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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:48:07 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038482

Secondary Accession Numbers

HMDB38482

Metabolite Identification

Common Name

Neolinustatin

Description

Neolinustatin belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Neolinustatin is found, on average, in the highest concentration within flaxseeds (Linum usitatissimum). Neolinustatin has also been detected, but not quantified in, several different foods, such as common wheats (Triticum aestivum), bamboo shoots (Phyllostachys edulis), orange mints (Mentha aquatica), roman camomiles (Chamaemelum nobile), and cucurbita (Cucurbita). This could make neolinustatin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neolinustatin.

Structure

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

  Mrv0541 05061310292D          

 29 30  0  0  0  0            999 V2000
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -1.3184   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -6.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  3  0  0  0  0
 19  4  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 27  7  1  0  0  0  0
 27 15  1  0  0  0  0
 28  8  1  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
M  END

HMDB0038482
     RDKit          3D
Neolinustatin
 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.2878    0.6110   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.6954   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    0.2621    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981   -1.1415    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.1166    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447    1.7833    1.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.4365    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.2673    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.6953   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    0.1137   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    0.8986   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    0.4776   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.4077   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -0.9031   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.9888    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -2.3541    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -2.5071    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    0.0501    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    0.4509    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    1.2527   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    2.2907    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.0791   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    2.3021   -2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.0645    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    1.3322    1.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -0.5908    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    0.3842    2.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -1.1751    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -2.3986    0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083    1.1336   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -0.4425   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9414    1.0555   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    1.7017   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -0.0267   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -1.6768    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -1.0726    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811   -1.7360   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.8683   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.9215   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    0.9971   -2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    1.9920   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.8416    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -0.9864    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -2.3893   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -3.1705    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -3.4252    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -0.3923   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.8621    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    1.6744   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    2.6768    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.3893   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    2.4000   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.5427    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    2.0051    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.3970    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.9557    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963   -1.4632    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -2.5520   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  8  1  0
 22 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
M  END

  Mrv0541 05061310292D          

 29 30  0  0  0  0            999 V2000
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -1.3184   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    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
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376   -6.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  3  0  0  0  0
 19  4  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 27  7  1  0  0  0  0
 27 15  1  0  0  0  0
 28  8  1  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038482

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3

> <INCHI_KEY>
WOSYVGNDRYBQCQ-UHFFFAOYSA-N

> <FORMULA>
C17H29NO11

> <MOLECULAR_WEIGHT>
423.4123

> <EXACT_MASS>
423.174060775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.189566836226646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-3.0002636616666676

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.431830436062189

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909478656385417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
202.31999999999996

> <JCHEM_REFRACTIVITY>
91.88300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038482
     RDKit          3D
Neolinustatin
 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.2878    0.6110   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.6954   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    0.2621    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981   -1.1415    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.1166    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447    1.7833    1.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.4365    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.2673    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.6953   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    0.1137   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    0.8986   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    0.4776   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.4077   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -0.9031   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.9888    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -2.3541    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -2.5071    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    0.0501    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    0.4509    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    1.2527   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    2.2907    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.0791   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    2.3021   -2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.0645    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    1.3322    1.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -0.5908    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    0.3842    2.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -1.1751    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -2.3986    0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083    1.1336   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -0.4425   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9414    1.0555   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    1.7017   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -0.0267   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -1.6768    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -1.0726    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811   -1.7360   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.8683   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.9215   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    0.9971   -2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    1.9920   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.8416    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -0.9864    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -2.3893   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -3.1705    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -3.4252    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -0.3923   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.8621    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    1.6744   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    2.6768    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.3893   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    2.4000   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.5427    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    2.0051    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.3970    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.9557    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963   -1.4632    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -2.5520   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  8  1  0
 22 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
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 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.541 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.461 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.921 -11.550   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.164 -11.440   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   17                                                            
CONECT    3    1   17                                                       
CONECT    4    7   19                                                       
CONECT    5    8   26                                                       
CONECT    6   17   18                                                       
CONECT    7    4    9   27                                                  
CONECT    8    5   10   28                                                  
CONECT    9    7   11   20                                                  
CONECT   10    8   12   21                                                  
CONECT   11    9   13   22                                                  
CONECT   12   10   14   23                                                  
CONECT   13   11   15   24                                                  
CONECT   14   12   16   25                                                  
CONECT   15   13   26   27                                                  
CONECT   16   14   28   29                                                  
CONECT   17    2    3    6   29                                             
CONECT   18    6                                                            
CONECT   19    4                                                            
CONECT   20    9                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26    5   15                                                       
CONECT   27    7   15                                                       
CONECT   28    8   16                                                       
CONECT   29   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0038482
HETATM    1  C1  UNL     1      -6.288   0.611  -1.772  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.845   0.695  -1.258  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.874   0.262   0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.398  -1.141   0.238  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.858   1.117   0.875  1.00  0.00           C  
HETATM    6  N1  UNL     1      -6.645   1.783   1.409  1.00  0.00           N  
HETATM    7  O1  UNL     1      -3.669   0.437   0.836  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.618  -0.267   0.278  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.714   0.695  -0.211  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.422   0.114  -0.306  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.348   0.899  -1.319  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.547   0.478  -1.612  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.666   0.408  -0.946  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.163  -0.903  -0.772  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.079  -0.989   0.251  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.733  -2.354   0.156  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.673  -2.507   1.165  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.145   0.050   0.247  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.379   0.451   1.571  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.888   1.253  -0.573  1.00  0.00           C  
HETATM   21  O7  UNL     1       4.395   2.291   0.253  1.00  0.00           O  
HETATM   22  C14 UNL     1       3.866   1.079  -1.671  1.00  0.00           C  
HETATM   23  O8  UNL     1       3.509   2.302  -2.185  1.00  0.00           O  
HETATM   24  C15 UNL     1       0.216   0.065   1.030  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.527   1.332   1.535  1.00  0.00           O  
HETATM   26  C16 UNL     1      -0.793  -0.591   1.998  1.00  0.00           C  
HETATM   27  O10 UNL     1      -1.272   0.384   2.872  1.00  0.00           O  
HETATM   28  C17 UNL     1      -1.932  -1.175   1.255  1.00  0.00           C  
HETATM   29  O11 UNL     1      -1.641  -2.399   0.625  1.00  0.00           O  
HETATM   30  H1  UNL     1      -6.408   1.134  -2.733  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.556  -0.443  -1.880  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.941   1.055  -0.992  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.432   1.702  -1.386  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.274  -0.027  -1.876  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.210  -1.677   1.173  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.515  -1.073   0.135  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.081  -1.736  -0.668  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.920  -0.868  -0.602  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.499  -0.922  -0.710  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.281   0.997  -2.277  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.438   1.992  -0.949  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.633   0.842   0.059  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.503  -0.986   1.209  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.278  -2.389  -0.827  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.989  -3.170   0.137  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.631  -3.425   1.502  1.00  0.00           H  
HETATM   47  H18 UNL     1       6.128  -0.392  -0.093  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.264   0.862   1.598  1.00  0.00           H  
HETATM   49  H20 UNL     1       5.828   1.674  -1.014  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.098   2.677   0.814  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.290   0.389  -2.419  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.981   2.400  -3.071  1.00  0.00           H  
HETATM   53  H24 UNL     1       1.118  -0.543   1.026  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.123   2.005   1.225  1.00  0.00           H  
HETATM   55  H26 UNL     1      -0.288  -1.397   2.553  1.00  0.00           H  
HETATM   56  H27 UNL     1      -1.926   0.956   2.411  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.696  -1.463   2.034  1.00  0.00           H  
HETATM   58  H29 UNL     1      -2.193  -2.552  -0.172  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4    5    7
CONECT    4   35   36   37
CONECT    5    6    6    6
CONECT    7    8
CONECT    8    9   28   38
CONECT    9   10
CONECT   10   11   24   39
CONECT   11   12   40   41
CONECT   12   13
CONECT   13   14   22   42
CONECT   14   15
CONECT   15   16   18   43
CONECT   16   17   44   45
CONECT   17   46
CONECT   18   19   20   47
CONECT   19   48
CONECT   20   21   22   49
CONECT   21   50
CONECT   22   23   51
CONECT   23   52
CONECT   24   25   26   53
CONECT   25   54
CONECT   26   27   28   55
CONECT   27   56
CONECT   28   29   57
CONECT   29   58
END

HMDB0038482
     RDKit          3D
Neolinustatin
 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.2878    0.6110   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.6954   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    0.2621    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3981   -1.1415    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    1.1166    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6447    1.7833    1.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.4365    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -0.2673    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.6953   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4216    0.1137   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    0.8986   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    0.4776   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.4077   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -0.9031   -0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.9888    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -2.3541    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -2.5071    1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    0.0501    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    0.4509    1.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    1.2527   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952    2.2907    0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.0791   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    2.3021   -2.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.0645    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5273    1.3322    1.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -0.5908    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    0.3842    2.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -1.1751    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -2.3986    0.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4083    1.1336   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -0.4425   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9414    1.0555   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    1.7017   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -0.0267   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -1.6768    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5146   -1.0726    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811   -1.7360   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.8683   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.9215   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    0.9971   -2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    1.9920   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    0.8416    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028   -0.9864    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -2.3893   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -3.1705    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308   -3.4252    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -0.3923   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.8621    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    1.6744   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    2.6768    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    0.3893   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    2.4000   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.5427    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    2.0051    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -1.3970    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.9557    2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963   -1.4632    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -2.5520   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  8  1  0
 22 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₉NO₁₁

Average Molecular Weight

423.4123

Monoisotopic Molecular Weight

423.174060775

IUPAC Name

2-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile

Traditional Name

2-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile

CAS Registry Number

72229-42-6

SMILES

CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N

InChI Identifier

InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3

InChI Key

WOSYVGNDRYBQCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
Disaccharide
O-glycosyl compound
Oxane
Secondary alcohol
Organoheterocyclic compound
Polyol
Acetal
Nitrile
Carbonitrile
Oxacycle
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038482)
Cytoplasm (HMDB: HMDB0038482)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038482)

Source

Exogenous

Exogenous (HMDB: HMDB0038482)

Food

Food (HMDB: HMDB0038482)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0038482)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038482)
Cyanogenic (HMDB: HMDB0038482)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 - 192 °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	75.9 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.88 m³·mol⁻¹	ChemAxon
Polarizability	41.19 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.661	31661259
DarkChem	[M-H]-	190.521	31661259
DeepCCS	[M+H]+	193.838	30932474
DeepCCS	[M-H]-	191.282	30932474
DeepCCS	[M-2H]-	225.896	30932474
DeepCCS	[M+Na]+	201.9	30932474
AllCCS	[M+H]+	198.4	32859911
AllCCS	[M+H-H2O]+	196.1	32859911
AllCCS	[M+NH4]+	200.4	32859911
AllCCS	[M+Na]+	201.0	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	197.0	32859911
AllCCS	[M+HCOO]-	197.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neolinustatin	CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N	2771.7	Standard polar	33892256
Neolinustatin	CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N	3458.1	Standard non polar	33892256
Neolinustatin	CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N	3393.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neolinustatin,1TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	3299.1	Semi standard non polar	33892256
Neolinustatin,1TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3289.7	Semi standard non polar	33892256
Neolinustatin,1TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3256.5	Semi standard non polar	33892256
Neolinustatin,1TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3286.4	Semi standard non polar	33892256
Neolinustatin,1TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3296.9	Semi standard non polar	33892256
Neolinustatin,1TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3264.6	Semi standard non polar	33892256
Neolinustatin,1TMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3294.5	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	3284.0	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3254.2	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3289.4	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3263.7	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3256.0	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3232.9	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3256.0	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #16	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3287.8	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #17	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3252.2	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #18	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3293.5	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #19	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3251.5	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3232.4	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #20	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3270.5	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #21	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3259.4	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3285.4	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3274.2	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3229.1	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3272.9	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3262.3	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3263.2	Semi standard non polar	33892256
Neolinustatin,2TMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3285.9	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	3179.8	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3188.4	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3165.4	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3189.3	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3147.8	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3159.0	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3157.4	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #16	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3208.4	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #17	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3198.6	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #18	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3166.5	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #19	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3203.3	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	3187.6	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #20	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3201.6	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #21	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3176.4	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #22	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3206.5	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #23	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3188.7	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #24	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3200.0	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #25	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3198.3	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #26	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3203.0	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #27	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3175.3	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #28	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3208.2	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #29	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3157.3	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	3187.0	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #30	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3172.3	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #31	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3165.1	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #32	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3187.4	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #33	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3199.1	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #34	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3196.6	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #35	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3206.8	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	3161.5	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	3186.7	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3184.6	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3153.7	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3138.4	Semi standard non polar	33892256
Neolinustatin,3TMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3150.9	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	3158.8	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3101.3	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3114.2	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3086.2	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3108.7	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3058.1	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3062.2	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #16	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3060.3	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #17	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3096.6	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #18	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3107.3	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #19	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3101.1	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	3109.7	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #20	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3096.0	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #21	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3141.2	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #22	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3100.9	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #23	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3144.1	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #24	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3082.9	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #25	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3089.4	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #26	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3089.3	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #27	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3098.9	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #28	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3108.9	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #29	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3108.7	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	3082.2	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #30	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3137.0	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #31	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3086.7	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #32	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3096.1	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #33	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3095.7	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #34	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3086.6	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #35	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3136.2	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	3102.4	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3131.2	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3097.8	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3125.9	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3097.6	Semi standard non polar	33892256
Neolinustatin,4TMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3107.1	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3075.6	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3037.3	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3001.1	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3003.2	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3003.2	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3000.8	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3031.2	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #16	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3002.5	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #17	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3011.3	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #18	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3012.9	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #19	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3008.3	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3049.4	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #20	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3028.2	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #21	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3009.6	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3063.6	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2997.3	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3001.8	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3001.6	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3027.3	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3040.6	Semi standard non polar	33892256
Neolinustatin,5TMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3031.9	Semi standard non polar	33892256
Neolinustatin,6TMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2993.8	Semi standard non polar	33892256
Neolinustatin,6TMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2996.5	Semi standard non polar	33892256
Neolinustatin,6TMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2999.7	Semi standard non polar	33892256
Neolinustatin,6TMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2977.5	Semi standard non polar	33892256
Neolinustatin,6TMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2995.7	Semi standard non polar	33892256
Neolinustatin,6TMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2980.2	Semi standard non polar	33892256
Neolinustatin,6TMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2984.7	Semi standard non polar	33892256
Neolinustatin,1TBDMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O	3511.0	Semi standard non polar	33892256
Neolinustatin,1TBDMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3528.0	Semi standard non polar	33892256
Neolinustatin,1TBDMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3505.3	Semi standard non polar	33892256
Neolinustatin,1TBDMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3519.4	Semi standard non polar	33892256
Neolinustatin,1TBDMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3520.7	Semi standard non polar	33892256
Neolinustatin,1TBDMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3507.9	Semi standard non polar	33892256
Neolinustatin,1TBDMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3520.1	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #1	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	3651.5	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3660.8	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3661.8	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3661.5	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3649.5	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3647.6	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3644.8	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #16	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3650.4	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #17	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3645.8	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #18	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3648.1	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #19	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3651.8	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #2	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3631.0	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #20	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3659.8	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #21	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3664.1	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3642.2	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3635.8	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3624.9	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #6	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3633.4	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	3654.4	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3650.4	Semi standard non polar	33892256
Neolinustatin,2TBDMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3666.0	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #1	CCC(C)(C#N)OC1OC(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)C(O)C(O)C1O	3748.2	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3748.7	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #11	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3748.0	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #12	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3734.6	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #13	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3721.7	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3711.3	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3723.0	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #16	CCC(C)(C#N)OC1OC(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)C(O)C(O)C1O	3771.8	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #17	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3769.4	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #18	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3772.6	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #19	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3763.3	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #2	CCC(C)(C#N)OC1OC(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)C(O)C(O)C1O	3743.3	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #20	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3759.8	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #21	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3761.9	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #22	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3753.8	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #23	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3770.6	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #24	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3763.1	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #25	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3778.2	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #26	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3781.1	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #27	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3782.7	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #28	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3776.7	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #29	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3761.7	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #3	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3756.0	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #30	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3752.9	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #31	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3765.0	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #32	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[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)C1O	3753.1	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #33	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3745.8	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #34	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3757.6	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #35	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3768.6	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #4	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3753.9	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #5	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3744.8	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #6	CCC(C)(C#N)OC1OC(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)C(O)C(O)C1O	3756.2	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #7	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3743.0	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3759.1	Semi standard non polar	33892256
Neolinustatin,3TBDMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3726.9	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #1	CCC(C)(C#N)OC1OC(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[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3859.6	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #10	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3823.9	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #11	CCC(C)(C#N)OC1OC(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)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3843.9	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #12	CCC(C)(C#N)OC1OC(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)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3868.3	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #13	CCC(C)(C#N)OC1OC(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)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3826.7	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #14	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3843.6	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #15	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3828.2	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #16	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3839.9	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #17	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[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)C1O	3818.1	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #18	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3809.2	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #19	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3817.0	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #2	CCC(C)(C#N)OC1OC(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)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3839.6	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #20	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3794.4	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #21	CCC(C)(C#N)OC1OC(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)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3852.9	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #22	CCC(C)(C#N)OC1OC(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)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3865.6	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #23	CCC(C)(C#N)OC1OC(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)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3839.4	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #24	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3849.6	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #25	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3836.7	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #26	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3850.9	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #27	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[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)C1O	3847.0	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #28	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3836.8	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #29	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3849.1	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #3	CCC(C)(C#N)OC1OC(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)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3862.9	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #30	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3862.1	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #31	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[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)C1O	3858.7	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #32	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3846.0	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #33	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3860.4	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #34	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3855.9	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #35	CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[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)C1O[Si](C)(C)C(C)(C)C	3848.3	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #4	CCC(C)(C#N)OC1OC(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)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3823.5	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #5	CCC(C)(C#N)OC1OC(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)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3849.3	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #6	CCC(C)(C#N)OC1OC(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)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3869.1	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #7	CCC(C)(C#N)OC1OC(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)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3834.0	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #8	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3823.5	Semi standard non polar	33892256
Neolinustatin,4TBDMS,isomer #9	CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3815.4	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 - Neolinustatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-5649400000-c9cfa48ce823aa8f25a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolinustatin GC-MS (3 TMS) - 70eV, Positive	splash10-00e9-5150139000-e6d3dc33e23b181ea9b8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolinustatin GC-MS (TBDMS_4_31) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolinustatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neolinustatin GC-MS ("Neolinustatin,4TBDMS,#31" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 10V, Positive-QTOF	splash10-0zgi-6921700000-f7467844ef757d579d62	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 20V, Positive-QTOF	splash10-0ue9-9710000000-324a9709af2f022b6e4f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 40V, Positive-QTOF	splash10-0f89-9700000000-b2f76afcb60030a8ad85	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 10V, Negative-QTOF	splash10-0231-9421500000-e137b3d6e4ee11a61577	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 20V, Negative-QTOF	splash10-0002-9300100000-46138695857e0d86b6bd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 40V, Negative-QTOF	splash10-0002-9100000000-9d89440459efbfc7dbe5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 10V, Negative-QTOF	splash10-00di-0003900000-17ecf9299d82aff008ce	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 20V, Negative-QTOF	splash10-0mbc-9447200000-6799fe334ed32cb5b75b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 40V, Negative-QTOF	splash10-0a4i-9000000000-99b8207765b85b23d475	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 10V, Positive-QTOF	splash10-00e9-5033900000-6d8756bd340b0e562a73	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 20V, Positive-QTOF	splash10-0a4i-9100000000-3fdcbd3cd72fb072c876	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neolinustatin 40V, Positive-QTOF	splash10-0pb9-9100000000-365a14e4b3ca43f2650d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4479452

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Neolinustatin (HMDB0038482)

MOL for HMDB0038482 (Neolinustatin)

3D MOL for HMDB0038482 (Neolinustatin)

3D SDF for HMDB0038482 (Neolinustatin)

3D-SDF for HMDB0038482 (Neolinustatin)

PDB for HMDB0038482 (Neolinustatin)

3D PDB for HMDB0038482 (Neolinustatin)

SMILES for HMDB0038482 (Neolinustatin)

INCHI for HMDB0038482 (Neolinustatin)

Structure for HMDB0038482 (Neolinustatin)

3D Structure for HMDB0038482 (Neolinustatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra