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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-05 01:09:31 UTC

Update Date

2022-03-07 03:03:51 UTC

HMDB ID

HMDB0060525

Secondary Accession Numbers

HMDB60525

Metabolite Identification

Common Name

Kukoamine B

Description

Kukoamine B (KB), a natural alkaloid compound with high affinity for both LPS and CpG DNA, was isolated from a traditional Chinese herb cortex Lycii. Kukoamine B, a novel dual inhibitor of LPS and CpG DNA, is a potential candidate for sepsis treatment. (PMID: 7487870 ) UK scientists at the Institute for Food Research have identified blood pressure-lowering compounds called kukoamines in potatoes. Previously only found in Lycium chinense, an exotic herbal plant whose bark is used to make an infusion in Chinese herbal medicine (http://www.whfoods.com/genpage.php?tname=foodspice&dbid=48)

Structure

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


  Mrv0541 06041318092D          

 38 39  0  0  0  0            999 V2000
   15.0039  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  5 27  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
M  END

HMDB0060525
     RDKit          3D
Kukoamine B
 80 81  0  0  0  0  0  0  0  0999 V2000
   -7.2953   -2.4837   -3.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1376   -1.0714   -3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186   -0.4702   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9717   -0.3248   -1.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    0.8990   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    0.7597   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.0269   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.0739   -2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    1.2489   -2.4548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.9341   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    1.3296   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    1.4108   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.8699   -1.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.3500    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    2.3038    0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    0.7376    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3338    1.4285    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114    0.8311    2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7892    1.3197    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9895    0.7800    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042   -0.2362    2.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2062   -0.7711    3.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332   -0.7290    3.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6251   -0.1908    3.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -0.9449   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -0.3758    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6903   -1.4870    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   -1.7070    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9690   -0.8296    2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    0.2659    2.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5786    1.1342    3.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    0.4891    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    1.5793    3.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1989   -2.8386   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720   -3.0224   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907   -0.7955   -4.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1517   -0.6122   -3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249   -0.5258   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    0.6419   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3302   -1.0597   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1162   -0.6614   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.5664   -3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4097    1.9937   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.2795   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.9069    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.9721   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2585    0.0679   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    0.8833   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -0.3600    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    2.5029    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    1.4662    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    2.1300    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9041    1.1670    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0631   -0.4266    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7675   -2.1253    4.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
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 38 31  1  0
  1 39  1  0
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 30 74  1  0
 30 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 37 79  1  0
 38 80  1  0
M  END


  Mrv0541 06041318092D          

 38 39  0  0  0  0            999 V2000
   15.0039  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060525

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)

> <INCHI_KEY>
IWRAOCFRRTWUDF-UHFFFAOYSA-N

> <FORMULA>
C28H42N4O6

> <MOLECULAR_WEIGHT>
530.6563

> <EXACT_MASS>
530.310435096

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
60.404091607921124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-({4-[N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamido]butyl}amino)propyl]-3-(3,4-dihydroxyphenyl)propanamide

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
-0.35638553897922454

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.393733603437537

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.386510272987795

> <JCHEM_PKA_STRONGEST_BASIC>
9.84423762991696

> <JCHEM_POLAR_SURFACE_AREA>
168.38

> <JCHEM_REFRACTIVITY>
148.13729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-({4-[N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamido]butyl}amino)propyl]-3-(3,4-dihydroxyphenyl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060525
     RDKit          3D
Kukoamine B
 80 81  0  0  0  0  0  0  0  0999 V2000
   -7.2953   -2.4837   -3.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1376   -1.0714   -3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186   -0.4702   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.9760   -2.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -0.3248   -1.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    0.8990   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    0.7597   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.0269   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.0739   -2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    1.2489   -2.4548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.9341   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    1.3296   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    1.4108   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.8699   -1.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.3500    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    2.3038    0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    0.7376    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3338    1.4285    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114    0.8311    2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7892    1.3197    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9895    0.7800    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042   -0.2362    2.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2062   -0.7711    3.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332   -0.7290    3.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8808   -1.7541    4.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6251   -0.1908    3.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -0.9449   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -0.3758    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -2.2192   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -2.4869    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903   -1.4870    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   -1.7070    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9690   -0.8296    2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    0.2659    2.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5786    1.1342    3.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    0.4891    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    1.5793    3.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -0.4035    2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -2.8386   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720   -3.0224   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907   -0.7955   -4.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1517   -0.6122   -3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249   -0.5258   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    0.6419   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.6841   -3.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224   -2.0749   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    1.5516   -2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    1.4972   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    0.4112   -3.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.8029   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.0597   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    0.4406   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.6614   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.5664   -3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.3594   -3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    3.0138   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    1.9937   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.2795   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.9069    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.9721   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    2.5099   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    0.0679   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    0.8833   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -0.3600    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    2.5029    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    1.4662    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    2.1300    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9041    1.1670    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0631   -0.4266    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7675   -2.1253    4.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -0.6067    3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -2.3574   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -3.0327   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -2.4378    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460   -3.4885    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883   -2.5663    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273   -0.9692    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    1.9459    4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992    1.7556    4.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -0.1971    2.9627 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
  4  5  1  0
  5  6  1  0
  6  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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 26 19  1  0
 38 31  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 37 79  1  0
 38 80  1  0
M  END

HEADER    PROTEIN                                 04-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-13         0                                  
HETATM    1  N   UNK     0      28.007 -23.870   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      25.340 -19.250   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      18.672 -18.480   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671 -19.250   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.337 -18.480   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      34.676 -18.480   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      34.676 -21.560   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19                                                       
CONECT   27    5   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   31                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0060525
HETATM    1  N1  UNL     1      -7.295  -2.484  -3.459  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.138  -1.071  -3.513  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.219  -0.470  -2.517  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.797  -0.976  -2.594  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.972  -0.325  -1.585  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.272   0.899  -1.825  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.905   0.760  -2.397  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.964  -0.027  -1.534  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.361  -0.074  -2.254  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.848   1.249  -2.455  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.241   1.934  -1.269  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.488   1.330  -0.614  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.606   1.411  -1.599  1.00  0.00           C  
HETATM   14  N4  UNL     1       4.847   0.870  -1.108  1.00  0.00           N  
HETATM   15  C11 UNL     1       5.524   1.350   0.026  1.00  0.00           C  
HETATM   16  O1  UNL     1       5.053   2.304   0.676  1.00  0.00           O  
HETATM   17  C12 UNL     1       6.795   0.738   0.462  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.334   1.428   1.670  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.611   0.831   2.130  1.00  0.00           C  
HETATM   20  C15 UNL     1       9.789   1.320   1.621  1.00  0.00           C  
HETATM   21  C16 UNL     1      10.990   0.780   2.037  1.00  0.00           C  
HETATM   22  C17 UNL     1      11.004  -0.236   2.952  1.00  0.00           C  
HETATM   23  O2  UNL     1      12.206  -0.771   3.363  1.00  0.00           O  
HETATM   24  C18 UNL     1       9.833  -0.729   3.464  1.00  0.00           C  
HETATM   25  O3  UNL     1       9.881  -1.754   4.385  1.00  0.00           O  
HETATM   26  C19 UNL     1       8.625  -0.191   3.050  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.851  -0.945  -0.299  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.166  -0.376   0.594  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.498  -2.219  -0.002  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.772  -2.487   1.435  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.690  -1.487   1.993  1.00  0.00           C  
HETATM   32  C24 UNL     1      -7.052  -1.707   1.750  1.00  0.00           C  
HETATM   33  C25 UNL     1      -7.969  -0.830   2.254  1.00  0.00           C  
HETATM   34  C26 UNL     1      -7.595   0.266   2.994  1.00  0.00           C  
HETATM   35  O5  UNL     1      -8.579   1.134   3.486  1.00  0.00           O  
HETATM   36  C27 UNL     1      -6.262   0.489   3.238  1.00  0.00           C  
HETATM   37  O6  UNL     1      -5.865   1.579   3.976  1.00  0.00           O  
HETATM   38  C28 UNL     1      -5.311  -0.404   2.727  1.00  0.00           C  
HETATM   39  H1  UNL     1      -8.199  -2.839  -3.814  1.00  0.00           H  
HETATM   40  H2  UNL     1      -6.472  -3.022  -3.804  1.00  0.00           H  
HETATM   41  H3  UNL     1      -6.791  -0.796  -4.526  1.00  0.00           H  
HETATM   42  H4  UNL     1      -8.152  -0.612  -3.343  1.00  0.00           H  
HETATM   43  H5  UNL     1      -6.625  -0.526  -1.489  1.00  0.00           H  
HETATM   44  H6  UNL     1      -6.196   0.642  -2.736  1.00  0.00           H  
HETATM   45  H7  UNL     1      -4.376  -0.684  -3.580  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.822  -2.075  -2.481  1.00  0.00           H  
HETATM   47  H9  UNL     1      -3.868   1.552  -2.507  1.00  0.00           H  
HETATM   48  H10 UNL     1      -3.170   1.497  -0.872  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.900   0.411  -3.453  1.00  0.00           H  
HETATM   50  H12 UNL     1      -1.475   1.803  -2.450  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.330  -1.060  -1.333  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.843   0.441  -0.541  1.00  0.00           H  
HETATM   53  H15 UNL     1       1.116  -0.661  -1.698  1.00  0.00           H  
HETATM   54  H16 UNL     1       0.213  -0.566  -3.246  1.00  0.00           H  
HETATM   55  H17 UNL     1       1.456   1.359  -3.274  1.00  0.00           H  
HETATM   56  H18 UNL     1       1.456   3.014  -1.531  1.00  0.00           H  
HETATM   57  H19 UNL     1       0.410   1.994  -0.547  1.00  0.00           H  
HETATM   58  H20 UNL     1       2.280   0.279  -0.332  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.704   1.907   0.307  1.00  0.00           H  
HETATM   60  H22 UNL     1       3.317   0.972  -2.564  1.00  0.00           H  
HETATM   61  H23 UNL     1       3.789   2.510  -1.782  1.00  0.00           H  
HETATM   62  H24 UNL     1       5.258   0.068  -1.638  1.00  0.00           H  
HETATM   63  H25 UNL     1       7.530   0.883  -0.377  1.00  0.00           H  
HETATM   64  H26 UNL     1       6.694  -0.360   0.620  1.00  0.00           H  
HETATM   65  H27 UNL     1       7.522   2.503   1.383  1.00  0.00           H  
HETATM   66  H28 UNL     1       6.610   1.466   2.501  1.00  0.00           H  
HETATM   67  H29 UNL     1       9.814   2.130   0.890  1.00  0.00           H  
HETATM   68  H30 UNL     1      11.904   1.167   1.635  1.00  0.00           H  
HETATM   69  H31 UNL     1      13.063  -0.427   3.002  1.00  0.00           H  
HETATM   70  H32 UNL     1      10.767  -2.125   4.669  1.00  0.00           H  
HETATM   71  H33 UNL     1       7.707  -0.607   3.478  1.00  0.00           H  
HETATM   72  H34 UNL     1      -5.453  -2.357  -0.573  1.00  0.00           H  
HETATM   73  H35 UNL     1      -3.828  -3.033  -0.434  1.00  0.00           H  
HETATM   74  H36 UNL     1      -3.832  -2.438   2.032  1.00  0.00           H  
HETATM   75  H37 UNL     1      -5.246  -3.488   1.508  1.00  0.00           H  
HETATM   76  H38 UNL     1      -7.388  -2.566   1.167  1.00  0.00           H  
HETATM   77  H39 UNL     1      -9.027  -0.969   2.085  1.00  0.00           H  
HETATM   78  H40 UNL     1      -8.312   1.946   4.032  1.00  0.00           H  
HETATM   79  H41 UNL     1      -4.899   1.756   4.162  1.00  0.00           H  
HETATM   80  H42 UNL     1      -4.270  -0.197   2.963  1.00  0.00           H  
CONECT    1    2   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   27
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62
CONECT   15   16   16   17
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   20   26
CONECT   20   21   67
CONECT   21   22   22   68
CONECT   22   23   24
CONECT   23   69
CONECT   24   25   26   26
CONECT   25   70
CONECT   26   71
CONECT   27   28   28   29
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32   32   38
CONECT   32   33   76
CONECT   33   34   34   77
CONECT   34   35   36
CONECT   35   78
CONECT   36   37   38   38
CONECT   37   79
CONECT   38   80
END

HMDB0060525
     RDKit          3D
Kukoamine B
 80 81  0  0  0  0  0  0  0  0999 V2000
   -7.2953   -2.4837   -3.4589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1376   -1.0714   -3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186   -0.4702   -2.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -0.9760   -2.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -0.3248   -1.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721    0.8990   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    0.7597   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.0269   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.0739   -2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    1.2489   -2.4548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.9341   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    1.3296   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    1.4108   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.8699   -1.1075 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.3500    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    2.3038    0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    0.7376    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3338    1.4285    1.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114    0.8311    2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7892    1.3197    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9895    0.7800    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0042   -0.2362    2.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2062   -0.7711    3.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332   -0.7290    3.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8808   -1.7541    4.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6251   -0.1908    3.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -0.9449   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -0.3758    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -2.2192   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -2.4869    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903   -1.4870    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517   -1.7070    1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9690   -0.8296    2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    0.2659    2.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5786    1.1342    3.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    0.4891    3.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    1.5793    3.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110   -0.4035    2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1989   -2.8386   -3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720   -3.0224   -3.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907   -0.7955   -4.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1517   -0.6122   -3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6249   -0.5258   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1963    0.6419   -2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759   -0.6841   -3.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224   -2.0749   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    1.5516   -2.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    1.4972   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002    0.4112   -3.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.8029   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.0597   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    0.4406   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.6614   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.5664   -3.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    1.3594   -3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    3.0138   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    1.9937   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.2795   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.9069    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.9721   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    2.5099   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    0.0679   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    0.8833   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6940   -0.3600    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    2.5029    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    1.4662    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    2.1300    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9041    1.1670    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0631   -0.4266    3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7675   -2.1253    4.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -0.6067    3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -2.3574   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -3.0327   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320   -2.4378    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460   -3.4885    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883   -2.5663    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273   -0.9692    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3125    1.9459    4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992    1.7556    4.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -0.1971    2.9627 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
  4  5  1  0
  5  6  1  0
  6  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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 26 19  1  0
 38 31  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 37 79  1  0
 38 80  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂N₄O₆

Average Molecular Weight

530.6563

Monoisotopic Molecular Weight

530.310435096

IUPAC Name

N-[3-({4-[N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamido]butyl}amino)propyl]-3-(3,4-dihydroxyphenyl)propanamide

Traditional Name

N-[3-({4-[N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamido]butyl}amino)propyl]-3-(3,4-dihydroxyphenyl)propanamide

CAS Registry Number

Not Available

SMILES

NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)

InChI Key

IWRAOCFRRTWUDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary amine
Secondary aliphatic amine
Amine
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amine (CHEBI:81221 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	1.34	ALOGPS
logP	-0.36	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	168.38 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	148.14 m³·mol⁻¹	ChemAxon
Polarizability	60.4 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]+	222.884	31661259
DarkChem	[M-H]-	214.873	31661259
DeepCCS	[M+H]+	223.89	30932474
DeepCCS	[M-H]-	221.495	30932474
DeepCCS	[M-2H]-	254.378	30932474
DeepCCS	[M+Na]+	230.54	30932474
AllCCS	[M+H]+	222.7	32859911
AllCCS	[M+H-H2O]+	221.4	32859911
AllCCS	[M+NH4]+	223.8	32859911
AllCCS	[M+Na]+	224.2	32859911
AllCCS	[M-H]-	211.1	32859911
AllCCS	[M+Na-2H]-	213.7	32859911
AllCCS	[M+HCOO]-	216.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kukoamine B	NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC(O)=C(O)C=C1	5504.8	Standard polar	33892256
Kukoamine B	NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC(O)=C(O)C=C1	4540.3	Standard non polar	33892256
Kukoamine B	NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC(O)=C(O)C=C1	5143.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kukoamine B,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	4931.8	Semi standard non polar	33892256
Kukoamine B,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	4927.7	Semi standard non polar	33892256
Kukoamine B,1TMS,isomer #3	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	4928.4	Semi standard non polar	33892256
Kukoamine B,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	4932.3	Semi standard non polar	33892256
Kukoamine B,1TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5227.6	Semi standard non polar	33892256
Kukoamine B,1TMS,isomer #6	C[Si](C)(C)N(CCCCN(CCCN)C(=O)CCC1=CC=C(O)C(O)=C1)CCCNC(=O)CCC1=CC=C(O)C(O)=C1	5070.9	Semi standard non polar	33892256
Kukoamine B,1TMS,isomer #7	C[Si](C)(C)N(CCCNCCCCN(CCCN)C(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	4924.9	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4953.3	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #10	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4788.4	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #11	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4913.5	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4867.5	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #13	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5101.6	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #14	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4916.0	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #15	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	4789.3	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5108.8	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4909.7	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4786.0	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #19	C[Si](C)(C)N(CCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	5331.2	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4940.1	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #20	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5204.9	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #21	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5066.2	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #22	C[Si](C)(C)N(CCCCN(CCCN)C(=O)CCC1=CC=C(O)C(O)=C1)CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4897.7	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4866.9	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #4	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5107.5	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4784.7	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	4908.5	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4940.3	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #8	C[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4925.7	Semi standard non polar	33892256
Kukoamine B,2TMS,isomer #9	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5101.1	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4923.7	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #10	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5043.2	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4745.2	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4842.7	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5192.9	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #14	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5053.6	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #15	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4951.5	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4775.6	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #17	C[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4913.3	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #18	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5055.5	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4864.9	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4923.9	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4778.1	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #21	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5040.6	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #22	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4768.7	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #23	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4864.6	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #24	C[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5190.4	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #25	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5054.9	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #26	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4948.6	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #27	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4775.6	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #28	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5043.2	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4844.9	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #3	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5071.8	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4747.4	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #31	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5190.1	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #32	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5057.0	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #33	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4948.9	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #34	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4775.9	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5192.7	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #36	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5054.5	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #37	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4951.0	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4775.9	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #39	C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)CCCNC(=O)CCC1=CC=C(O)C(O)=C1	5269.9	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	4797.3	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #40	C[Si](C)(C)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5140.9	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #41	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5034.2	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	4872.5	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #6	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4913.8	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #7	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5054.2	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4779.4	Semi standard non polar	33892256
Kukoamine B,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4865.7	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4918.2	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #10	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4915.1	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4778.7	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #12	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5022.5	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #13	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCN(CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4841.6	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #14	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4767.2	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	5160.9	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4977.9	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #17	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4895.8	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4766.6	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5146.5	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #2	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5035.2	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #20	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5014.1	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #21	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4917.0	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	4770.3	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	5081.5	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	5163.1	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #25	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4951.8	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #26	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5022.5	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #27	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4768.5	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #28	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4841.5	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5161.7	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4790.5	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #30	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4979.3	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #31	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4892.8	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4766.2	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #33	C[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	5157.3	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #34	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4974.5	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #35	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4887.4	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #36	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4757.8	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #37	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	5079.6	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #38	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	5159.4	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #39	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4950.0	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4845.9	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	5146.2	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #41	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5014.1	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #42	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4919.0	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #43	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	4771.1	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #44	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5159.4	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #45	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5079.3	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #46	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4950.1	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5162.4	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #48	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5081.3	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #49	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4952.2	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5035.9	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #50	C[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	5173.7	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4844.8	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4789.0	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5170.6	Semi standard non polar	33892256
Kukoamine B,4TMS,isomer #9	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4992.3	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #1	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5027.1	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #1	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4454.6	Standard non polar	33892256
Kukoamine B,5TMS,isomer #1	C[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5051.5	Standard polar	33892256
Kukoamine B,5TMS,isomer #10	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4919.4	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #10	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4513.1	Standard non polar	33892256
Kukoamine B,5TMS,isomer #10	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5203.7	Standard polar	33892256
Kukoamine B,5TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4802.9	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4326.8	Standard non polar	33892256
Kukoamine B,5TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	5800.8	Standard polar	33892256
Kukoamine B,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5110.8	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	4609.0	Standard non polar	33892256
Kukoamine B,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5410.1	Standard polar	33892256
Kukoamine B,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	5138.5	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	4557.9	Standard non polar	33892256
Kukoamine B,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	5473.7	Standard polar	33892256
Kukoamine B,5TMS,isomer #14	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4927.6	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #14	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4510.5	Standard non polar	33892256
Kukoamine B,5TMS,isomer #14	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5445.1	Standard polar	33892256
Kukoamine B,5TMS,isomer #15	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5154.8	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #15	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4565.5	Standard non polar	33892256
Kukoamine B,5TMS,isomer #15	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5313.0	Standard polar	33892256
Kukoamine B,5TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4952.6	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4444.0	Standard non polar	33892256
Kukoamine B,5TMS,isomer #16	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5351.4	Standard polar	33892256
Kukoamine B,5TMS,isomer #17	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4900.4	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #17	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4523.2	Standard non polar	33892256
Kukoamine B,5TMS,isomer #17	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5279.4	Standard polar	33892256
Kukoamine B,5TMS,isomer #18	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4785.4	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #18	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4334.0	Standard non polar	33892256
Kukoamine B,5TMS,isomer #18	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5863.5	Standard polar	33892256
Kukoamine B,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	5093.3	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4616.7	Standard non polar	33892256
Kukoamine B,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	5482.4	Standard polar	33892256
Kukoamine B,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4807.3	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4274.3	Standard non polar	33892256
Kukoamine B,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5610.5	Standard polar	33892256
Kukoamine B,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	5127.0	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4564.4	Standard non polar	33892256
Kukoamine B,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	5546.2	Standard polar	33892256
Kukoamine B,5TMS,isomer #21	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4903.7	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #21	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4518.4	Standard non polar	33892256
Kukoamine B,5TMS,isomer #21	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5515.6	Standard polar	33892256
Kukoamine B,5TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5088.5	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4581.6	Standard non polar	33892256
Kukoamine B,5TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5349.9	Standard polar	33892256
Kukoamine B,5TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5156.1	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4527.3	Standard non polar	33892256
Kukoamine B,5TMS,isomer #23	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5414.6	Standard polar	33892256
Kukoamine B,5TMS,isomer #24	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4940.3	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #24	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	4481.8	Standard non polar	33892256
Kukoamine B,5TMS,isomer #24	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5384.2	Standard polar	33892256
Kukoamine B,5TMS,isomer #25	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	5111.4	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #25	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4617.2	Standard non polar	33892256
Kukoamine B,5TMS,isomer #25	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	5583.8	Standard polar	33892256
Kukoamine B,5TMS,isomer #26	C[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	5154.7	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #26	C[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4565.2	Standard non polar	33892256
Kukoamine B,5TMS,isomer #26	C[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	5313.4	Standard polar	33892256
Kukoamine B,5TMS,isomer #27	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4952.7	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #27	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4443.7	Standard non polar	33892256
Kukoamine B,5TMS,isomer #27	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5351.7	Standard polar	33892256
Kukoamine B,5TMS,isomer #28	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4899.7	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #28	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4523.4	Standard non polar	33892256
Kukoamine B,5TMS,isomer #28	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5279.9	Standard polar	33892256
Kukoamine B,5TMS,isomer #29	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4786.5	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #29	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4334.0	Standard non polar	33892256
Kukoamine B,5TMS,isomer #29	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5864.0	Standard polar	33892256
Kukoamine B,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4855.2	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4228.3	Standard non polar	33892256
Kukoamine B,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	5654.3	Standard polar	33892256
Kukoamine B,5TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5129.3	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	4564.4	Standard non polar	33892256
Kukoamine B,5TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5546.2	Standard polar	33892256
Kukoamine B,5TMS,isomer #31	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5091.7	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #31	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	4615.8	Standard non polar	33892256
Kukoamine B,5TMS,isomer #31	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5482.4	Standard polar	33892256
Kukoamine B,5TMS,isomer #32	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4903.0	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #32	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4517.3	Standard non polar	33892256
Kukoamine B,5TMS,isomer #32	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5515.6	Standard polar	33892256
Kukoamine B,5TMS,isomer #33	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5081.1	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #33	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4623.4	Standard non polar	33892256
Kukoamine B,5TMS,isomer #33	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5552.8	Standard polar	33892256
Kukoamine B,5TMS,isomer #34	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	5127.1	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #34	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4570.6	Standard non polar	33892256
Kukoamine B,5TMS,isomer #34	C[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	5614.6	Standard polar	33892256
Kukoamine B,5TMS,isomer #35	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4889.1	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #35	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4524.9	Standard non polar	33892256
Kukoamine B,5TMS,isomer #35	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	5580.2	Standard polar	33892256
Kukoamine B,5TMS,isomer #36	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5104.5	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #36	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4617.5	Standard non polar	33892256
Kukoamine B,5TMS,isomer #36	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5646.1	Standard polar	33892256
Kukoamine B,5TMS,isomer #37	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	5155.1	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #37	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	4527.3	Standard non polar	33892256
Kukoamine B,5TMS,isomer #37	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	5414.9	Standard polar	33892256
Kukoamine B,5TMS,isomer #38	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	5088.1	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #38	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	4583.3	Standard non polar	33892256
Kukoamine B,5TMS,isomer #38	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	5350.4	Standard polar	33892256
Kukoamine B,5TMS,isomer #39	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4939.9	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #39	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4483.3	Standard non polar	33892256
Kukoamine B,5TMS,isomer #39	C[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5384.6	Standard polar	33892256
Kukoamine B,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	5167.5	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4557.0	Standard non polar	33892256
Kukoamine B,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	5237.4	Standard polar	33892256
Kukoamine B,5TMS,isomer #40	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5104.0	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #40	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4618.7	Standard non polar	33892256
Kukoamine B,5TMS,isomer #40	C[Si](C)(C)OC1=CC(CCC(=O)N(CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5646.1	Standard polar	33892256
Kukoamine B,5TMS,isomer #41	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5112.0	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #41	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	4617.4	Standard non polar	33892256
Kukoamine B,5TMS,isomer #41	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5583.8	Standard polar	33892256
Kukoamine B,5TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4962.9	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4429.4	Standard non polar	33892256
Kukoamine B,5TMS,isomer #5	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5275.5	Standard polar	33892256
Kukoamine B,5TMS,isomer #6	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4922.4	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #6	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4515.2	Standard non polar	33892256
Kukoamine B,5TMS,isomer #6	C[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5204.1	Standard polar	33892256
Kukoamine B,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4803.9	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4327.4	Standard non polar	33892256
Kukoamine B,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	5800.8	Standard polar	33892256
Kukoamine B,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5168.7	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	4556.8	Standard non polar	33892256
Kukoamine B,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)CCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	5237.1	Standard polar	33892256
Kukoamine B,5TMS,isomer #9	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4964.7	Semi standard non polar	33892256
Kukoamine B,5TMS,isomer #9	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4429.5	Standard non polar	33892256
Kukoamine B,5TMS,isomer #9	C[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	5275.3	Standard polar	33892256
Kukoamine B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5233.9	Semi standard non polar	33892256
Kukoamine B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5228.5	Semi standard non polar	33892256
Kukoamine B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5229.2	Semi standard non polar	33892256
Kukoamine B,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5234.2	Semi standard non polar	33892256
Kukoamine B,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5473.4	Semi standard non polar	33892256
Kukoamine B,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCN(CCCN)C(=O)CCC1=CC=C(O)C(O)=C1)CCCNC(=O)CCC1=CC=C(O)C(O)=C1	5303.4	Semi standard non polar	33892256
Kukoamine B,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCNCCCCN(CCCN)C(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5185.2	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5553.9	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5317.9	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5414.1	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5432.1	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5643.5	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5415.5	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5318.6	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5663.2	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5424.1	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5326.7	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)N(CCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5756.6	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5532.6	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5679.4	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5574.0	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)N(CCCCN(CCCN)C(=O)CCC1=CC=C(O)C(O)=C1)CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5381.6	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5430.6	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5663.0	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5328.3	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5424.0	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5532.7	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5513.1	Semi standard non polar	33892256
Kukoamine B,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5642.2	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5719.5	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5800.2	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5509.1	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5576.6	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)C=C1O	5903.2	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5794.3	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5703.8	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	5528.5	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5695.2	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5851.9	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5618.2	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5719.4	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5554.6	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5820.0	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5535.1	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5606.1	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)NCCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5887.7	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5777.2	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5686.1	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	5521.2	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	5800.6	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCNC(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5576.3	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5882.2	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5506.6	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	5888.7	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5777.5	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5686.1	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	5521.2	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCCNCCCNC(=O)CCC2=CC=C(O)C(O)=C2)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	5903.0	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCNC(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5793.4	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5703.4	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCN(CCCN(C(=O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	5527.5	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)N(CCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)CCCNC(=O)CCC1=CC=C(O)C(O)=C1	5917.5	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCN)CCCCNCCCN(C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5575.8	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)N(CCCNCCCCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1)C(=O)CCC1=CC=C(O)C(O)=C1	5819.4	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)NCCCN(CCCCN(CCCN(C(=O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCC1=CC=C(O)C(O)=C1	5748.3	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5630.4	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)N(CCCN)CCCCNCCCNC(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5694.2	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCN(CCCCNCCCNC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5851.5	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)N(CCCNCCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5555.4	Semi standard non polar	33892256
Kukoamine B,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)NCCCN(CCCCN(CCCN)C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5618.0	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 - Kukoamine B GC-MS (Non-derivatized) - 70eV, Positive	splash10-015l-5963000000-6cf22cd5e0efe5a29fef	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (2 TMS) - 70eV, Positive	splash10-0a5i-9147208000-1de82300e41e9184a310	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine B GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	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 - Kukoamine B 10V, Positive-QTOF	splash10-02u0-1437090000-b75a57f487e9cdb27abe	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 20V, Positive-QTOF	splash10-0uxu-5978030000-ee51eb6e2bcd62f4939b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 40V, Positive-QTOF	splash10-0pdu-7931000000-723fc654a46c6cc6f164	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 10V, Negative-QTOF	splash10-004i-0101090000-af5a80b26f35ccc9af44	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 20V, Negative-QTOF	splash10-017r-1639450000-3baf033a1c6622dccf05	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 40V, Negative-QTOF	splash10-055u-6956000000-991126127d8ef083c080	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 10V, Positive-QTOF	splash10-03e9-0001190000-13935473d2f682a82422	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 20V, Positive-QTOF	splash10-03mi-0109550000-fee8c993860b233bd728	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 40V, Positive-QTOF	splash10-0umi-0945000000-3cc28e012a1f439e8dc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 10V, Negative-QTOF	splash10-004i-0000090000-02d9c70ee7c02313c284	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 20V, Negative-QTOF	splash10-00vi-0529550000-760d73bc21450a7fb447	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine B 40V, Negative-QTOF	splash10-052b-0907000000-2222b1501a3b3939e2d2	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C17616

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10346914

PDB ID

Not Available

ChEBI ID

81221

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

Ponasik JA, Strickland C, Faerman C, Savvides S, Karplus PA, Ganem B: Kukoamine A and other hydrophobic acylpolyamines: potent and selective inhibitors of Crithidia fasciculata trypanothione reductase. Biochem J. 1995 Oct 15;311 ( Pt 2):371-5. [PubMed:7487870 ]

Showing metabocard for Kukoamine B (HMDB0060525)

MOL for HMDB0060525 (Kukoamine B)

3D MOL for HMDB0060525 (Kukoamine B)

3D SDF for HMDB0060525 (Kukoamine B)

3D-SDF for HMDB0060525 (Kukoamine B)

PDB for HMDB0060525 (Kukoamine B)

3D PDB for HMDB0060525 (Kukoamine B)

SMILES for HMDB0060525 (Kukoamine B)

INCHI for HMDB0060525 (Kukoamine B)

Structure for HMDB0060525 (Kukoamine B)

3D Structure for HMDB0060525 (Kukoamine B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra