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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:35:03 UTC

Update Date

2022-03-07 02:55:17 UTC

HMDB ID

HMDB0037346

Secondary Accession Numbers

HMDB37346

Metabolite Identification

Common Name

6''-Malonylcosmosiin

Description

6''-Malonylcosmosiin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 6''-Malonylcosmosiin has been detected, but not quantified in, herbs and spices. This could make 6''-malonylcosmosiin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-Malonylcosmosiin.

Structure

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


  Mrv0541 05061309432D          

 37 40  0  0  0  0            999 V2000
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    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
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    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
    6.4302    7.0125    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
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  2  0  0  0  0
 15 10  1  0  0  0  0
 16  6  2  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  2  0  0  0  0
 28 18  2  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34  9  1  0  0  0  0
 34 19  1  0  0  0  0
 35 12  1  0  0  0  0
 35 24  1  0  0  0  0
 36 15  1  0  0  0  0
 36 16  1  0  0  0  0
 37 17  1  0  0  0  0
 37 24  1  0  0  0  0
M  END

HMDB0037346
     RDKit          3D
6''-Malonylcosmosiin
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.6593   -1.6080    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770   -0.6810    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2982   -0.2525    1.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704   -0.0570    2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -0.7370    2.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4258   -1.8675    2.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -0.1460    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -0.7568    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.1351    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.5424    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.1056   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -0.3769   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    0.3641   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    1.7037   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.3475    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    3.6893    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    1.6124    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554    2.2010    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    3.4137    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3977    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    0.0553   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -0.8169   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -2.1756   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -3.0238   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -2.5367   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0317   -3.4004   -0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0835   -1.1944   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828   -0.3292   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -0.4524   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    0.2595   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -0.3604   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.1351   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    0.1340   -3.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    0.7752   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.0870   -1.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.4387   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.6928   -1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0340   -0.7169    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2921   -0.1790    3.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9066    1.0122    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -1.7673    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -0.7694    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    1.0585    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    1.1713   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.2793   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    4.3682    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    1.8753    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -2.5412   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624   -4.0818   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623   -3.0872   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556   -0.7815    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    0.7172    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -1.4234   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -1.2061   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    0.9867   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    0.6883   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    2.7179   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    1.2881   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967   -1.3787   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  9  1  0
 31 13  1  0
 30 17  1  0
 28 22  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 20 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
M  END


  Mrv0541 05061309432D          

 37 40  0  0  0  0            999 V2000
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    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
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    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
    6.4302    7.0125    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
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  2  0  0  0  0
 15 10  1  0  0  0  0
 16  6  2  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  2  0  0  0  0
 28 18  2  0  0  0  0
 29 18  1  0  0  0  0
 30 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 23  1  0  0  0  0
 34  9  1  0  0  0  0
 34 19  1  0  0  0  0
 35 12  1  0  0  0  0
 35 24  1  0  0  0  0
 36 15  1  0  0  0  0
 36 16  1  0  0  0  0
 37 17  1  0  0  0  0
 37 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037346

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)

> <INCHI_KEY>
JXWAQRJFONLTSI-UHFFFAOYSA-N

> <FORMULA>
C24H22O13

> <MOLECULAR_WEIGHT>
518.4237

> <EXACT_MASS>
518.10604079

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
48.967960586407834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.7719748966666672

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.305525323346483

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3730449651288223

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025442529

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999993

> <JCHEM_REFRACTIVITY>
120.55389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037346
     RDKit          3D
6''-Malonylcosmosiin
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.6593   -1.6080    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770   -0.6810    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2982   -0.2525    1.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704   -0.0570    2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -0.7370    2.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4258   -1.8675    2.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -0.1460    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -0.7568    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.1351    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.5424    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.1056   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -0.3769   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    0.3641   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    1.7037   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.3475    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    3.6893    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    1.6124    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554    2.2010    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    3.4137    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3977    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    0.0553   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -0.8169   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -2.1756   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -3.0238   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -2.5367   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0317   -3.4004   -0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0835   -1.1944   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828   -0.3292   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -0.4524   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    0.2595   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -0.3604   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.1351   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    0.1340   -3.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    0.7752   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.0870   -1.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.4387   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.6928   -1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0340   -0.7169    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2921   -0.1790    3.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9066    1.0122    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -1.7673    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -0.7694    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    1.0585    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    1.1713   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.2793   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    4.3682    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    1.8753    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -2.5412   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624   -4.0818   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623   -3.0872   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556   -0.7815    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    0.7172    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -1.4234   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -1.2061   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    0.9867   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    0.6883   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    2.7179   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    1.2881   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967   -1.3787   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  9  1  0
 31 13  1  0
 30 17  1  0
 28 22  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 20 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  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      25.340   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      28.007  11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      29.341   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669  10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003  13.090   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      17.338   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.005   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      22.673   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      22.673  11.550   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      25.340   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   11                                                       
CONECT    4    2   11                                                       
CONECT    5   12   13                                                       
CONECT    6   12   16                                                       
CONECT    7   14   15                                                       
CONECT    8   18   19                                                       
CONECT    9   17   34                                                       
CONECT   10    1    2   15                                                  
CONECT   11    3    4   25                                                  
CONECT   12    5    6   35                                                  
CONECT   13    5   20   26                                                  
CONECT   14    7   20   27                                                  
CONECT   15    7   10   36                                                  
CONECT   16    6   20   36                                                  
CONECT   17    9   21   37                                                  
CONECT   18    8   28   29                                                  
CONECT   19    8   30   34                                                  
CONECT   20   13   14   16                                                  
CONECT   21   17   22   31                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   35   37                                                  
CONECT   25   11                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   18                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34    9   19                                                       
CONECT   35   12   24                                                       
CONECT   36   15   16                                                       
CONECT   37   17   24                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0037346
HETATM    1  O1  UNL     1      -8.659  -1.608   0.973  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.977  -0.681   1.757  1.00  0.00           C  
HETATM    3  O2  UNL     1     -10.298  -0.253   1.751  1.00  0.00           O  
HETATM    4  C2  UNL     1      -7.970  -0.057   2.666  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.652  -0.737   2.430  1.00  0.00           C  
HETATM    6  O3  UNL     1      -6.426  -1.867   2.959  1.00  0.00           O  
HETATM    7  O4  UNL     1      -5.683  -0.146   1.643  1.00  0.00           O  
HETATM    8  C4  UNL     1      -4.429  -0.757   1.398  1.00  0.00           C  
HETATM    9  C5  UNL     1      -3.572   0.135   0.492  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.386  -0.542   0.309  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.576   0.106  -0.647  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.296  -0.377  -0.644  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.826   0.364  -0.415  1.00  0.00           C  
HETATM   14  C8  UNL     1       0.815   1.704  -0.156  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.051   2.347   0.063  1.00  0.00           C  
HETATM   16  O7  UNL     1       1.997   3.689   0.320  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.230   1.612   0.008  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.455   2.201   0.214  1.00  0.00           C  
HETATM   19  O8  UNL     1       4.535   3.414   0.456  1.00  0.00           O  
HETATM   20  C12 UNL     1       5.598   1.398   0.143  1.00  0.00           C  
HETATM   21  C13 UNL     1       5.550   0.055  -0.122  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.717  -0.817  -0.204  1.00  0.00           C  
HETATM   23  C15 UNL     1       6.577  -2.176  -0.474  1.00  0.00           C  
HETATM   24  C16 UNL     1       7.662  -3.024  -0.559  1.00  0.00           C  
HETATM   25  C17 UNL     1       8.939  -2.537  -0.375  1.00  0.00           C  
HETATM   26  O9  UNL     1      10.032  -3.400  -0.462  1.00  0.00           O  
HETATM   27  C18 UNL     1       9.083  -1.194  -0.108  1.00  0.00           C  
HETATM   28  C19 UNL     1       7.983  -0.329  -0.021  1.00  0.00           C  
HETATM   29  O10 UNL     1       4.355  -0.452  -0.310  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.236   0.259  -0.255  1.00  0.00           C  
HETATM   31  C21 UNL     1       2.026  -0.360  -0.466  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.306  -0.135  -1.971  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.479   0.134  -3.052  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.513   0.775  -1.941  1.00  0.00           C  
HETATM   35  O12 UNL     1      -3.008   2.087  -1.792  1.00  0.00           O  
HETATM   36  C24 UNL     1      -4.341   0.439  -0.747  1.00  0.00           C  
HETATM   37  O13 UNL     1      -5.121  -0.693  -1.078  1.00  0.00           O  
HETATM   38  H1  UNL     1     -11.034  -0.717   1.269  1.00  0.00           H  
HETATM   39  H2  UNL     1      -8.292  -0.179   3.715  1.00  0.00           H  
HETATM   40  H3  UNL     1      -7.907   1.012   2.382  1.00  0.00           H  
HETATM   41  H4  UNL     1      -4.542  -1.767   1.004  1.00  0.00           H  
HETATM   42  H5  UNL     1      -3.894  -0.769   2.377  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.387   1.058   1.112  1.00  0.00           H  
HETATM   44  H7  UNL     1      -1.657   1.171  -0.442  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.090   2.279  -0.112  1.00  0.00           H  
HETATM   46  H9  UNL     1       2.652   4.368   0.501  1.00  0.00           H  
HETATM   47  H10 UNL     1       6.533   1.875   0.306  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.576  -2.541  -0.617  1.00  0.00           H  
HETATM   49  H12 UNL     1       7.562  -4.082  -0.769  1.00  0.00           H  
HETATM   50  H13 UNL     1      10.962  -3.087  -0.336  1.00  0.00           H  
HETATM   51  H14 UNL     1      10.056  -0.781   0.041  1.00  0.00           H  
HETATM   52  H15 UNL     1       8.147   0.717   0.192  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.038  -1.423  -0.673  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.568  -1.206  -2.032  1.00  0.00           H  
HETATM   55  H18 UNL     1      -1.771   0.987  -3.509  1.00  0.00           H  
HETATM   56  H19 UNL     1      -4.139   0.688  -2.851  1.00  0.00           H  
HETATM   57  H20 UNL     1      -3.684   2.718  -1.466  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.039   1.288  -0.478  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.497  -1.379  -1.397  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   38
CONECT    4    5   39   40
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   41   42
CONECT    9   10   36   43
CONECT   10   11
CONECT   11   12   32   44
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   45
CONECT   15   16   17   17
CONECT   16   46
CONECT   17   18   30
CONECT   18   19   19   20
CONECT   20   21   21   47
CONECT   21   22   29
CONECT   22   23   23   28
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26   27
CONECT   26   50
CONECT   27   28   28   51
CONECT   28   52
CONECT   29   30
CONECT   30   31   31
CONECT   31   53
CONECT   32   33   34   54
CONECT   33   55
CONECT   34   35   36   56
CONECT   35   57
CONECT   36   37   58
CONECT   37   59
END

HMDB0037346
     RDKit          3D
6''-Malonylcosmosiin
 59 62  0  0  0  0  0  0  0  0999 V2000
   -8.6593   -1.6080    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9770   -0.6810    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2982   -0.2525    1.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704   -0.0570    2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -0.7370    2.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4258   -1.8675    2.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -0.1460    1.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4293   -0.7568    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.1351    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -0.5424    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.1056   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -0.3769   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    0.3641   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    1.7037   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    2.3475    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    3.6893    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    1.6124    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4554    2.2010    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    3.4137    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.3977    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    0.0553   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -0.8169   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770   -2.1756   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -3.0238   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387   -2.5367   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0317   -3.4004   -0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0835   -1.1944   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828   -0.3292   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -0.4524   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    0.2595   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -0.3604   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.1351   -1.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791    0.1340   -3.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    0.7752   -1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    2.0870   -1.7922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    0.4387   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.6928   -1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0340   -0.7169    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2921   -0.1790    3.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9066    1.0122    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -1.7673    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -0.7694    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    1.0585    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574    1.1713   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.2793   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    4.3682    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    1.8753    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -2.5412   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624   -4.0818   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623   -3.0872   -0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556   -0.7815    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    0.7172    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -1.4234   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -1.2061   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    0.9867   -3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    0.6883   -2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6844    2.7179   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386    1.2881   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967   -1.3787   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  1  0
 29 30  1  0
 30 31  2  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36  9  1  0
 31 13  1  0
 30 17  1  0
 28 22  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 14 45  1  0
 16 46  1  0
 20 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-oxo-3-[(3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoate	HMDB

Chemical Formula

C₂₄H₂₂O₁₃

Average Molecular Weight

518.4237

Monoisotopic Molecular Weight

518.10604079

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)

InChI Key

JXWAQRJFONLTSI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Benzenoid
Oxane
1,3-dicarbonyl compound
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037346)
Cytoplasm (HMDB: HMDB0037346)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037346)

Source

Exogenous

Food

Food (HMDB: HMDB0037346)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037346)

Not Available

Nutrient (HMDB: HMDB0037346)

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	0.56 g/L	ALOGPS
logP	1.33	ALOGPS
logP	0.77	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.55 m³·mol⁻¹	ChemAxon
Polarizability	48.97 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
DeepCCS	[M+H]+	208.616	30932474
DeepCCS	[M-H]-	206.22	30932474
DeepCCS	[M-2H]-	239.103	30932474
DeepCCS	[M+Na]+	214.528	30932474
AllCCS	[M+H]+	214.5	32859911
AllCCS	[M+H-H2O]+	212.7	32859911
AllCCS	[M+NH4]+	216.1	32859911
AllCCS	[M+Na]+	216.6	32859911
AllCCS	[M-H]-	211.7	32859911
AllCCS	[M+Na-2H]-	212.8	32859911
AllCCS	[M+HCOO]-	214.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-Malonylcosmosiin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O	6618.5	Standard polar	33892256
6''-Malonylcosmosiin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O	4266.9	Standard non polar	33892256
6''-Malonylcosmosiin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O	5073.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-Malonylcosmosiin,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C1O	4862.3	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	4847.1	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	4768.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4768.8	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	4842.6	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O	4850.8	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	4788.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	4614.2	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	4650.3	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4685.2	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4703.3	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	4658.6	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4743.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4680.2	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4676.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4732.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C	4778.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4684.8	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4692.2	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4734.3	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TMS,isomer #9	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	4783.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4607.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4668.1	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4521.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4547.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4641.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4645.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4576.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4693.6	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #17	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	4523.6	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #18	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4521.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #19	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4563.2	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4612.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4583.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4671.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #4	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4732.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4516.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4548.6	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4606.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4612.3	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4565.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4482.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4530.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #11	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4493.8	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #12	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4502.6	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #13	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4547.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4558.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #15	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4476.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4524.6	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4587.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	4588.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4534.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4639.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4512.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4478.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4522.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4485.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4461.1	Semi standard non polar	33892256
6''-Malonylcosmosiin,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4501.8	Semi standard non polar	33892256
6''-Malonylcosmosiin,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4525.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4479.2	Semi standard non polar	33892256
6''-Malonylcosmosiin,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4491.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5151.3	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5129.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5071.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5026.1	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5085.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O	5139.2	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5262.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5129.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5159.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5158.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5164.2	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)C=C3O2)C=C1	5161.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5196.2	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5176.3	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5174.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5216.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	5253.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5158.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5159.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5192.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5267.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5281.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(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=C3O2)C=C1	5338.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5243.3	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5259.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5303.3	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5318.6	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5297.6	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(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=C3O2)C=C1	5352.0	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5295.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5227.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5257.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5310.6	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5288.2	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(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=C3O2)C=C1	5342.8	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5376.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5270.4	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5292.5	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5276.7	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C=C1)O2	5301.9	Semi standard non polar	33892256
6''-Malonylcosmosiin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5318.1	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''-Malonylcosmosiin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-9341220000-801adc3170b16aad24bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylcosmosiin GC-MS (2 TMS) - 70eV, Positive	splash10-006t-9275056000-568c7dbb633b78acbd25	2017-10-06	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''-Malonylcosmosiin 6V, Positive-QTOF	splash10-00di-0290040000-f902ce5268baac660d29	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 10V, Negative-QTOF	splash10-0gc0-9761640000-7dd8f7440526ddb6d678	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 20V, Negative-QTOF	splash10-0gb9-7590300000-82e4593cd2db0c05184d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 40V, Negative-QTOF	splash10-0gb9-5490000000-fad6c4a574531324b3d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 10V, Negative-QTOF	splash10-014i-0000090000-e1a19ef2d4bbbbcb82c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 20V, Negative-QTOF	splash10-014i-0000090000-d345b92861fa993bbbd9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 40V, Negative-QTOF	splash10-0a4i-0905120000-0b5a7a7ca15a087ac0d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 10V, Positive-QTOF	splash10-00xr-2090560000-e7d259ddcd75ab3cbddf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 20V, Positive-QTOF	splash10-00di-1090100000-836ea7d3bd45df67b2b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 40V, Positive-QTOF	splash10-00dl-3390000000-b686c1d8ac63bc540175	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 10V, Positive-QTOF	splash10-014i-0000090000-8951be2c1310decb85e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 20V, Positive-QTOF	splash10-014i-0000090000-8951be2c1310decb85e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylcosmosiin 40V, Positive-QTOF	splash10-0gb9-0600960000-09966e14246a9c6f0948	2021-09-22	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

FDB016368

KNApSAcK ID

Not Available

Chemspider ID

4724269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5856141

PDB ID

Not Available

ChEBI ID

175916

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 6''-Malonylcosmosiin (HMDB0037346)

MOL for HMDB0037346 (6''-Malonylcosmosiin)

3D MOL for HMDB0037346 (6''-Malonylcosmosiin)

3D SDF for HMDB0037346 (6''-Malonylcosmosiin)

3D-SDF for HMDB0037346 (6''-Malonylcosmosiin)

PDB for HMDB0037346 (6''-Malonylcosmosiin)

3D PDB for HMDB0037346 (6''-Malonylcosmosiin)

SMILES for HMDB0037346 (6''-Malonylcosmosiin)

INCHI for HMDB0037346 (6''-Malonylcosmosiin)

Structure for HMDB0037346 (6''-Malonylcosmosiin)

3D Structure for HMDB0037346 (6''-Malonylcosmosiin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra