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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:31 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030392

Secondary Accession Numbers

HMDB30392

Metabolite Identification

Common Name

Kukoamine A

Description

Kukoamine A belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review a significant number of articles have been published on Kukoamine A.

Structure

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

  Mrv0541 05061305122D          

 38 39  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22  6  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 19  1  0  0  0  0
 25 23  2  0  0  0  0
 26 20  1  0  0  0  0
 26 24  2  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 14  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 31 27  2  0  0  0  0
 32 18  1  0  0  0  0
 32 28  2  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
M  END

HMDB0030392
     RDKit          3D
Kukoamine A
 80 81  0  0  0  0  0  0  0  0999 V2000
   -6.3251    1.3857   -0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973    0.3474    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7383    0.5744    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9963    1.2253    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6783    0.4030   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6152   -0.5548    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2763   -1.3306   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0514   -1.2078   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7402   -2.0141   -2.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1302   -0.2652   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8601   -0.0926   -3.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4485    0.5315   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -0.8524    0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725   -1.2143   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -0.4806   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.7943    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -0.0744    0.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -0.5390   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.2972   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.1425    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    1.0503    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    0.6000    0.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.6627    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -1.0473   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -0.0886   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.1743    0.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506   -0.5980    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -1.9659    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -0.1967    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    1.0837    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369    0.9238    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    1.3676   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    1.1696   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8427    0.5037   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    0.2939   -2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2658    0.0361   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4836   -0.6278   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623    0.2540    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    2.2409   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0458   -0.3795    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802    1.1798    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7955    2.2564    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6846    1.3573    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8056   -0.6677    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9884   -2.0556   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5260   -1.8686   -3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2092    0.5712   -4.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7209    1.2713   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523   -1.0312   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -2.3121   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -0.9304   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    0.5765   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -0.5166    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -1.8898    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.9563    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.4486   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -1.5855   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.0564   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    1.3960   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -0.9019    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.5171    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    1.0819    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    2.0518    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    1.3260    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -0.5539    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -1.4862    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -1.1279   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -2.0914   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    0.8953   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -0.4992   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802   -2.5424    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152   -1.0089    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546    0.0067    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0123    1.4160    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544    1.8765    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    1.9203   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341    1.5275   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577    0.6156   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8018   -0.9762    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663   -0.0983    1.8366 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  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
 12  5  1  0
 38 31  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 28 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

  Mrv0541 05061305122D          

 38 39  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22  6  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 19  1  0  0  0  0
 25 23  2  0  0  0  0
 26 20  1  0  0  0  0
 26 24  2  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 14  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 31 27  2  0  0  0  0
 32 18  1  0  0  0  0
 32 28  2  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030392

> <DATABASE_NAME>
hmdb

> <SMILES>
O\C(CCC1=CC(O)=C(O)C=C1)=N/CCCNCCCCNCCC\N=C(/O)CCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)

> <INCHI_KEY>
IOLDDENZPBFBHV-UHFFFAOYSA-N

> <FORMULA>
C28H42N4O6

> <MOLECULAR_WEIGHT>
530.6563

> <EXACT_MASS>
530.310435096

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
62.1288355308615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-3-(3,4-dihydroxyphenyl)-N-(3-{[4-({3-[(Z)-[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino]propyl}amino)butyl]amino}propyl)propimidic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
-1.6893248818899154

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
7.648368417977821

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.056652001570929

> <JCHEM_PKA_STRONGEST_BASIC>
13.04490368540411

> <JCHEM_POLAR_SURFACE_AREA>
170.16

> <JCHEM_REFRACTIVITY>
149.0586

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-3-(3,4-dihydroxyphenyl)-N-(3-{[4-({3-[(Z)-[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino]propyl}amino)butyl]amino}propyl)propimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030392
     RDKit          3D
Kukoamine A
 80 81  0  0  0  0  0  0  0  0999 V2000
   -6.3251    1.3857   -0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973    0.3474    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7383    0.5744    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9963    1.2253    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6783    0.4030   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6152   -0.5548    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2763   -1.3306   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0514   -1.2078   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7402   -2.0141   -2.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1302   -0.2652   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8601   -0.0926   -3.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4485    0.5315   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -0.8524    0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725   -1.2143   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -0.4806   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.7943    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -0.0744    0.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -0.5390   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.2972   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.1425    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    1.0503    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    0.6000    0.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.6627    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -1.0473   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -0.0886   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.1743    0.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506   -0.5980    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -1.9659    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -0.1967    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    1.0837    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369    0.9238    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    1.3676   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    1.1696   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8427    0.5037   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    0.2939   -2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2658    0.0361   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4836   -0.6278   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623    0.2540    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    2.2409   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0458   -0.3795    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802    1.1798    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7955    2.2564    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6846    1.3573    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8056   -0.6677    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9884   -2.0556   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5260   -1.8686   -3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2092    0.5712   -4.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7209    1.2713   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523   -1.0312   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -2.3121   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -0.9304   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    0.5765   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -0.5166    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -1.8898    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.9563    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.4486   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -1.5855   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.0564   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    1.3960   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -0.9019    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.5171    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    1.0819    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    2.0518    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    1.3260    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -0.5539    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -1.4862    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -1.1279   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -2.0914   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    0.8953   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -0.4992   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802   -2.5424    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152   -1.0089    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546    0.0067    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0123    1.4160    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544    1.8765    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    1.9203   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341    1.5275   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577    0.6156   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8018   -0.9762    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663   -0.0983    1.8366 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  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
 12  5  1  0
 38 31  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 28 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                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.335   9.240   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      10.669   9.240   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -6.668   8.470   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -16.004   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.338  13.090   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1   14                                                       
CONECT    3   15   17                                                       
CONECT    4   16   18                                                       
CONECT    5    9   21                                                       
CONECT    6   10   22                                                       
CONECT    7   11   21                                                       
CONECT    8   12   22                                                       
CONECT    9    5   23                                                       
CONECT   10    6   24                                                       
CONECT   11    7   27                                                       
CONECT   12    8   28                                                       
CONECT   13    1   29                                                       
CONECT   14    2   30                                                       
CONECT   15    3   29                                                       
CONECT   16    4   30                                                       
CONECT   17    3   31                                                       
CONECT   18    4   32                                                       
CONECT   19   21   25                                                       
CONECT   20   22   26                                                       
CONECT   21    5    7   19                                                  
CONECT   22    6    8   20                                                  
CONECT   23    9   25   33                                                  
CONECT   24   10   26   34                                                  
CONECT   25   19   23   35                                                  
CONECT   26   20   24   36                                                  
CONECT   27   11   31   37                                                  
CONECT   28   12   32   38                                                  
CONECT   29   13   15                                                       
CONECT   30   14   16                                                       
CONECT   31   17   27                                                       
CONECT   32   18   28                                                       
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   28                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

COMPND    HMDB0030392
HETATM    1  O1  UNL     1      -6.325   1.386  -0.460  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.797   0.347   0.324  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.738   0.574   1.419  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.996   1.225   0.912  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.678   0.403  -0.088  1.00  0.00           C  
HETATM    6  C5  UNL     1     -10.615  -0.555   0.310  1.00  0.00           C  
HETATM    7  C6  UNL     1     -11.276  -1.331  -0.594  1.00  0.00           C  
HETATM    8  C7  UNL     1     -11.051  -1.208  -1.959  1.00  0.00           C  
HETATM    9  O2  UNL     1     -11.740  -2.014  -2.861  1.00  0.00           O  
HETATM   10  C8  UNL     1     -10.130  -0.265  -2.344  1.00  0.00           C  
HETATM   11  O3  UNL     1      -9.860  -0.093  -3.692  1.00  0.00           O  
HETATM   12  C9  UNL     1      -9.449   0.532  -1.446  1.00  0.00           C  
HETATM   13  N1  UNL     1      -6.395  -0.852   0.082  1.00  0.00           N  
HETATM   14  C10 UNL     1      -5.473  -1.214  -0.960  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.155  -0.481  -0.797  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.496  -0.794   0.517  1.00  0.00           C  
HETATM   17  N2  UNL     1      -2.270  -0.074   0.645  1.00  0.00           N  
HETATM   18  C13 UNL     1      -1.282  -0.539  -0.274  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.038   0.297  -0.066  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.475   0.142   1.354  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.704   1.050   1.435  1.00  0.00           C  
HETATM   22  N3  UNL     1       2.653   0.600   0.460  1.00  0.00           N  
HETATM   23  C17 UNL     1       3.267  -0.663   0.746  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.185  -1.047  -0.372  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.295  -0.089  -0.650  1.00  0.00           C  
HETATM   26  N4  UNL     1       6.201   0.174   0.399  1.00  0.00           N  
HETATM   27  C20 UNL     1       6.751  -0.598   1.238  1.00  0.00           C  
HETATM   28  O4  UNL     1       6.408  -1.966   1.116  1.00  0.00           O  
HETATM   29  C21 UNL     1       7.684  -0.197   2.294  1.00  0.00           C  
HETATM   30  C22 UNL     1       8.413   1.084   2.017  1.00  0.00           C  
HETATM   31  C23 UNL     1       9.237   0.924   0.799  1.00  0.00           C  
HETATM   32  C24 UNL     1       8.868   1.368  -0.445  1.00  0.00           C  
HETATM   33  C25 UNL     1       9.650   1.170  -1.572  1.00  0.00           C  
HETATM   34  C26 UNL     1      10.843   0.504  -1.441  1.00  0.00           C  
HETATM   35  O5  UNL     1      11.635   0.294  -2.548  1.00  0.00           O  
HETATM   36  C27 UNL     1      11.266   0.036  -0.212  1.00  0.00           C  
HETATM   37  O6  UNL     1      12.484  -0.628  -0.155  1.00  0.00           O  
HETATM   38  C28 UNL     1      10.462   0.254   0.869  1.00  0.00           C  
HETATM   39  H1  UNL     1      -6.851   2.241  -0.558  1.00  0.00           H  
HETATM   40  H2  UNL     1      -8.046  -0.380   1.897  1.00  0.00           H  
HETATM   41  H3  UNL     1      -7.280   1.180   2.252  1.00  0.00           H  
HETATM   42  H4  UNL     1      -8.795   2.256   0.553  1.00  0.00           H  
HETATM   43  H5  UNL     1      -9.685   1.357   1.792  1.00  0.00           H  
HETATM   44  H6  UNL     1     -10.806  -0.668   1.353  1.00  0.00           H  
HETATM   45  H7  UNL     1     -11.988  -2.056  -0.273  1.00  0.00           H  
HETATM   46  H8  UNL     1     -11.526  -1.869  -3.847  1.00  0.00           H  
HETATM   47  H9  UNL     1      -9.209   0.571  -4.044  1.00  0.00           H  
HETATM   48  H10 UNL     1      -8.721   1.271  -1.789  1.00  0.00           H  
HETATM   49  H11 UNL     1      -5.852  -1.031  -1.977  1.00  0.00           H  
HETATM   50  H12 UNL     1      -5.303  -2.312  -0.874  1.00  0.00           H  
HETATM   51  H13 UNL     1      -3.487  -0.930  -1.592  1.00  0.00           H  
HETATM   52  H14 UNL     1      -4.226   0.577  -1.046  1.00  0.00           H  
HETATM   53  H15 UNL     1      -4.148  -0.517   1.382  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.301  -1.890   0.520  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.435   0.956   0.471  1.00  0.00           H  
HETATM   56  H18 UNL     1      -1.537  -0.449  -1.339  1.00  0.00           H  
HETATM   57  H19 UNL     1      -1.008  -1.586  -0.052  1.00  0.00           H  
HETATM   58  H20 UNL     1       0.749   0.056  -0.807  1.00  0.00           H  
HETATM   59  H21 UNL     1      -0.259   1.396  -0.191  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.736  -0.902   1.582  1.00  0.00           H  
HETATM   61  H23 UNL     1      -0.352   0.517   2.012  1.00  0.00           H  
HETATM   62  H24 UNL     1       2.099   1.082   2.471  1.00  0.00           H  
HETATM   63  H25 UNL     1       1.341   2.052   1.114  1.00  0.00           H  
HETATM   64  H26 UNL     1       3.334   1.326   0.172  1.00  0.00           H  
HETATM   65  H27 UNL     1       3.799  -0.554   1.715  1.00  0.00           H  
HETATM   66  H28 UNL     1       2.527  -1.486   0.857  1.00  0.00           H  
HETATM   67  H29 UNL     1       3.606  -1.128  -1.350  1.00  0.00           H  
HETATM   68  H30 UNL     1       4.575  -2.091  -0.245  1.00  0.00           H  
HETATM   69  H31 UNL     1       4.905   0.895  -1.028  1.00  0.00           H  
HETATM   70  H32 UNL     1       5.904  -0.499  -1.509  1.00  0.00           H  
HETATM   71  H33 UNL     1       6.180  -2.542   1.893  1.00  0.00           H  
HETATM   72  H34 UNL     1       8.415  -1.009   2.544  1.00  0.00           H  
HETATM   73  H35 UNL     1       7.055   0.007   3.221  1.00  0.00           H  
HETATM   74  H36 UNL     1       9.012   1.416   2.895  1.00  0.00           H  
HETATM   75  H37 UNL     1       7.654   1.877   1.820  1.00  0.00           H  
HETATM   76  H38 UNL     1       7.948   1.920  -0.606  1.00  0.00           H  
HETATM   77  H39 UNL     1       9.334   1.528  -2.527  1.00  0.00           H  
HETATM   78  H40 UNL     1      11.358   0.616  -3.451  1.00  0.00           H  
HETATM   79  H41 UNL     1      12.802  -0.976   0.752  1.00  0.00           H  
HETATM   80  H42 UNL     1      10.766  -0.098   1.837  1.00  0.00           H  
CONECT    1    2   39
CONECT    2    3   13   13
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    6   12
CONECT    6    7   44
CONECT    7    8    8   45
CONECT    8    9   10
CONECT    9   46
CONECT   10   11   12   12
CONECT   11   47
CONECT   12   48
CONECT   13   14
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   27
CONECT   27   28   29
CONECT   28   71
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

HMDB0030392
     RDKit          3D
Kukoamine A
 80 81  0  0  0  0  0  0  0  0999 V2000
   -6.3251    1.3857   -0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7973    0.3474    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7383    0.5744    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9963    1.2253    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6783    0.4030   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6152   -0.5548    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2763   -1.3306   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0514   -1.2078   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7402   -2.0141   -2.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1302   -0.2652   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8601   -0.0926   -3.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4485    0.5315   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -0.8524    0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4725   -1.2143   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546   -0.4806   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -0.7943    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -0.0744    0.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -0.5390   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.2972   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    0.1425    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    1.0503    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    0.6000    0.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.6627    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -1.0473   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -0.0886   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    0.1743    0.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506   -0.5980    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082   -1.9659    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -0.1967    2.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    1.0837    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369    0.9238    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    1.3676   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    1.1696   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8427    0.5037   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    0.2939   -2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2658    0.0361   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4836   -0.6278   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623    0.2540    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    2.2409   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0458   -0.3795    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802    1.1798    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7955    2.2564    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6846    1.3573    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8056   -0.6677    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9884   -2.0556   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5260   -1.8686   -3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2092    0.5712   -4.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7209    1.2713   -1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8523   -1.0312   -1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -2.3121   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -0.9304   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    0.5765   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -0.5166    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007   -1.8898    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.9563    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -0.4486   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -1.5855   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    0.0564   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588    1.3960   -0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -0.9019    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518    0.5171    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    1.0819    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    2.0518    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    1.3260    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987   -0.5539    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -1.4862    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -1.1279   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -2.0914   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    0.8953   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -0.4992   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802   -2.5424    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152   -1.0089    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0546    0.0067    3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0123    1.4160    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6544    1.8765    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    1.9203   -0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3341    1.5275   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577    0.6156   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8018   -0.9762    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7663   -0.0983    1.8366 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  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
 12  5  1  0
 38 31  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 28 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

Value	Source
1,14-Bis(dihydrocaffeoyl)spermine	HMDB
N(1),N(12)-Bis(dihydrocaffeoyl)spermine	HMDB

Chemical Formula

C₂₈H₄₂N₄O₆

Average Molecular Weight

530.6563

Monoisotopic Molecular Weight

530.310435096

IUPAC Name

(Z)-3-(3,4-dihydroxyphenyl)-N-(3-{[4-({3-[(Z)-[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino]propyl}amino)butyl]amino}propyl)propimidic acid

Traditional Name

(Z)-3-(3,4-dihydroxyphenyl)-N-(3-{[4-({3-[(Z)-[3-(3,4-dihydroxyphenyl)-1-hydroxypropylidene]amino]propyl}amino)butyl]amino}propyl)propimidic acid

CAS Registry Number

75288-96-9

SMILES

O\C(CCC1=CC(O)=C(O)C=C1)=N/CCCNCCCCNCCC\N=C(/O)CCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)

InChI Key

IOLDDENZPBFBHV-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
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Secondary amine
Secondary aliphatic amine
Amine
Organonitrogen compound
Organooxygen compound
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:81220 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030392)
Cytoplasm (HMDB: HMDB0030392)

Source

Endogenous

Endogenous (HMDB: HMDB0030392)

Exogenous

Food

Food (HMDB: HMDB0030392)

Exogenous (HMDB: HMDB0030392)

Process

Not Available

Role

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	0.019 g/L	ALOGPS
logP	2.24	ALOGPS
logP	-1.7	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.06	ChemAxon
pKa (Strongest Basic)	13.04	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	170.16 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	149.06 m³·mol⁻¹	ChemAxon
Polarizability	62.13 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]+	224.936	31661259
DarkChem	[M-H]-	214.31	31661259
DeepCCS	[M+H]+	228.682	30932474
DeepCCS	[M-H]-	226.324	30932474
DeepCCS	[M-2H]-	259.21	30932474
DeepCCS	[M+Na]+	234.776	30932474
AllCCS	[M+H]+	221.7	32859911
AllCCS	[M+H-H2O]+	220.5	32859911
AllCCS	[M+NH4]+	222.9	32859911
AllCCS	[M+Na]+	223.2	32859911
AllCCS	[M-H]-	211.5	32859911
AllCCS	[M+Na-2H]-	214.3	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kukoamine A	O\C(CCC1=CC(O)=C(O)C=C1)=N/CCCNCCCCNCCC\N=C(/O)CCC1=CC(O)=C(O)C=C1	5199.3	Standard polar	33892256
Kukoamine A	O\C(CCC1=CC(O)=C(O)C=C1)=N/CCCNCCCCNCCC\N=C(/O)CCC1=CC(O)=C(O)C=C1	4144.7	Standard non polar	33892256
Kukoamine A	O\C(CCC1=CC(O)=C(O)C=C1)=N/CCCNCCCCNCCC\N=C(/O)CCC1=CC(O)=C(O)C=C1	4903.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kukoamine A,1TMS,isomer #1	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	5046.3	Semi standard non polar	33892256
Kukoamine A,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5127.7	Semi standard non polar	33892256
Kukoamine A,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)C=C1O	5145.7	Semi standard non polar	33892256
Kukoamine A,1TMS,isomer #4	C[Si](C)(C)N(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	5206.4	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #1	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	4906.2	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	5020.9	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #11	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCN(CCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	5072.0	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #12	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)=CC=C1O	5072.0	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4986.4	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	5074.4	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O	5074.4	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #16	C[Si](C)(C)N(CCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	5170.2	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #2	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	4886.9	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #3	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O)C(O)=C1)O[Si](C)(C)C	4804.0	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #4	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4904.8	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #5	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4886.1	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #6	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4999.5	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #7	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	5002.7	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4971.7	Semi standard non polar	33892256
Kukoamine A,2TMS,isomer #9	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4956.4	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #1	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	4792.7	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #10	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4840.4	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #11	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4850.4	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #12	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O)C(O)=C1)O[Si](C)(C)C)[Si](C)(C)C	4788.3	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #13	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4793.8	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #14	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4853.9	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #15	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4862.0	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #16	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4841.4	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #17	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4852.0	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #18	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C	4981.5	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4916.8	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #2	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	4665.3	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #20	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4904.5	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4914.4	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4914.6	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #23	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4907.8	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4970.1	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	4969.7	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #26	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCN(CCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	5031.0	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCN(CCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)C=C1O	4923.0	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	5023.1	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #3	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4843.4	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #4	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4815.8	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #5	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4855.4	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #6	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4863.3	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #7	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	4637.0	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #8	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4808.4	Semi standard non polar	33892256
Kukoamine A,3TMS,isomer #9	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4787.9	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #1	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	4631.6	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #10	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4825.2	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #11	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4809.1	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #12	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4813.3	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #13	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4786.0	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #14	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4792.9	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #15	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C	4854.6	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #16	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	4658.6	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #17	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O)C(O)=C1)O[Si](C)(C)C)[Si](C)(C)C	4663.6	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #18	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C)[Si](C)(C)C	4663.6	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #19	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4796.1	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #2	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1	4820.0	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #20	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4782.9	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #21	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4789.8	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #22	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4761.9	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #23	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4770.9	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #24	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C	4845.3	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #25	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCN(CCC/N=C(/CCC1=CC=C(O)C(O)=C1)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4841.2	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #26	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4797.1	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #27	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4804.8	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #28	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C	4853.7	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #29	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C	4845.6	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #3	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1	4792.4	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4918.5	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCNCCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4895.7	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCN(CCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)C=C1O	4896.0	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #33	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCN(CCCCNCCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4885.2	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #34	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCN(CCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)=CC=C1O	4885.2	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4902.3	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #36	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCN(CCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4905.4	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #37	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	4962.4	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #38	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCN(CCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	4906.2	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #4	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4795.2	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #5	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C	4803.0	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #6	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	4747.3	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #7	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	4696.8	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #8	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O)C(O)=C1)O[Si](C)(C)C)[Si](C)(C)C	4684.4	Semi standard non polar	33892256
Kukoamine A,4TMS,isomer #9	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C)[Si](C)(C)C	4684.5	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #1	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	4724.2	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #10	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C	4843.7	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #11	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C)[Si](C)(C)C	4724.7	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #12	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C)[Si](C)(C)C	4691.6	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #13	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C)[Si](C)(C)C	4691.2	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #14	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCN(CCC/N=C(/CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4742.1	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #15	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4803.0	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #16	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4808.5	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #17	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C	4799.7	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #18	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C	4784.3	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #19	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C)[Si](C)(C)C	4666.1	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #2	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	4689.7	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #20	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCN(CCC/N=C(/CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4724.1	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #21	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4776.0	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #22	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4783.8	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #23	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)[Si](C)(C)C	4780.7	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #24	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)[Si](C)(C)C	4770.1	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #25	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCN(CCC/N=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	4842.3	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #26	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCN(CCC/N=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	4905.9	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #27	C[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCN(CCC/N=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	4899.8	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #28	C[Si](C)(C)OC1=CC(CC/C(O)=N/CCCN(CCCCN(CCC/N=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	4894.1	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #3	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O)C(O)=C1)O[Si](C)(C)C)[Si](C)(C)C	4688.5	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #4	C[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C)[Si](C)(C)C	4687.9	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #5	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4800.5	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #6	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4799.3	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #7	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C	4804.9	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #8	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4776.5	Semi standard non polar	33892256
Kukoamine A,5TMS,isomer #9	C[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	4784.2	Semi standard non polar	33892256
Kukoamine A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	5314.8	Semi standard non polar	33892256
Kukoamine A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)=CC=C1O	5353.8	Semi standard non polar	33892256
Kukoamine A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)C=C1O	5373.8	Semi standard non polar	33892256
Kukoamine A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	5417.4	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	5436.0	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	5508.4	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(CC/C(O)=N/CCCN(CCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5525.8	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	5526.0	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5521.9	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5540.4	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCN(CCC/N=C(\O)CCC2=CC=C(O)C(O)=C2)[Si](C)(C)C(C)(C)C)C=C1O	5540.4	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	5632.2	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	5405.6	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	5324.5	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5434.9	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5405.6	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5465.4	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5473.4	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	5496.9	Semi standard non polar	33892256
Kukoamine A,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCNCCC/N=C(\O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	5470.7	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1	5540.2	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5525.7	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5538.6	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(/CCC1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5477.5	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	5544.3	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	5549.7	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C	5563.0	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	5527.3	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	5538.7	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCN(CCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5650.1	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCNCCC/N=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	5655.3	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	5414.9	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCNCCC/N=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	5626.9	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCNCCC/N=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	5638.8	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCN(CCC/N=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	5638.7	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(CC/C(O)=N/CCCNCCCCN(CCC/N=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	5612.3	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCNCCC/N=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	5654.7	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCN(CCC/N=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	5654.8	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(CC/C(O)=N/CCCN(CCCCN(CCC/N=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	5696.4	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCNCCCCN(CCC/N=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	5663.8	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(CC/C(O)=N/CCCN(CCCCN(CCC/N=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	5702.8	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5584.8	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5548.7	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=N\CCCN(CCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5548.6	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=N\CCCNCCCCN(CCC/N=C(\O)CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	5561.5	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O)=C1)=N\CCCNCCCCNCCC/N=C(/CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	5368.1	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	5548.3	Semi standard non polar	33892256
Kukoamine A,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O/C(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCNCCCCNCCC/N=C(\O)CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5509.6	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2954000000-37b0ec505af7dfa12c6c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (2 TMS) - 70eV, Positive	splash10-00di-1197103000-1bcb7e14378d31d9ebb9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kukoamine A GC-MS (TMS_3_3) - 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 A 10V, Positive-QTOF	splash10-0159-0429050000-8bc2a3732f1b2d941642	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 20V, Positive-QTOF	splash10-00kb-1923000000-1675c9169b56308acf7a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 40V, Positive-QTOF	splash10-0012-1910000000-5476252d1b4d251f74cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 10V, Negative-QTOF	splash10-004i-0201090000-ea9b4fb04a101fdc478d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 20V, Negative-QTOF	splash10-02e9-0916060000-b1cd51202f6127821e05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 40V, Negative-QTOF	splash10-000x-6910000000-1769074ddb3c1e6541f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 10V, Negative-QTOF	splash10-03di-0001090000-91f804bcf4abc34178ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 20V, Negative-QTOF	splash10-0079-1905440000-d92f8187c58d4da7f5bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 40V, Negative-QTOF	splash10-00dr-5905300000-d0b8ff52d40c83eb7ef6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 10V, Positive-QTOF	splash10-001i-0100090000-031eaa37e8e421a1c9e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 20V, Positive-QTOF	splash10-0il9-0322790000-021d373700c78b6c7fa0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kukoamine A 40V, Positive-QTOF	splash10-05fr-0912100000-62b15164220b00ca05ff	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318865

PDB ID

Not Available

ChEBI ID

227037

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Kukoamine A (HMDB0030392)

MOL for HMDB0030392 (Kukoamine A)

3D MOL for HMDB0030392 (Kukoamine A)

3D SDF for HMDB0030392 (Kukoamine A)

3D-SDF for HMDB0030392 (Kukoamine A)

PDB for HMDB0030392 (Kukoamine A)

3D PDB for HMDB0030392 (Kukoamine A)

SMILES for HMDB0030392 (Kukoamine A)

INCHI for HMDB0030392 (Kukoamine A)

Structure for HMDB0030392 (Kukoamine A)

3D Structure for HMDB0030392 (Kukoamine A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra