,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C4O)=C(OC)C=C3C2=O)C=C1	4613.0	Semi standard non polar	33892256
6''-O-Malonylwistin,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1	4661.1	Semi standard non polar	33892256
6''-O-Malonylwistin,1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	4631.3	Semi standard non polar	33892256
6''-O-Malonylwistin,1TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	4660.7	Semi standard non polar	33892256
6''-O-Malonylwistin,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1	4459.2	Semi standard non polar	33892256
6''-O-Malonylwistin,2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	4443.8	Semi standard non polar	33892256
6''-O-Malonylwistin,2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	4448.7	Semi standard non polar	33892256
6''-O-Malonylwistin,2TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	4515.7	Semi standard non polar	33892256
6''-O-Malonylwistin,2TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	4550.7	Semi standard non polar	33892256
6''-O-Malonylwistin,2TMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	4515.6	Semi standard non polar	33892256
6''-O-Malonylwistin,3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	4362.9	Semi standard non polar	33892256
6''-O-Malonylwistin,3TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	4398.5	Semi standard non polar	33892256
6''-O-Malonylwistin,3TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	4362.6	Semi standard non polar	33892256
6''-O-Malonylwistin,3TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	4474.2	Semi standard non polar	33892256
6''-O-Malonylwistin,4TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(OC)C=C3C2=O)C=C1	4322.6	Semi standard non polar	33892256
6''-O-Malonylwistin,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=C(OC)C=C3C2=O)C=C1	4906.9	Semi standard non polar	33892256
6''-O-Malonylwistin,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1	4944.2	Semi standard non polar	33892256
6''-O-Malonylwistin,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	4927.5	Semi standard non polar	33892256
6''-O-Malonylwistin,1TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	4944.5	Semi standard non polar	33892256
6''-O-Malonylwistin,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(OC)C=C3C2=O)C=C1	5011.7	Semi standard non polar	33892256
6''-O-Malonylwistin,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	5003.2	Semi standard non polar	33892256
6''-O-Malonylwistin,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	5001.2	Semi standard non polar	33892256
6''-O-Malonylwistin,2TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C(OC)C=C3C2=O)C=C1	5051.6	Semi standard non polar	33892256
6''-O-Malonylwistin,2TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	5071.9	Semi standard non polar	33892256
6''-O-Malonylwistin,2TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	5044.1	Semi standard non polar	33892256
6''-O-Malonylwistin,3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[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)C4O)=C(OC)C=C3C2=O)C=C1	5114.3	Semi standard non polar	33892256
6''-O-Malonylwistin,3TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	5156.5	Semi standard non polar	33892256
6''-O-Malonylwistin,3TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	5117.1	Semi standard non polar	33892256
6''-O-Malonylwistin,3TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C(OC)C=C3C2=O)C=C1	5195.3	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 - 6''-O-Malonylwistin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0571-9333330000-81899a86430ae2c3776d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (2 TMS) - 70eV, Positive	splash10-056r-6533049000-9afb4fc47459334410aa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS ("6''-O-Malonylwistin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Malonylwistin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6''-O-Malonylwistin 6V, Positive-QTOF	splash10-0002-0192010000-4b068b026537928e0030	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6''-O-Malonylwistin 6V, Positive-QTOF	splash10-0002-0091010000-5609003429f676559a8b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 10V, Positive-QTOF	splash10-002b-2070290000-ca42f947fed0a7f4208b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 20V, Positive-QTOF	splash10-0002-1090110000-bcf05ada2a27a03f9005	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 40V, Positive-QTOF	splash10-001j-2290000000-5badaf5ba4965bc82bb2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 10V, Negative-QTOF	splash10-0f7k-8760390000-7cc361d23b53f154085b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 20V, Negative-QTOF	splash10-0k9t-8590220000-b82ed65c0f77094f4c1f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 40V, Negative-QTOF	splash10-053s-4290000000-4acd23f2b44bd5a11a8d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 10V, Positive-QTOF	splash10-0002-0090150000-cc83d89a0a68082117aa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 20V, Positive-QTOF	splash10-0002-0190200000-473fab29f56a03685d43	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 40V, Positive-QTOF	splash10-0002-7691620000-b4a64e07b5e661cd0739	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 10V, Negative-QTOF	splash10-0f8a-1010930000-557007fbe0118be9495b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 20V, Negative-QTOF	splash10-0a5c-4031900000-ce56f0dab9c69b1c3824	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Malonylwistin 40V, Negative-QTOF	splash10-000x-8090110000-55441963b063c4717f08	2021-09-25	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

FDB018585

KNApSAcK ID

C00019758

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203699

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. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

6''-O-Malonylwistin → Wistin	details

Showing metabocard for 6''-O-Malonylwistin (HMDB0039083)

MOL for HMDB0039083 (6''-O-Malonylwistin)

3D MOL for HMDB0039083 (6''-O-Malonylwistin)

3D SDF for HMDB0039083 (6''-O-Malonylwistin)

3D-SDF for HMDB0039083 (6''-O-Malonylwistin)

PDB for HMDB0039083 (6''-O-Malonylwistin)

3D PDB for HMDB0039083 (6''-O-Malonylwistin)

SMILES for HMDB0039083 (6''-O-Malonylwistin)

INCHI for HMDB0039083 (6''-O-Malonylwistin)

Structure for HMDB0039083 (6''-O-Malonylwistin)

3D Structure for HMDB0039083 (6''-O-Malonylwistin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions