Hmdb loader

Showing metabocard for Suspensolide F (HMDB0031918)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:30 UTC
Update Date2022-03-07 02:53:10 UTC
HMDB IDHMDB0031918
Secondary Accession Numbers
  • HMDB31918
Metabolite Identification
Common NameSuspensolide F
DescriptionSuspensolide 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
Data?1563862191
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031918 (Suspensolide F)


  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
Download

3D MOL for HMDB0031918 (Suspensolide F)

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
Download

3D SDF for HMDB0031918 (Suspensolide F)


  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

$$$$
Download

3D-SDF for HMDB0031918 (Suspensolide F)

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
Download

PDB for HMDB0031918 (Suspensolide F)

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
Download

3D PDB for HMDB0031918 (Suspensolide F)

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
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SMILES for HMDB0031918 (Suspensolide F)

CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12
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INCHI for HMDB0031918 (Suspensolide F)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Kanokoside bHMDB
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 acidHMDB
Chemical FormulaC21H34O12
Average Molecular Weight478.4875
Monoisotopic Molecular Weight478.205026552
IUPAC Name6,7-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 Name6,7-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 Number64703-86-2
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 KeyHOCKGUMMVOPFFC-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene 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 FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point110 - 111 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility15.1 g/LALOGPS
logP-1.5ALOGPS
logP-2.8ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)12.08ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area195.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity108.4 m³·mol⁻¹ChemAxon
Polarizability47.55 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+209.86531661259
DarkChem[M-H]-200.93931661259
DeepCCS[M-2H]-244.22330932474
DeepCCS[M+Na]+219.45130932474
AllCCS[M+H]+208.432859911
AllCCS[M+H-H2O]+206.732859911
AllCCS[M+NH4]+210.032859911
AllCCS[M+Na]+210.432859911
AllCCS[M-H]-207.332859911
AllCCS[M+Na-2H]-208.232859911
AllCCS[M+HCOO]-209.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.72 minutes32390414
Predicted by Siyang on May 30, 202210.4028 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.12 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid268.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1390.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid191.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid86.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid311.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid362.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)381.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid671.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid199.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid982.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid214.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid233.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate391.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA298.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water265.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Suspensolide FCC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C123265.9Standard polar33892256
Suspensolide FCC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C123575.1Standard non polar33892256
Suspensolide FCC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C123776.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Suspensolide F,1TMS,isomer #1CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C2CC(O)C(O)(CO)C123654.2Semi standard non polar33892256
Suspensolide F,1TMS,isomer #2CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2CC(O)C(O)(CO)C123656.1Semi standard non polar33892256
Suspensolide F,1TMS,isomer #3CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2CC(O)C(O)(CO)C123624.4Semi standard non polar33892256
Suspensolide F,1TMS,isomer #4CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2CC(O)C(O)(CO)C123648.4Semi standard non polar33892256
Suspensolide F,1TMS,isomer #5CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O[Si](C)(C)C)C(O)(CO)C123660.4Semi standard non polar33892256
Suspensolide F,1TMS,isomer #6CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(CO)(O[Si](C)(C)C)C123661.0Semi standard non polar33892256
Suspensolide F,1TMS,isomer #7CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO[Si](C)(C)C)C123618.1Semi standard non polar33892256
Suspensolide F,2TMS,isomer #1CC(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)C123583.4Semi standard non polar33892256
Suspensolide F,2TMS,isomer #10CC(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)C123572.0Semi standard non polar33892256
Suspensolide F,2TMS,isomer #11CC(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)C123523.1Semi standard non polar33892256
Suspensolide F,2TMS,isomer #12CC(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)C123570.4Semi standard non polar33892256
Suspensolide F,2TMS,isomer #13CC(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)C123505.3Semi standard non polar33892256
Suspensolide F,2TMS,isomer #14CC(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)C123528.6Semi standard non polar33892256
Suspensolide F,2TMS,isomer #15CC(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)C123483.0Semi standard non polar33892256
Suspensolide F,2TMS,isomer #16CC(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)C123548.8Semi standard non polar33892256
Suspensolide F,2TMS,isomer #17CC(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)C123570.1Semi standard non polar33892256
Suspensolide F,2TMS,isomer #18CC(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)C123524.0Semi standard non polar33892256
Suspensolide F,2TMS,isomer #19CC(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)C123560.9Semi standard non polar33892256
Suspensolide F,2TMS,isomer #2CC(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)C123543.6Semi standard non polar33892256
Suspensolide F,2TMS,isomer #20CC(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)C123514.7Semi standard non polar33892256
Suspensolide F,2TMS,isomer #21CC(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)C123543.7Semi standard non polar33892256
Suspensolide F,2TMS,isomer #3CC(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)C123578.1Semi standard non polar33892256
Suspensolide F,2TMS,isomer #4CC(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)C123552.3Semi standard non polar33892256
Suspensolide F,2TMS,isomer #5CC(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)C123564.4Semi standard non polar33892256
Suspensolide F,2TMS,isomer #6CC(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)C123521.8Semi standard non polar33892256
Suspensolide F,2TMS,isomer #7CC(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)C123562.4Semi standard non polar33892256
Suspensolide F,2TMS,isomer #8CC(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)C123564.8Semi standard non polar33892256
Suspensolide F,2TMS,isomer #9CC(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)C123554.4Semi standard non polar33892256
Suspensolide F,3TMS,isomer #1CC(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)C123492.2Semi standard non polar33892256
Suspensolide F,3TMS,isomer #10CC(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)C123457.0Semi standard non polar33892256
Suspensolide F,3TMS,isomer #11CC(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)C123488.0Semi standard non polar33892256
Suspensolide F,3TMS,isomer #12CC(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)C123439.9Semi standard non polar33892256
Suspensolide F,3TMS,isomer #13CC(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)C123442.0Semi standard non polar33892256
Suspensolide F,3TMS,isomer #14CC(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)C123397.5Semi standard non polar33892256
Suspensolide F,3TMS,isomer #15CC(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)C123439.9Semi standard non polar33892256
Suspensolide F,3TMS,isomer #16CC(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)C123509.8Semi standard non polar33892256
Suspensolide F,3TMS,isomer #17CC(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)C123422.8Semi standard non polar33892256
Suspensolide F,3TMS,isomer #18CC(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)C123460.2Semi standard non polar33892256
Suspensolide F,3TMS,isomer #19CC(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)C123412.0Semi standard non polar33892256
Suspensolide F,3TMS,isomer #2CC(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)C123517.0Semi standard non polar33892256
Suspensolide F,3TMS,isomer #20CC(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)C123441.9Semi standard non polar33892256
Suspensolide F,3TMS,isomer #21CC(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)C123480.2Semi standard non polar33892256
Suspensolide F,3TMS,isomer #22CC(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)C123429.2Semi standard non polar33892256
Suspensolide F,3TMS,isomer #23CC(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)C123455.0Semi standard non polar33892256
Suspensolide F,3TMS,isomer #24CC(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)C123412.2Semi standard non polar33892256
Suspensolide F,3TMS,isomer #25CC(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)C123450.8Semi standard non polar33892256
Suspensolide F,3TMS,isomer #26CC(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)C123434.3Semi standard non polar33892256
Suspensolide F,3TMS,isomer #27CC(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)C123470.4Semi standard non polar33892256
Suspensolide F,3TMS,isomer #28CC(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)C123424.1Semi standard non polar33892256
Suspensolide F,3TMS,isomer #29CC(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)C123420.3Semi standard non polar33892256
Suspensolide F,3TMS,isomer #3CC(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)C123458.7Semi standard non polar33892256
Suspensolide F,3TMS,isomer #30CC(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)C123368.2Semi standard non polar33892256
Suspensolide F,3TMS,isomer #31CC(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)C123408.6Semi standard non polar33892256
Suspensolide F,3TMS,isomer #32CC(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)C123454.5Semi standard non polar33892256
Suspensolide F,3TMS,isomer #33CC(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)C123417.1Semi standard non polar33892256
Suspensolide F,3TMS,isomer #34CC(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)C123452.6Semi standard non polar33892256
Suspensolide F,3TMS,isomer #35CC(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)C123434.7Semi standard non polar33892256
Suspensolide F,3TMS,isomer #4CC(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)C123485.9Semi standard non polar33892256
Suspensolide F,3TMS,isomer #5CC(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)C123437.8Semi standard non polar33892256
Suspensolide F,3TMS,isomer #6CC(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)C123499.9Semi standard non polar33892256
Suspensolide F,3TMS,isomer #7CC(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)C123402.9Semi standard non polar33892256
Suspensolide F,3TMS,isomer #8CC(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)C123444.3Semi standard non polar33892256
Suspensolide F,3TMS,isomer #9CC(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)C123392.6Semi standard non polar33892256
Suspensolide F,4TMS,isomer #1CC(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)C123506.9Semi standard non polar33892256
Suspensolide F,4TMS,isomer #10CC(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)C123389.2Semi standard non polar33892256
Suspensolide F,4TMS,isomer #11CC(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)C123366.8Semi standard non polar33892256
Suspensolide F,4TMS,isomer #12CC(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)C123408.1Semi standard non polar33892256
Suspensolide F,4TMS,isomer #13CC(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)C123352.0Semi standard non polar33892256
Suspensolide F,4TMS,isomer #14CC(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)C123337.2Semi standard non polar33892256
Suspensolide F,4TMS,isomer #15CC(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)C123281.0Semi standard non polar33892256
Suspensolide F,4TMS,isomer #16CC(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)C123339.2Semi standard non polar33892256
Suspensolide F,4TMS,isomer #17CC(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)C123387.0Semi standard non polar33892256
Suspensolide F,4TMS,isomer #18CC(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)C123335.3Semi standard non polar33892256
Suspensolide F,4TMS,isomer #19CC(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)C123389.5Semi standard non polar33892256
Suspensolide F,4TMS,isomer #2CC(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)C123352.9Semi standard non polar33892256
Suspensolide F,4TMS,isomer #20CC(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)C123349.4Semi standard non polar33892256
Suspensolide F,4TMS,isomer #21CC(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)C123359.0Semi standard non polar33892256
Suspensolide F,4TMS,isomer #22CC(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)C123406.7Semi standard non polar33892256
Suspensolide F,4TMS,isomer #23CC(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)C123342.2Semi standard non polar33892256
Suspensolide F,4TMS,isomer #24CC(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)C123332.4Semi standard non polar33892256
Suspensolide F,4TMS,isomer #25CC(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)C123273.3Semi standard non polar33892256
Suspensolide F,4TMS,isomer #26CC(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)C123335.9Semi standard non polar33892256
Suspensolide F,4TMS,isomer #27CC(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)C123365.7Semi standard non polar33892256
Suspensolide F,4TMS,isomer #28CC(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)C123308.6Semi standard non polar33892256
Suspensolide F,4TMS,isomer #29CC(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)C123367.2Semi standard non polar33892256
Suspensolide F,4TMS,isomer #3CC(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)C123397.3Semi standard non polar33892256
Suspensolide F,4TMS,isomer #30CC(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)C123349.7Semi standard non polar33892256
Suspensolide F,4TMS,isomer #31CC(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)C123348.3Semi standard non polar33892256
Suspensolide F,4TMS,isomer #32CC(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)C123287.3Semi standard non polar33892256
Suspensolide F,4TMS,isomer #33CC(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)C123351.3Semi standard non polar33892256
Suspensolide F,4TMS,isomer #34CC(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)C123306.6Semi standard non polar33892256
Suspensolide F,4TMS,isomer #35CC(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)C123351.9Semi standard non polar33892256
Suspensolide F,4TMS,isomer #4CC(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)C123341.7Semi standard non polar33892256
Suspensolide F,4TMS,isomer #5CC(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)C123419.6Semi standard non polar33892256
Suspensolide F,4TMS,isomer #6CC(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)C123452.4Semi standard non polar33892256
Suspensolide F,4TMS,isomer #7CC(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)C123396.0Semi standard non polar33892256
Suspensolide F,4TMS,isomer #8CC(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)C123388.1Semi standard non polar33892256
Suspensolide F,4TMS,isomer #9CC(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)C123334.3Semi standard non polar33892256
Suspensolide F,5TMS,isomer #1CC(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)C123350.9Semi standard non polar33892256
Suspensolide F,5TMS,isomer #10CC(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)C123307.5Semi standard non polar33892256
Suspensolide F,5TMS,isomer #11CC(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)C123297.0Semi standard non polar33892256
Suspensolide F,5TMS,isomer #12CC(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)C123247.0Semi standard non polar33892256
Suspensolide F,5TMS,isomer #13CC(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)C123304.1Semi standard non polar33892256
Suspensolide F,5TMS,isomer #14CC(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)C123268.3Semi standard non polar33892256
Suspensolide F,5TMS,isomer #15CC(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)C123299.7Semi standard non polar33892256
Suspensolide F,5TMS,isomer #16CC(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)C123253.4Semi standard non polar33892256
Suspensolide F,5TMS,isomer #17CC(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)C123195.6Semi standard non polar33892256
Suspensolide F,5TMS,isomer #18CC(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)C123270.4Semi standard non polar33892256
Suspensolide F,5TMS,isomer #19CC(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)C123241.2Semi standard non polar33892256
Suspensolide F,5TMS,isomer #2CC(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)C123399.6Semi standard non polar33892256
Suspensolide F,5TMS,isomer #20CC(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)C123261.2Semi standard non polar33892256
Suspensolide F,5TMS,isomer #21CC(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)C123243.2Semi standard non polar33892256
Suspensolide F,5TMS,isomer #3CC(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)C123330.9Semi standard non polar33892256
Suspensolide F,5TMS,isomer #4CC(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)C123285.8Semi standard non polar33892256
Suspensolide F,5TMS,isomer #5CC(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)C123239.6Semi standard non polar33892256
Suspensolide F,5TMS,isomer #6CC(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)C123296.6Semi standard non polar33892256
Suspensolide F,5TMS,isomer #7CC(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)C123348.8Semi standard non polar33892256
Suspensolide F,5TMS,isomer #8CC(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)C123289.3Semi standard non polar33892256
Suspensolide F,5TMS,isomer #9CC(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)C123350.6Semi standard non polar33892256
Suspensolide F,1TBDMS,isomer #1CC(C)CC(=O)OC1OC=C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C2CC(O)C(O)(CO)C123879.4Semi standard non polar33892256
Suspensolide F,1TBDMS,isomer #2CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2CC(O)C(O)(CO)C123901.9Semi standard non polar33892256
Suspensolide F,1TBDMS,isomer #3CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2CC(O)C(O)(CO)C123874.0Semi standard non polar33892256
Suspensolide F,1TBDMS,isomer #4CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2CC(O)C(O)(CO)C123885.7Semi standard non polar33892256
Suspensolide F,1TBDMS,isomer #5CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C123886.7Semi standard non polar33892256
Suspensolide F,1TBDMS,isomer #6CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C123905.2Semi standard non polar33892256
Suspensolide F,1TBDMS,isomer #7CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO[Si](C)(C)C(C)(C)C)C123849.6Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #1CC(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)C124007.8Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #10CC(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)C124017.4Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #11CC(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)C123953.9Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #12CC(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)C124006.1Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #13CC(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)C123954.2Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #14CC(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)C123988.3Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #15CC(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)C123918.8Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #16CC(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)C123978.2Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #17CC(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)C124005.7Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #18CC(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)C123937.3Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #19CC(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)C124016.2Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #2CC(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)C123986.0Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #20CC(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)C123958.7Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #21CC(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)C123991.0Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #3CC(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)C123998.7Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #4CC(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)C123974.6Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #5CC(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)C123990.0Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #6CC(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)C123944.7Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #7CC(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)C123996.3Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #8CC(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)C124001.4Semi standard non polar33892256
Suspensolide F,2TBDMS,isomer #9CC(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)C123998.0Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #1CC(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)C124114.6Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #10CC(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)C124080.5Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #11CC(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)C124121.6Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #12CC(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)C124067.7Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #13CC(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)C124093.1Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #14CC(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)C124050.4Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #15CC(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)C124092.7Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #16CC(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)C124097.6Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #17CC(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)C124053.9Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #18CC(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)C124115.5Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #19CC(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)C124032.8Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #2CC(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)C124130.4Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #20CC(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)C124061.0Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #21CC(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)C124120.0Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #22CC(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)C124043.0Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #23CC(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)C124113.8Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #24CC(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)C124061.0Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #25CC(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)C124103.6Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #26CC(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)C124065.7Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #27CC(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)C124125.6Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #28CC(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)C124045.6Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #29CC(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)C124097.6Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #3CC(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)C124088.4Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #30CC(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)C124044.7Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #31CC(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)C124083.0Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #32CC(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)C124101.0Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #33CC(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)C124044.8Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #34CC(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)C124095.6Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #35CC(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)C124103.6Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #4CC(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)C124126.9Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #5CC(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)C124073.2Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #6CC(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)C124122.8Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #7CC(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)C124068.8Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #8CC(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)C124114.3Semi standard non polar33892256
Suspensolide F,3TBDMS,isomer #9CC(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)C124054.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Suspensolide F GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-2102900000-13f6ff003ce91e0ad5152017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Suspensolide F GC-MS (3 TMS) - 70eV, Positivesplash10-0m3a-2110009000-e8f6a18abcefa65777bd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Suspensolide F GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 10V, Positive-QTOFsplash10-01tj-7253900000-f4c2d832cfa5273681022015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 20V, Positive-QTOFsplash10-00kv-9242100000-b33cd64532b4251f4a132015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 40V, Positive-QTOFsplash10-052g-9352100000-1ab4c6a90f45cb03268a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 10V, Negative-QTOFsplash10-001i-9101400000-e33f8a9bd1461490453e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 20V, Negative-QTOFsplash10-06uu-9626300000-51dedf9a39dbb11ea5a72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 40V, Negative-QTOFsplash10-001l-9310000000-64b7fa2a365aff1637f22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 10V, Positive-QTOFsplash10-017i-0096200000-5a0b0a865f7da8c9f48a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 20V, Positive-QTOFsplash10-014j-1394200000-526a89eda139300c3ca72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 40V, Positive-QTOFsplash10-0a4l-9113000000-3c627c9903c6ab300f4a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 10V, Negative-QTOFsplash10-004i-0005900000-d76291d8d3a50e62c2fc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 20V, Negative-QTOFsplash10-03di-5009200000-ec4a64dbd336c81d03f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Suspensolide F 40V, Negative-QTOFsplash10-052g-9061100000-4b7234136a5af3bae40b2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008606
KNApSAcK IDC00010698
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14466263
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.