Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:30 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031918

Secondary Accession Numbers

HMDB31918

Metabolite Identification

Common Name

Suspensolide F

Description

Suspensolide F, also known as kanokoside b, belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Suspensolide F.

Structure

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


  Mrv0541 05061306142D          

 33 35  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    4.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    4.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22  5  1  0  0  0  0
 23  8  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30  6  1  0  0  0  0
 30 19  1  0  0  0  0
 31  7  1  0  0  0  0
 31 20  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 14  1  0  0  0  0
 33 19  1  0  0  0  0
M  END

HMDB0031918
     RDKit          3D
Suspensolide F
 67 69  0  0  0  0  0  0  0  0999 V2000
    6.9978    1.0920   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    1.7786    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495    3.2071    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    1.9015    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    0.5964    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -0.4358    0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.4312    0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8100    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.9860    2.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.7143    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -1.1012    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -0.7957    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.0035    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.3485    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -0.1795   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -0.1935   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421   -1.5191   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7641   -1.8205    1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    0.9515    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    0.6742    1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    2.1394   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    2.4396   -1.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    1.8200    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013    2.2493    1.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -1.7979    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -1.8095   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -2.0621   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -3.3742   -2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -1.7853   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -3.0228   -0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -1.0741   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.1326   -2.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -0.9662   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113    1.5835   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.0383   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294    1.1595   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    1.3127    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612    3.1754    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385    3.6403   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231    3.8559    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    2.3722    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    2.5686    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -1.6014    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -0.1849    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -0.3183    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -1.7636    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.1193    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056   -0.0906   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -2.3398   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3445   -1.4234   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006   -2.8061    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    1.2605   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180    1.5455    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928    2.9861    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    3.2428   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    2.4448   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    1.4670    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -2.8252    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -2.5428   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.7986   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -1.4143   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -3.4799   -3.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247   -3.7666   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.7508   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -0.9771   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.2435   -3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.0115   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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  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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 29 33  1  0
 33  8  1  0
 23 14  1  0
 33 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
M  END


  Mrv0541 05061306142D          

 33 35  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    4.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    4.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  3  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22  5  1  0  0  0  0
 23  8  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30  6  1  0  0  0  0
 30 19  1  0  0  0  0
 31  7  1  0  0  0  0
 31 20  1  0  0  0  0
 32 12  1  0  0  0  0
 32 20  1  0  0  0  0
 33 14  1  0  0  0  0
 33 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031918

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3

> <INCHI_KEY>
HOCKGUMMVOPFFC-UHFFFAOYSA-N

> <FORMULA>
C21H34O12

> <MOLECULAR_WEIGHT>
478.4875

> <EXACT_MASS>
478.205026552

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.54656826506477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.7607181713333357

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.692963879359223

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.084749281221928

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523452752

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999994

> <JCHEM_REFRACTIVITY>
108.40179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031918
     RDKit          3D
Suspensolide F
 67 69  0  0  0  0  0  0  0  0999 V2000
    6.9978    1.0920   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    1.7786    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495    3.2071    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    1.9015    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    0.5964    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -0.4358    0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.4312    0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8100    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.9860    2.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.7143    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -1.1012    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -0.7957    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.0035    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.3485    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -0.1795   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -0.1935   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421   -1.5191   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7641   -1.8205    1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    0.9515    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    0.6742    1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    2.1394   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    2.4396   -1.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    1.8200    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013    2.2493    1.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -1.7979    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -1.8095   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -2.0621   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -3.3742   -2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -1.7853   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -3.0228   -0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -1.0741   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.1326   -2.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -0.9662   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113    1.5835   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.0383   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294    1.1595   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    1.3127    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612    3.1754    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385    3.6403   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231    3.8559    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    2.3722    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    2.5686    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -1.6014    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -0.1849    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -0.3183    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -1.7636    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.1193    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056   -0.0906   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -2.3398   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3445   -1.4234   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006   -2.8061    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    1.2605   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180    1.5455    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928    2.9861    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    3.2428   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    2.4448   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    1.4670    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -2.8252    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -2.5428   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.7986   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -1.4143   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -3.4799   -3.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247   -3.7666   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.7508   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -0.9771   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.2435   -3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.0115   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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  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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 29 33  1  0
 33  8  1  0
 23 14  1  0
 33 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.813   6.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.123   7.827   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.186   7.827   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.655   7.666   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.497   9.234   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.956   9.161   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337  -1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.655   9.206   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    9   14                                                       
CONECT    4   11   13                                                       
CONECT    5   12   22                                                       
CONECT    6   10   30                                                       
CONECT    7   10   31                                                       
CONECT    8   21   23                                                       
CONECT    9    1    2    3                                                  
CONECT   10    6    7   11                                                  
CONECT   11    4   10   15                                                  
CONECT   12    5   16   32                                                  
CONECT   13    4   21   24                                                  
CONECT   14    3   25   33                                                  
CONECT   15   11   19   21                                                  
CONECT   16   12   17   26                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   20   28                                                  
CONECT   19   15   30   33                                                  
CONECT   20   18   31   32                                                  
CONECT   21    8   13   15   29                                             
CONECT   22    5                                                            
CONECT   23    8                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   21                                                            
CONECT   30    6   19                                                       
CONECT   31    7   20                                                       
CONECT   32   12   20                                                       
CONECT   33   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0031918
HETATM    1  C1  UNL     1       6.998   1.092  -0.338  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.487   1.779   0.889  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.050   3.207   0.877  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.003   1.901   0.939  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.305   0.596   0.912  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.035  -0.436   0.850  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.953   0.431   0.949  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.273  -0.810   0.924  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.616  -0.986   2.178  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.256  -0.714   2.254  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.541  -1.101   1.263  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.985  -0.796   1.377  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.370   0.003   0.313  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.694   0.348   0.319  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.332  -0.179  -0.785  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.705  -0.194  -0.698  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.242  -1.519  -0.186  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.764  -1.821   1.080  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.268   0.951   0.102  1.00  0.00           C  
HETATM   20  O7  UNL     1      -6.345   0.674   1.453  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.365   2.139  -0.096  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.267   2.440  -1.461  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.964   1.820   0.384  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.901   2.249   1.729  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.110  -1.798   0.159  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.592  -1.810  -1.150  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.564  -2.062  -2.132  1.00  0.00           C  
HETATM   28  O10 UNL     1       0.458  -3.374  -2.552  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.840  -1.785  -1.363  1.00  0.00           C  
HETATM   30  O11 UNL     1       2.338  -3.023  -0.935  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.864  -1.074  -2.211  1.00  0.00           C  
HETATM   32  O12 UNL     1       2.321   0.133  -2.603  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.350  -0.966  -0.217  1.00  0.00           C  
HETATM   34  H1  UNL     1       7.911   1.584  -0.764  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.299   0.038  -0.129  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.229   1.160  -1.127  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.894   1.313   1.806  1.00  0.00           H  
HETATM   38  H5  UNL     1       8.161   3.175   1.064  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.938   3.640  -0.139  1.00  0.00           H  
HETATM   40  H7  UNL     1       6.523   3.856   1.590  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.744   2.372   1.924  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.649   2.569   0.143  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.055  -1.601   0.868  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.168  -0.185   3.121  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.176  -0.318   2.334  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.514  -1.764   1.242  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.160  -0.119   1.217  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.106  -0.091  -1.741  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.997  -2.340  -0.864  1.00  0.00           H  
HETATM   50  H17 UNL     1      -7.345  -1.423  -0.101  1.00  0.00           H  
HETATM   51  H18 UNL     1      -5.801  -2.806   1.229  1.00  0.00           H  
HETATM   52  H19 UNL     1      -7.284   1.261  -0.235  1.00  0.00           H  
HETATM   53  H20 UNL     1      -6.418   1.545   1.928  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.793   2.986   0.475  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.751   3.243  -1.634  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.275   2.445  -0.179  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.906   1.467   2.343  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.446  -2.825   0.412  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.393  -2.543  -1.260  1.00  0.00           H  
HETATM   60  H27 UNL     1      -0.994  -0.799  -1.379  1.00  0.00           H  
HETATM   61  H28 UNL     1       0.467  -1.414  -3.022  1.00  0.00           H  
HETATM   62  H29 UNL     1       0.879  -3.480  -3.430  1.00  0.00           H  
HETATM   63  H30 UNL     1       2.025  -3.767  -1.508  1.00  0.00           H  
HETATM   64  H31 UNL     1       3.099  -1.751  -3.065  1.00  0.00           H  
HETATM   65  H32 UNL     1       3.780  -0.977  -1.616  1.00  0.00           H  
HETATM   66  H33 UNL     1       2.535   0.243  -3.577  1.00  0.00           H  
HETATM   67  H34 UNL     1       0.957  -0.012  -0.627  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   33   43
CONECT    9   10
CONECT   10   11   11   44
CONECT   11   12   25
CONECT   12   13   45   46
CONECT   13   14
CONECT   14   15   23   47
CONECT   15   16
CONECT   16   17   19   48
CONECT   17   18   49   50
CONECT   18   51
CONECT   19   20   21   52
CONECT   20   53
CONECT   21   22   23   54
CONECT   22   55
CONECT   23   24   56
CONECT   24   57
CONECT   25   26   33   58
CONECT   26   27   59   60
CONECT   27   28   29   61
CONECT   28   62
CONECT   29   30   31   33
CONECT   30   63
CONECT   31   32   64   65
CONECT   32   66
CONECT   33   67
END

HMDB0031918
     RDKit          3D
Suspensolide F
 67 69  0  0  0  0  0  0  0  0999 V2000
    6.9978    1.0920   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    1.7786    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495    3.2071    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    1.9015    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    0.5964    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -0.4358    0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528    0.4312    0.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8100    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.9860    2.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.7143    2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415   -1.1012    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -0.7957    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.0035    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    0.3485    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317   -0.1795   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -0.1935   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421   -1.5191   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7641   -1.8205    1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    0.9515    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3449    0.6742    1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    2.1394   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    2.4396   -1.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    1.8200    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013    2.2493    1.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -1.7979    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -1.8095   -1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637   -2.0621   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4582   -3.3742   -2.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395   -1.7853   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -3.0228   -0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -1.0741   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.1326   -2.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -0.9662   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113    1.5835   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.0383   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294    1.1595   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944    1.3127    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612    3.1754    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385    3.6403   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231    3.8559    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7441    2.3722    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    2.5686    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -1.6014    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -0.1849    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -0.3183    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -1.7636    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.1193    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056   -0.0906   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -2.3398   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3445   -1.4234   -0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006   -2.8061    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    1.2605   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4180    1.5455    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928    2.9861    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    3.2428   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    2.4448   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    1.4670    2.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -2.8252    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -2.5428   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.7986   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -1.4143   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -3.4799   -3.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247   -3.7666   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -1.7508   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -0.9771   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.2435   -3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.0115   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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  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
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 29 33  1  0
 33  8  1  0
 23 14  1  0
 33 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Kanokoside b	HMDB
6,7-Dihydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid	HMDB

Chemical Formula

C₂₁H₃₄O₁₂

Average Molecular Weight

478.4875

Monoisotopic Molecular Weight

478.205026552

IUPAC Name

6,7-dihydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

Traditional Name

6,7-dihydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

CAS Registry Number

64703-86-2

SMILES

CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12

InChI Identifier

InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3

InChI Key

HOCKGUMMVOPFFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031918)

Cellular substructure

Extracellular (HMDB: HMDB0031918)
Cytoplasm (HMDB: HMDB0031918)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031918)

Source

Endogenous

Endogenous (HMDB: HMDB0031918)

Animal

Animal (HMDB: HMDB0031918)

Exogenous

Food

Food (HMDB: HMDB0031918)

Beverage

Beverages (FooDB: FOOD00870)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031918)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031918)

Cellular process

Cell signaling (HMDB: HMDB0031918)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031918)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031918)

Nutrient

Nutrient (HMDB: HMDB0031918)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	110 - 111 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.1 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.8	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.4 m³·mol⁻¹	ChemAxon
Polarizability	47.55 Å³	ChemAxon
Number of Rings	3	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]+	209.865	31661259
DarkChem	[M-H]-	200.939	31661259
DeepCCS	[M-2H]-	244.223	30932474
DeepCCS	[M+Na]+	219.451	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.7	32859911
AllCCS	[M+NH4]+	210.0	32859911
AllCCS	[M+Na]+	210.4	32859911
AllCCS	[M-H]-	207.3	32859911
AllCCS	[M+Na-2H]-	208.2	32859911
AllCCS	[M+HCOO]-	209.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Suspensolide F	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12	3265.9	Standard polar	33892256
Suspensolide F	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12	3575.1	Standard non polar	33892256
Suspensolide F	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12	3776.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Suspensolide F,1TMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12	3654.2	Semi standard non polar	33892256
Suspensolide F,1TMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2CC(O)C(O)(CO)C12	3656.1	Semi standard non polar	33892256
Suspensolide F,1TMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2CC(O)C(O)(CO)C12	3624.4	Semi standard non polar	33892256
Suspensolide F,1TMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2CC(O)C(O)(CO)C12	3648.4	Semi standard non polar	33892256
Suspensolide F,1TMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3660.4	Semi standard non polar	33892256
Suspensolide F,1TMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3661.0	Semi standard non polar	33892256
Suspensolide F,1TMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3618.1	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2CC(O)C(O)(CO)C12	3583.4	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3572.0	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3523.1	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(O)(CO)C12	3570.4	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3505.3	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3528.6	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3483.0	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #16	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3548.8	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #17	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3570.1	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #18	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3524.0	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #19	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3560.9	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2CC(O)C(O)(CO)C12	3543.6	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #20	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3514.7	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #21	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3543.7	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2CC(O)C(O)(CO)C12	3578.1	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3552.3	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3564.4	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3521.8	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O)C(O)(CO)C12	3562.4	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O)C(O)(CO)C12	3564.8	Semi standard non polar	33892256
Suspensolide F,2TMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3554.4	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O)C(O)(CO)C12	3492.2	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3457.0	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3488.0	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3439.9	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3442.0	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3397.5	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3439.9	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #16	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(O)(CO)C12	3509.8	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #17	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3422.8	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #18	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3460.2	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #19	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3412.0	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O)C(O)(CO)C12	3517.0	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #20	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3441.9	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #21	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3480.2	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #22	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3429.2	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #23	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3455.0	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #24	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3412.2	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #25	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3450.8	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #26	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3434.3	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #27	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3470.4	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #28	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3424.1	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #29	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3420.3	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3458.7	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #30	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3368.2	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #31	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3408.6	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #32	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3454.5	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #33	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3417.1	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #34	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3452.6	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #35	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3434.7	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3485.9	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3437.8	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(O)(CO)C12	3499.9	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3402.9	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3444.3	Semi standard non polar	33892256
Suspensolide F,3TMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3392.6	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(O)(CO)C12	3506.9	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3389.2	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3366.8	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3408.1	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3352.0	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3337.2	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3281.0	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #16	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3339.2	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #17	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3387.0	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #18	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3335.3	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #19	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3389.5	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3352.9	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #20	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3349.4	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #21	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3359.0	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #22	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3406.7	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #23	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3342.2	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #24	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3332.4	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #25	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3273.3	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #26	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3335.9	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #27	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3365.7	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #28	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3308.6	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #29	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3367.2	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3397.3	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #30	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3349.7	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #31	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3348.3	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #32	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3287.3	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #33	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3351.3	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #34	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3306.6	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #35	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3351.9	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3341.7	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3419.6	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3452.4	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3396.0	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3388.1	Semi standard non polar	33892256
Suspensolide F,4TMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3334.3	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO)C12	3350.9	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3307.5	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3297.0	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3247.0	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3304.1	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3268.3	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3299.7	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #16	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3253.4	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #17	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3195.6	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #18	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3270.4	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #19	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3241.2	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C)C12	3399.6	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #20	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3261.2	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #21	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3243.2	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C)C12	3330.9	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3285.8	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3239.6	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3296.6	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C12	3348.8	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O[Si](C)(C)C)C(O)(CO[Si](C)(C)C)C12	3289.3	Semi standard non polar	33892256
Suspensolide F,5TMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2CC(O)C(CO[Si](C)(C)C)(O[Si](C)(C)C)C12	3350.6	Semi standard non polar	33892256
Suspensolide F,1TBDMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12	3879.4	Semi standard non polar	33892256
Suspensolide F,1TBDMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O)C(O)(CO)C12	3901.9	Semi standard non polar	33892256
Suspensolide F,1TBDMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(O)(CO)C12	3874.0	Semi standard non polar	33892256
Suspensolide F,1TBDMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO)C12	3885.7	Semi standard non polar	33892256
Suspensolide F,1TBDMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	3886.7	Semi standard non polar	33892256
Suspensolide F,1TBDMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	3905.2	Semi standard non polar	33892256
Suspensolide F,1TBDMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	3849.6	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O)C(O)(CO)C12	4007.8	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4017.4	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	3953.9	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO)C12	4006.1	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	3954.2	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	3988.3	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	3918.8	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #16	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	3978.2	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #17	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4005.7	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #18	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	3937.3	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #19	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4016.2	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(O)(CO)C12	3986.0	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #20	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C12	3958.7	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #21	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	3991.0	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO)C12	3998.7	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	3974.6	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	3990.0	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	3944.7	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(O)(CO)C12	3996.3	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO)C12	4001.4	Semi standard non polar	33892256
Suspensolide F,2TBDMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	3998.0	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #1	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(O)(CO)C12	4114.6	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #10	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	4080.5	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #11	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4121.6	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #12	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	4067.7	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #13	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4093.1	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #14	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C12	4050.4	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #15	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2CC(O)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	4092.7	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #16	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO)C12	4097.6	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #17	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	4053.9	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #18	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4115.5	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #19	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	4032.8	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #2	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO)C12	4130.4	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #20	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	4061.0	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #21	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4120.0	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #22	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	4043.0	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #23	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4113.8	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #24	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C12	4061.0	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #25	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	4103.6	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #26	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	4065.7	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #27	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4125.6	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #28	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	4045.6	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #29	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4097.6	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #3	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	4088.4	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #30	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C12	4044.7	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #31	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	4083.0	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #32	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4101.0	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #33	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO[Si](C)(C)C(C)(C)C)C12	4044.8	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #34	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	4095.6	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #35	CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C12	4103.6	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #4	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4126.9	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #5	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	4073.2	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #6	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO)C12	4122.8	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #7	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C12	4068.8	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #8	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C12	4114.3	Semi standard non polar	33892256
Suspensolide F,3TBDMS,isomer #9	CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C12	4054.5	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 - Suspensolide F GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-2102900000-13f6ff003ce91e0ad515	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suspensolide F GC-MS (3 TMS) - 70eV, Positive	splash10-0m3a-2110009000-e8f6a18abcefa65777bd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suspensolide F GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 10V, Positive-QTOF	splash10-01tj-7253900000-f4c2d832cfa527368102	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 20V, Positive-QTOF	splash10-00kv-9242100000-b33cd64532b4251f4a13	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 40V, Positive-QTOF	splash10-052g-9352100000-1ab4c6a90f45cb03268a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 10V, Negative-QTOF	splash10-001i-9101400000-e33f8a9bd1461490453e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 20V, Negative-QTOF	splash10-06uu-9626300000-51dedf9a39dbb11ea5a7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 40V, Negative-QTOF	splash10-001l-9310000000-64b7fa2a365aff1637f2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 10V, Positive-QTOF	splash10-017i-0096200000-5a0b0a865f7da8c9f48a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 20V, Positive-QTOF	splash10-014j-1394200000-526a89eda139300c3ca7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 40V, Positive-QTOF	splash10-0a4l-9113000000-3c627c9903c6ab300f4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 10V, Negative-QTOF	splash10-004i-0005900000-d76291d8d3a50e62c2fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 20V, Negative-QTOF	splash10-03di-5009200000-ec4a64dbd336c81d03f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suspensolide F 40V, Negative-QTOF	splash10-052g-9061100000-4b7234136a5af3bae40b	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

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

FDB008606

KNApSAcK ID

C00010698

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

14466263

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Suspensolide F (HMDB0031918)

MOL for HMDB0031918 (Suspensolide F)

3D MOL for HMDB0031918 (Suspensolide F)

3D SDF for HMDB0031918 (Suspensolide F)

3D-SDF for HMDB0031918 (Suspensolide F)

PDB for HMDB0031918 (Suspensolide F)

3D PDB for HMDB0031918 (Suspensolide F)

SMILES for HMDB0031918 (Suspensolide F)

INCHI for HMDB0031918 (Suspensolide F)

Structure for HMDB0031918 (Suspensolide F)

3D Structure for HMDB0031918 (Suspensolide F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra