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Showing metabocard for Neolinustatin (HMDB0038482)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:48:07 UTC
Update Date2022-03-07 02:55:47 UTC
HMDB IDHMDB0038482
Secondary Accession Numbers
  • HMDB38482
Metabolite Identification
Common NameNeolinustatin
DescriptionNeolinustatin 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
Data?1563863205
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038482 (Neolinustatin)


  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
Download

3D MOL for HMDB0038482 (Neolinustatin)

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
Download

3D SDF for HMDB0038482 (Neolinustatin)


  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

$$$$
Download

3D-SDF for HMDB0038482 (Neolinustatin)

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
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PDB for HMDB0038482 (Neolinustatin)

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
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3D PDB for HMDB0038482 (Neolinustatin)

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
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SMILES for HMDB0038482 (Neolinustatin)

CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N
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INCHI for HMDB0038482 (Neolinustatin)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H29NO11
Average Molecular Weight423.4123
Monoisotopic Molecular Weight423.174060775
IUPAC Name2-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile
Traditional Name2-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 Number72229-42-6
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 KeyWOSYVGNDRYBQCQ-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentCyanogenic 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point190 - 192 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility75.9 g/LALOGPS
logP-1.6ALOGPS
logP-3ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area202.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity91.88 m³·mol⁻¹ChemAxon
Polarizability41.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+195.66131661259
DarkChem[M-H]-190.52131661259
DeepCCS[M+H]+193.83830932474
DeepCCS[M-H]-191.28230932474
DeepCCS[M-2H]-225.89630932474
DeepCCS[M+Na]+201.930932474
AllCCS[M+H]+198.432859911
AllCCS[M+H-H2O]+196.132859911
AllCCS[M+NH4]+200.432859911
AllCCS[M+Na]+201.032859911
AllCCS[M-H]-196.732859911
AllCCS[M+Na-2H]-197.032859911
AllCCS[M+HCOO]-197.532859911

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, 2022.1.66 minutes32390414
Predicted by Siyang on May 30, 202210.6107 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.73 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid282.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1168.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid211.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid58.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid180.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid317.6 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 Acid341.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)496.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid634.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid114.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1022.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid210.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid227.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate459.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA401.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water238.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NeolinustatinCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N2771.7Standard polar33892256
NeolinustatinCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N3458.1Standard non polar33892256
NeolinustatinCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N3393.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Neolinustatin,1TMS,isomer #1CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O3299.1Semi standard non polar33892256
Neolinustatin,1TMS,isomer #2CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O3289.7Semi standard non polar33892256
Neolinustatin,1TMS,isomer #3CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O3256.5Semi standard non polar33892256
Neolinustatin,1TMS,isomer #4CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O3286.4Semi standard non polar33892256
Neolinustatin,1TMS,isomer #5CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O3296.9Semi standard non polar33892256
Neolinustatin,1TMS,isomer #6CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O3264.6Semi standard non polar33892256
Neolinustatin,1TMS,isomer #7CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C3294.5Semi standard non polar33892256
Neolinustatin,2TMS,isomer #1CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O3284.0Semi standard non polar33892256
Neolinustatin,2TMS,isomer #10CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O3254.2Semi standard non polar33892256
Neolinustatin,2TMS,isomer #11CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C3289.4Semi standard non polar33892256
Neolinustatin,2TMS,isomer #12CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O3263.7Semi standard non polar33892256
Neolinustatin,2TMS,isomer #13CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O3256.0Semi standard non polar33892256
Neolinustatin,2TMS,isomer #14CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O3232.9Semi standard non polar33892256
Neolinustatin,2TMS,isomer #15CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C3256.0Semi standard non polar33892256
Neolinustatin,2TMS,isomer #16CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O3287.8Semi standard non polar33892256
Neolinustatin,2TMS,isomer #17CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O3252.2Semi standard non polar33892256
Neolinustatin,2TMS,isomer #18CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C3293.5Semi standard non polar33892256
Neolinustatin,2TMS,isomer #19CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3251.5Semi standard non polar33892256
Neolinustatin,2TMS,isomer #2CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O3232.4Semi standard non polar33892256
Neolinustatin,2TMS,isomer #20CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3270.5Semi standard non polar33892256
Neolinustatin,2TMS,isomer #21CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3259.4Semi standard non polar33892256
Neolinustatin,2TMS,isomer #3CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O3285.4Semi standard non polar33892256
Neolinustatin,2TMS,isomer #4CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O3274.2Semi standard non polar33892256
Neolinustatin,2TMS,isomer #5CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O3229.1Semi standard non polar33892256
Neolinustatin,2TMS,isomer #6CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C3272.9Semi standard non polar33892256
Neolinustatin,2TMS,isomer #7CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O3262.3Semi standard non polar33892256
Neolinustatin,2TMS,isomer #8CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O3263.2Semi standard non polar33892256
Neolinustatin,2TMS,isomer #9CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O3285.9Semi standard non polar33892256
Neolinustatin,3TMS,isomer #1CCC(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)C1O3179.8Semi standard non polar33892256
Neolinustatin,3TMS,isomer #10CCC(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)C1O3188.4Semi standard non polar33892256
Neolinustatin,3TMS,isomer #11CCC(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)C1O3165.4Semi standard non polar33892256
Neolinustatin,3TMS,isomer #12CCC(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)C3189.3Semi standard non polar33892256
Neolinustatin,3TMS,isomer #13CCC(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)C1O3147.8Semi standard non polar33892256
Neolinustatin,3TMS,isomer #14CCC(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)C3159.0Semi standard non polar33892256
Neolinustatin,3TMS,isomer #15CCC(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)C3157.4Semi standard non polar33892256
Neolinustatin,3TMS,isomer #16CCC(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)C1O3208.4Semi standard non polar33892256
Neolinustatin,3TMS,isomer #17CCC(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)C1O3198.6Semi standard non polar33892256
Neolinustatin,3TMS,isomer #18CCC(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)C1O3166.5Semi standard non polar33892256
Neolinustatin,3TMS,isomer #19CCC(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)C3203.3Semi standard non polar33892256
Neolinustatin,3TMS,isomer #2CCC(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)C1O3187.6Semi standard non polar33892256
Neolinustatin,3TMS,isomer #20CCC(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)C1O3201.6Semi standard non polar33892256
Neolinustatin,3TMS,isomer #21CCC(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)C1O3176.4Semi standard non polar33892256
Neolinustatin,3TMS,isomer #22CCC(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)C3206.5Semi standard non polar33892256
Neolinustatin,3TMS,isomer #23CCC(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)C1O3188.7Semi standard non polar33892256
Neolinustatin,3TMS,isomer #24CCC(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)C3200.0Semi standard non polar33892256
Neolinustatin,3TMS,isomer #25CCC(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)C3198.3Semi standard non polar33892256
Neolinustatin,3TMS,isomer #26CCC(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)C1O3203.0Semi standard non polar33892256
Neolinustatin,3TMS,isomer #27CCC(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)C1O3175.3Semi standard non polar33892256
Neolinustatin,3TMS,isomer #28CCC(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)C3208.2Semi standard non polar33892256
Neolinustatin,3TMS,isomer #29CCC(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)C1O3157.3Semi standard non polar33892256
Neolinustatin,3TMS,isomer #3CCC(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)C1O3187.0Semi standard non polar33892256
Neolinustatin,3TMS,isomer #30CCC(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)C3172.3Semi standard non polar33892256
Neolinustatin,3TMS,isomer #31CCC(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)C3165.1Semi standard non polar33892256
Neolinustatin,3TMS,isomer #32CCC(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)C1O3187.4Semi standard non polar33892256
Neolinustatin,3TMS,isomer #33CCC(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)C3199.1Semi standard non polar33892256
Neolinustatin,3TMS,isomer #34CCC(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)C3196.6Semi standard non polar33892256
Neolinustatin,3TMS,isomer #35CCC(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)C3206.8Semi standard non polar33892256
Neolinustatin,3TMS,isomer #4CCC(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)C1O3161.5Semi standard non polar33892256
Neolinustatin,3TMS,isomer #5CCC(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)C3186.7Semi standard non polar33892256
Neolinustatin,3TMS,isomer #6CCC(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)C1O3184.6Semi standard non polar33892256
Neolinustatin,3TMS,isomer #7CCC(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)C1O3153.7Semi standard non polar33892256
Neolinustatin,3TMS,isomer #8CCC(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)C1O3138.4Semi standard non polar33892256
Neolinustatin,3TMS,isomer #9CCC(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)C3150.9Semi standard non polar33892256
Neolinustatin,4TMS,isomer #1CCC(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)C1O3158.8Semi standard non polar33892256
Neolinustatin,4TMS,isomer #10CCC(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)C3101.3Semi standard non polar33892256
Neolinustatin,4TMS,isomer #11CCC(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)C1O3114.2Semi standard non polar33892256
Neolinustatin,4TMS,isomer #12CCC(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)C1O3086.2Semi standard non polar33892256
Neolinustatin,4TMS,isomer #13CCC(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)C3108.7Semi standard non polar33892256
Neolinustatin,4TMS,isomer #14CCC(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)C1O3058.1Semi standard non polar33892256
Neolinustatin,4TMS,isomer #15CCC(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)C3062.2Semi standard non polar33892256
Neolinustatin,4TMS,isomer #16CCC(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)C3060.3Semi standard non polar33892256
Neolinustatin,4TMS,isomer #17CCC(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)C1O3096.6Semi standard non polar33892256
Neolinustatin,4TMS,isomer #18CCC(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)C3107.3Semi standard non polar33892256
Neolinustatin,4TMS,isomer #19CCC(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)C3101.1Semi standard non polar33892256
Neolinustatin,4TMS,isomer #2CCC(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)C1O3109.7Semi standard non polar33892256
Neolinustatin,4TMS,isomer #20CCC(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)C3096.0Semi standard non polar33892256
Neolinustatin,4TMS,isomer #21CCC(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)C1O3141.2Semi standard non polar33892256
Neolinustatin,4TMS,isomer #22CCC(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)C1O3100.9Semi standard non polar33892256
Neolinustatin,4TMS,isomer #23CCC(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)C3144.1Semi standard non polar33892256
Neolinustatin,4TMS,isomer #24CCC(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)C1O3082.9Semi standard non polar33892256
Neolinustatin,4TMS,isomer #25CCC(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)C3089.4Semi standard non polar33892256
Neolinustatin,4TMS,isomer #26CCC(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)C3089.3Semi standard non polar33892256
Neolinustatin,4TMS,isomer #27CCC(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)C1O3098.9Semi standard non polar33892256
Neolinustatin,4TMS,isomer #28CCC(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)C3108.9Semi standard non polar33892256
Neolinustatin,4TMS,isomer #29CCC(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)C3108.7Semi standard non polar33892256
Neolinustatin,4TMS,isomer #3CCC(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)C1O3082.2Semi standard non polar33892256
Neolinustatin,4TMS,isomer #30CCC(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)C3137.0Semi standard non polar33892256
Neolinustatin,4TMS,isomer #31CCC(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)C1O3086.7Semi standard non polar33892256
Neolinustatin,4TMS,isomer #32CCC(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)C3096.1Semi standard non polar33892256
Neolinustatin,4TMS,isomer #33CCC(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)C3095.7Semi standard non polar33892256
Neolinustatin,4TMS,isomer #34CCC(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)C3086.6Semi standard non polar33892256
Neolinustatin,4TMS,isomer #35CCC(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)C3136.2Semi standard non polar33892256
Neolinustatin,4TMS,isomer #4CCC(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)C3102.4Semi standard non polar33892256
Neolinustatin,4TMS,isomer #5CCC(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)C1O3131.2Semi standard non polar33892256
Neolinustatin,4TMS,isomer #6CCC(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)C1O3097.8Semi standard non polar33892256
Neolinustatin,4TMS,isomer #7CCC(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)C3125.9Semi standard non polar33892256
Neolinustatin,4TMS,isomer #8CCC(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)C1O3097.6Semi standard non polar33892256
Neolinustatin,4TMS,isomer #9CCC(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)C3107.1Semi standard non polar33892256
Neolinustatin,5TMS,isomer #1CCC(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)C1O3075.6Semi standard non polar33892256
Neolinustatin,5TMS,isomer #10CCC(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)C3037.3Semi standard non polar33892256
Neolinustatin,5TMS,isomer #11CCC(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)C1O3001.1Semi standard non polar33892256
Neolinustatin,5TMS,isomer #12CCC(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)C3003.2Semi standard non polar33892256
Neolinustatin,5TMS,isomer #13CCC(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)C3003.2Semi standard non polar33892256
Neolinustatin,5TMS,isomer #14CCC(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)C3000.8Semi standard non polar33892256
Neolinustatin,5TMS,isomer #15CCC(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)C3031.2Semi standard non polar33892256
Neolinustatin,5TMS,isomer #16CCC(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)C1O3002.5Semi standard non polar33892256
Neolinustatin,5TMS,isomer #17CCC(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)C3011.3Semi standard non polar33892256
Neolinustatin,5TMS,isomer #18CCC(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)C3012.9Semi standard non polar33892256
Neolinustatin,5TMS,isomer #19CCC(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)C3008.3Semi standard non polar33892256
Neolinustatin,5TMS,isomer #2CCC(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)C1O3049.4Semi standard non polar33892256
Neolinustatin,5TMS,isomer #20CCC(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)C3028.2Semi standard non polar33892256
Neolinustatin,5TMS,isomer #21CCC(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)C3009.6Semi standard non polar33892256
Neolinustatin,5TMS,isomer #3CCC(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)C3063.6Semi standard non polar33892256
Neolinustatin,5TMS,isomer #4CCC(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)C1O2997.3Semi standard non polar33892256
Neolinustatin,5TMS,isomer #5CCC(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)C3001.8Semi standard non polar33892256
Neolinustatin,5TMS,isomer #6CCC(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)C3001.6Semi standard non polar33892256
Neolinustatin,5TMS,isomer #7CCC(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)C1O3027.3Semi standard non polar33892256
Neolinustatin,5TMS,isomer #8CCC(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)C3040.6Semi standard non polar33892256
Neolinustatin,5TMS,isomer #9CCC(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)C3031.9Semi standard non polar33892256
Neolinustatin,6TMS,isomer #1CCC(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)C1O2993.8Semi standard non polar33892256
Neolinustatin,6TMS,isomer #2CCC(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)C2996.5Semi standard non polar33892256
Neolinustatin,6TMS,isomer #3CCC(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)C2999.7Semi standard non polar33892256
Neolinustatin,6TMS,isomer #4CCC(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)C2977.5Semi standard non polar33892256
Neolinustatin,6TMS,isomer #5CCC(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)C2995.7Semi standard non polar33892256
Neolinustatin,6TMS,isomer #6CCC(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)C2980.2Semi standard non polar33892256
Neolinustatin,6TMS,isomer #7CCC(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)C2984.7Semi standard non polar33892256
Neolinustatin,1TBDMS,isomer #1CCC(C)(C#N)OC1OC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)C(O)C1O3511.0Semi standard non polar33892256
Neolinustatin,1TBDMS,isomer #2CCC(C)(C#N)OC1OC(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O3528.0Semi standard non polar33892256
Neolinustatin,1TBDMS,isomer #3CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O3505.3Semi standard non polar33892256
Neolinustatin,1TBDMS,isomer #4CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3519.4Semi standard non polar33892256
Neolinustatin,1TBDMS,isomer #5CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3520.7Semi standard non polar33892256
Neolinustatin,1TBDMS,isomer #6CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3507.9Semi standard non polar33892256
Neolinustatin,1TBDMS,isomer #7CCC(C)(C#N)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3520.1Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #1CCC(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)C1O3651.5Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #10CCC(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)C1O3660.8Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #11CCC(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)C3661.8Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #12CCC(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)C1O3661.5Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #13CCC(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)C1O3649.5Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #14CCC(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)C1O3647.6Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #15CCC(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)C3644.8Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #16CCC(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)C1O3650.4Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #17CCC(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)C1O3645.8Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #18CCC(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)C3648.1Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #19CCC(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)C1O3651.8Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #2CCC(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)C1O3631.0Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #20CCC(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)C3659.8Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #21CCC(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)C3664.1Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #3CCC(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)C1O3642.2Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #4CCC(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)C1O3635.8Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #5CCC(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)C1O3624.9Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #6CCC(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)C3633.4Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #7CCC(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)C1O3654.4Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #8CCC(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)C1O3650.4Semi standard non polar33892256
Neolinustatin,2TBDMS,isomer #9CCC(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)C1O3666.0Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #1CCC(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)C1O3748.2Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #10CCC(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)C1O3748.7Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #11CCC(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)C1O3748.0Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #12CCC(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)C3734.6Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #13CCC(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)C1O3721.7Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #14CCC(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)C3711.3Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #15CCC(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)C3723.0Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #16CCC(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)C1O3771.8Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #17CCC(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)C1O3769.4Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #18CCC(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)C1O3772.6Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #19CCC(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)C3763.3Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #2CCC(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)C1O3743.3Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #20CCC(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)C1O3759.8Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #21CCC(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)C1O3761.9Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #22CCC(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)C3753.8Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #23CCC(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)C1O3770.6Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #24CCC(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)C3763.1Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #25CCC(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)C3778.2Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #26CCC(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)C1O3781.1Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #27CCC(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)C1O3782.7Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #28CCC(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)C3776.7Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #29CCC(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)C1O3761.7Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #3CCC(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)C1O3756.0Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #30CCC(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)C3752.9Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #31CCC(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)C3765.0Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #32CCC(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)C1O3753.1Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #33CCC(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)C3745.8Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #34CCC(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)C3757.6Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #35CCC(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)C3768.6Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #4CCC(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)C1O3753.9Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #5CCC(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)C3744.8Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #6CCC(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)C1O3756.2Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #7CCC(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)C1O3743.0Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #8CCC(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)C1O3759.1Semi standard non polar33892256
Neolinustatin,3TBDMS,isomer #9CCC(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)C3726.9Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #1CCC(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)C1O3859.6Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #10CCC(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)C3823.9Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #11CCC(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)C1O3843.9Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #12CCC(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)C1O3868.3Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #13CCC(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)C3826.7Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #14CCC(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)C1O3843.6Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #15CCC(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)C3828.2Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #16CCC(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)C3839.9Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #17CCC(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)C1O3818.1Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #18CCC(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)C3809.2Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #19CCC(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)C3817.0Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #2CCC(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)C1O3839.6Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #20CCC(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)C3794.4Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #21CCC(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)C1O3852.9Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #22CCC(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)C1O3865.6Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #23CCC(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)C3839.4Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #24CCC(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)C1O3849.6Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #25CCC(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)C3836.7Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #26CCC(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)C3850.9Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #27CCC(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)C1O3847.0Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #28CCC(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)C3836.8Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #29CCC(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)C3849.1Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #3CCC(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)C1O3862.9Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #30CCC(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)C3862.1Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #31CCC(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)C1O3858.7Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #32CCC(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)C3846.0Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #33CCC(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)C3860.4Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #34CCC(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)C3855.9Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #35CCC(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)C3848.3Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #4CCC(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)C3823.5Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #5CCC(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)C1O3849.3Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #6CCC(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)C1O3869.1Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #7CCC(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)C3834.0Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #8CCC(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)C1O3823.5Semi standard non polar33892256
Neolinustatin,4TBDMS,isomer #9CCC(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)C3815.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neolinustatin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0btc-5649400000-c9cfa48ce823aa8f25a72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neolinustatin GC-MS (3 TMS) - 70eV, Positivesplash10-00e9-5150139000-e6d3dc33e23b181ea9b82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neolinustatin GC-MS (TBDMS_4_31) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neolinustatin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neolinustatin GC-MS ("Neolinustatin,4TBDMS,#31" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 10V, Positive-QTOFsplash10-0zgi-6921700000-f7467844ef757d579d622015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 20V, Positive-QTOFsplash10-0ue9-9710000000-324a9709af2f022b6e4f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 40V, Positive-QTOFsplash10-0f89-9700000000-b2f76afcb60030a8ad852015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 10V, Negative-QTOFsplash10-0231-9421500000-e137b3d6e4ee11a615772015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 20V, Negative-QTOFsplash10-0002-9300100000-46138695857e0d86b6bd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 40V, Negative-QTOFsplash10-0002-9100000000-9d89440459efbfc7dbe52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 10V, Negative-QTOFsplash10-00di-0003900000-17ecf9299d82aff008ce2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 20V, Negative-QTOFsplash10-0mbc-9447200000-6799fe334ed32cb5b75b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 40V, Negative-QTOFsplash10-0a4i-9000000000-99b8207765b85b23d4752021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 10V, Positive-QTOFsplash10-00e9-5033900000-6d8756bd340b0e562a732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 20V, Positive-QTOFsplash10-0a4i-9100000000-3fdcbd3cd72fb072c8762021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neolinustatin 40V, Positive-QTOFsplash10-0pb9-9100000000-365a14e4b3ca43f2650d2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB017846
KNApSAcK IDC00001450
Chemspider ID3677427
KEGG Compound IDC08336
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4479452
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .