NP-MRD: Showing NP-Card for Tumonic acid C (NP0001587)

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Record Information

Version

2.0

Created at

2020-09-23 01:57:36 UTC

Updated at

2021-08-10 02:55:28 UTC

NP-MRD ID

NP0001587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tumonic acid C

Provided By

NPAtlas

Description

(2S)-2-{[(2R)-2-[(2S)-1-[(2R,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylbutanoyl]oxy}propanoic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Tumonic acid C is found in Lyngbya majuscula. Based on a literature review very few articles have been published on (2S)-2-{[(2R)-2-[(2S)-1-[(2R,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylbutanoyl]oxy}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

 81 81  0  0  0  0            999 V2000
   10.0272    0.8667   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    1.4192   -2.1570 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8234    1.9677   -1.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2631    0.9239   -0.3051 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6229   -0.2209   -1.0279 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4754    0.1758   -1.9132 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758    0.8392   -1.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8399   -0.0547   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -0.4377   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.0474   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -1.3321    1.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1195   -1.6493    1.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.7245    1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5125    0.5450    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -0.4819    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.7371    1.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -1.5168    0.8253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -2.9288    0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1972   -3.5979    1.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9308   -2.8170    0.0156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4532   -1.4113    0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3734   -0.5535    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    0.0025    2.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -0.3127    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    0.4838    1.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2210    1.5272    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    2.2940    1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    1.7355   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754    2.7554   -1.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4809    3.6566   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    2.1940   -2.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8882    2.9791   -3.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157    0.8414   -3.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -0.4549    1.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3331   -1.2301    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041   -1.4500    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -0.2049   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1496    1.4539   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9327    0.9564   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    0.6906   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    2.2743   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    2.4968   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191    2.7314   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    1.3708    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    0.4840    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -0.9188   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -0.8333   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -0.7896   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    0.7607   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    1.2432   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.7308   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -0.4353    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -0.1256   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    1.1419   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.4476   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -2.3112    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -2.3551    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.4378    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.7342    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    1.3853    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.2795    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -3.0508    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -3.3301    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -3.3998    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -4.6462    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -3.2145   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -2.8375    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -0.9505   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696    0.9001    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    3.3488   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    3.2221   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    3.6519   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    4.6794   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5261    0.2222   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3948    0.1227    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4250   -1.3208    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -2.2589    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   -0.7610   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756   -2.0675    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -0.8772    3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -2.1245    3.3125 H   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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 21 17  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  6  0  0  0
 12 57  1  0  0  0  0
 13 58  1  1  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  6  0  0  0
 25 69  1  1  0  0  0
 29 70  1  1  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  1  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
M  END

     RDKit          3D

 81 81  0  0  0  0  0  0  0  0999 V2000
   10.0272    0.8667   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    1.4192   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8234    1.9677   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.9239   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -0.2209   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.1758   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    0.8392   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -0.0547   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -0.4377   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.0474   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -1.3321    1.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1195   -1.6493    1.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.7245    1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5125    0.5450    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -0.4819    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.7371    1.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -1.5168    0.8253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -2.9288    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -3.5979    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -2.8170    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -1.4113    0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3734   -0.5535    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    0.0025    2.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -0.3127    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    0.4838    1.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2210    1.5272    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    2.2940    1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    1.7355   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754    2.7554   -1.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4809    3.6566   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    2.1940   -2.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8882    2.9791   -3.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157    0.8414   -3.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -0.4549    1.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3331   -1.2301    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041   -1.4500    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -0.2049   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1496    1.4539   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9327    0.9564   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    0.6906   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    2.2743   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    2.4968   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191    2.7314   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    1.3708    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    0.4840    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -0.9188   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -0.8333   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -0.7896   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    0.7607   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    1.2432   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.7308   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -0.4353    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -0.1256   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    1.1419   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.4476   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -2.3112    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -2.3551    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.4378    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.7342    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    1.3853    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.2795    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -3.0508    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -3.3301    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -3.3998    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -4.6462    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -3.2145   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -2.8375    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -0.9505   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696    0.9001    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    3.3488   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    3.2221   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    3.6519   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    4.6794   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5261    0.2222   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3948    0.1227    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4250   -1.3208    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -2.2589    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   -0.7610   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756   -2.0675    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -0.8772    3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -2.1245    3.3125 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 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  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 21 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  6
 12 57  1  0
 13 58  1  1
 14 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  6
 25 69  1  1
 29 70  1  1
 30 71  1  0
 30 72  1  0
 30 73  1  0
 33 74  1  0
 34 75  1  1
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
M  END


  Mrv1652307012117043D          

 81 81  0  0  0  0            999 V2000
   10.0272    0.8667   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    1.4192   -2.1570 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8234    1.9677   -1.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2631    0.9239   -0.3051 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6229   -0.2209   -1.0279 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4754    0.1758   -1.9132 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758    0.8392   -1.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8399   -0.0547   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -0.4377   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.0474   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -1.3321    1.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1195   -1.6493    1.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.7245    1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5125    0.5450    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -0.4819    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.7371    1.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -1.5168    0.8253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -2.9288    0.9685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1972   -3.5979    1.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9308   -2.8170    0.0156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4532   -1.4113    0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3734   -0.5535    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    0.0025    2.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -0.3127    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    0.4838    1.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2210    1.5272    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    2.2940    1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    1.7355   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754    2.7554   -1.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4809    3.6566   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    2.1940   -2.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8882    2.9791   -3.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157    0.8414   -3.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -0.4549    1.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3331   -1.2301    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041   -1.4500    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -0.2049   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1496    1.4539   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9327    0.9564   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    0.6906   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    2.2743   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    2.4968   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191    2.7314   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    1.3708    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    0.4840    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -0.9188   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -0.8333   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -0.7896   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    0.7607   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    1.2432   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.7308   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -0.4353    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -0.1256   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    1.1419   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.4476   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -2.3112    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -2.3551    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.4378    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.7342    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    1.3853    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.2795    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -3.0508    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -3.3301    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -3.3998    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -4.6462    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -3.2145   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -2.8375    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -0.9505   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696    0.9001    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    3.3488   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    3.2221   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    3.6519   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    4.6794   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5261    0.2222   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3948    0.1227    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4250   -1.3208    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -2.2589    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   -0.7610   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756   -2.0675    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -0.8772    3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -2.1245    3.3125 H   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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 21 17  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  6  0  0  0
 12 57  1  0  0  0  0
 13 58  1  1  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  6  0  0  0
 25 69  1  1  0  0  0
 29 70  1  1  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  1  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(OC(=O)[C@]([H])(OC(=O)[C@@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO8/c1-7-8-9-10-11-12-14-18(4)22(29)19(5)24(30)28-16-13-15-21(28)26(33)36-23(17(2)3)27(34)35-20(6)25(31)32/h14,17,19-23,29H,7-13,15-16H2,1-6H3,(H,31,32)/b18-14+/t19-,20+,21+,22-,23-/m1/s1

> <INCHI_KEY>
JMMSUMNUHPWPOM-OTXNQVFESA-N

> <FORMULA>
C27H45NO8

> <MOLECULAR_WEIGHT>
511.656

> <EXACT_MASS>
511.314517413

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
56.835805163414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2R)-2-[(2S)-1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylbutanoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.836755418999999

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.154888885314303

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5361048638433963

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2454296668415918

> <JCHEM_POLAR_SURFACE_AREA>
130.44

> <JCHEM_REFRACTIVITY>
134.69149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R)-2-[(2S)-1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylbutanoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 81  0  0  0  0  0  0  0  0999 V2000
   10.0272    0.8667   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    1.4192   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8234    1.9677   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.9239   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -0.2209   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.1758   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    0.8392   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -0.0547   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -0.4377   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.0474   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -1.3321    1.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1195   -1.6493    1.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.7245    1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5125    0.5450    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -0.4819    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.7371    1.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -1.5168    0.8253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -2.9288    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -3.5979    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -2.8170    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -1.4113    0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3734   -0.5535    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    0.0025    2.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -0.3127    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    0.4838    1.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2210    1.5272    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    2.2940    1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    1.7355   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754    2.7554   -1.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4809    3.6566   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    2.1940   -2.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8882    2.9791   -3.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157    0.8414   -3.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -0.4549    1.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3331   -1.2301    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041   -1.4500    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -0.2049   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1496    1.4539   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9327    0.9564   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    0.6906   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    2.2743   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    2.4968   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191    2.7314   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    1.3708    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944    0.4840    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   -0.9188   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3813   -0.8333   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628   -0.7896   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    0.7607   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    1.2432   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.7308   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -0.4353    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -0.1256   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    1.1419   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.4476   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -2.3112    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -2.3551    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.4378    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.7342    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    1.3853    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.2795    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -3.0508    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -3.3301    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -3.3998    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -4.6462    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -3.2145   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -2.8375    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -0.9505   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696    0.9001    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    3.3488   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    3.2221   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    3.6519   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    4.6794   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5261    0.2222   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3948    0.1227    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4250   -1.3208    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -2.2589    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   -0.7610   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756   -2.0675    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -0.8772    3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -2.1245    3.3125 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 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  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 25 34  1  0
 34 35  1  0
 34 36  1  0
 21 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  6
 12 57  1  0
 13 58  1  1
 14 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  6
 25 69  1  1
 29 70  1  1
 30 71  1  0
 30 72  1  0
 30 73  1  0
 33 74  1  0
 34 75  1  1
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.027   0.867  -1.342  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.873   1.419  -2.157  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.823   1.968  -1.242  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.263   0.924  -0.305  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.623  -0.221  -1.028  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.475   0.176  -1.913  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.376   0.839  -1.114  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.840  -0.055  -0.067  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.571  -0.438  -0.007  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.618   0.047  -1.039  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.065  -1.332   1.057  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.119  -1.649   1.955  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.993  -0.725   1.892  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.513   0.545   2.587  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.289  -0.482   1.259  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.644   0.737   1.095  0.00  0.00           O+0
HETATM   17  N   UNK     0      -1.149  -1.517   0.825  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.823  -2.929   0.969  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.197  -3.598   1.096  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.931  -2.817   0.016  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.453  -1.411   0.201  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.373  -0.554   0.984  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.983   0.003   2.042  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.682  -0.313   0.615  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.599   0.484   1.300  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.221   1.527   0.470  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.062   2.294   1.007  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.950   1.736  -0.875  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.575   2.755  -1.634  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.481   3.657  -2.166  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.286   2.194  -2.808  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.888   2.979  -3.577  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.316   0.841  -3.097  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.647  -0.455   1.901  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.333  -1.230   0.795  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.904  -1.450   2.763  0.00  0.00           C+0
HETATM   37  H   UNK     0       9.866  -0.205  -1.166  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.150   1.454  -0.408  0.00  0.00           H+0
HETATM   39  H   UNK     0      10.933   0.956  -1.982  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.492   0.691  -2.883  0.00  0.00           H+0
HETATM   41  H   UNK     0       9.271   2.274  -2.751  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.032   2.497  -1.786  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.319   2.731  -0.589  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.543   1.371   0.379  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.094   0.484   0.304  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.231  -0.919  -0.246  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.381  -0.833  -1.592  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.063  -0.790  -2.329  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.783   0.761  -2.783  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.579   1.243  -1.777  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.815   1.731  -0.621  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.495  -0.435   0.708  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.098  -0.126  -2.041  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.457   1.142  -0.983  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.649  -0.448  -1.022  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.732  -2.311   0.680  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.826  -2.355   2.575  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.838  -1.438   2.761  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.796   0.734   3.414  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.513   1.385   1.886  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.509   0.280   2.989  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.274  -3.051   1.912  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.299  -3.330   0.072  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.636  -3.400   2.073  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.187  -4.646   0.793  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.691  -3.215  -0.997  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.026  -2.837   0.212  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.306  -0.951  -0.803  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.070   0.900   2.209  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.288   3.349  -1.032  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.131   3.222  -3.144  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.588   3.652  -1.506  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.864   4.679  -2.362  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.526   0.222  -2.897  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.395   0.123   2.490  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.425  -1.321   0.970  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.926  -2.259   0.714  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.126  -0.761  -0.210  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.276  -2.067   2.095  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.235  -0.877   3.436  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.589  -2.124   3.313  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6   46   47                                             
CONECT    6    5    7   48   49                                             
CONECT    7    6    8   50   51                                             
CONECT    8    7    9   52                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   53   54   55                                             
CONECT   11    9   12   13   56                                             
CONECT   12   11   57                                                       
CONECT   13   11   14   15   58                                             
CONECT   14   13   59   60   61                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   62   63                                             
CONECT   19   18   20   64   65                                             
CONECT   20   19   21   66   67                                             
CONECT   21   20   22   17   68                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   34   69                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   70                                             
CONECT   30   29   71   72   73                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   74                                                       
CONECT   34   25   35   36   75                                             
CONECT   35   34   76   77   78                                             
CONECT   36   34   79   80   81                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   25                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  162    0
END

RDKit          3D

81 81  0  0  0  0  0  0  0  0999 V2000
   10.0272    0.8667   -1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8730    1.4192   -2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8234    1.9677   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.9239   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -0.2209   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.1758   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758    0.8392   -1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399   -0.0547   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706   -0.4377   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    0.0474   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -1.3321    1.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1195   -1.6493    1.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.7245    1.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5125    0.5450    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -0.4819    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.7371    1.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8229   -2.9288    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -3.5979    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -2.8170    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -1.4113    0.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3734   -0.5535    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    0.0025    2.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -0.3127    0.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    0.4838    1.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2210    1.5272    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    2.2940    1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    1.7355   -0.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5754    2.7554   -1.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4809    3.6566   -2.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    2.1940   -2.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8882    2.9791   -3.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3157    0.8414   -3.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -0.4549    1.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3331   -1.2301    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041   -1.4500    2.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8662   -0.2049   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1496    1.4539   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9327    0.9564   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    0.6906   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709    2.2743   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4955   -0.4353    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -0.1256   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    1.1419   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -0.4476   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -2.3112    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256   -2.3551    2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380   -1.4378    2.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.7342    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    1.3853    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.2795    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -3.0508    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -3.3301    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -3.3998    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865   -4.6462    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911   -3.2145   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -2.8375    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -0.9505   -0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696    0.9001    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884    3.3488   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    3.2221   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879    3.6519   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640    4.6794   -2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5261    0.2222   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3948    0.1227    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4250   -1.3208    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -2.2589    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   -0.7610   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756   -2.0675    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -0.8772    3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -2.1245    3.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2R)-2-[(2S)-1-[(2R,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylbutanoyl]oxy}propanoate	Generator
Tumonate C	Generator

Chemical Formula

C₂₇H₄₅NO₈

Average Mass

511.6560 Da

Monoisotopic Mass

511.31452 Da

IUPAC Name

(2S)-2-{[(2R)-2-[(2S)-1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylbutanoyl]oxy}propanoic acid

Traditional Name

(2S)-2-{[(2R)-2-[(2S)-1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylbutanoyl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(OC(=O)[C@]([H])(OC(=O)[C@@]1([H])N(C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H45NO8/c1-7-8-9-10-11-12-14-18(4)22(29)19(5)24(30)28-16-13-15-21(28)26(33)36-23(17(2)3)27(34)35-20(6)25(31)32/h14,17,19-23,29H,7-13,15-16H2,1-6H3,(H,31,32)/b18-14+/t19-,20+,21+,22-,23-/m1/s1

InChI Key

JMMSUMNUHPWPOM-OTXNQVFESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya majuscula	NPAtlas	10096859

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Proline or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.21	ALOGPS
logP	4.84	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.44 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	134.69 m³·mol⁻¹	ChemAxon
Polarizability	56.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002096

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10477630

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21775359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tumonic acid C (NP0001587)

MOL for NP0001587 (Tumonic acid C)

3D MOL for NP0001587 (Tumonic acid C)

3D SDF for NP0001587 (Tumonic acid C)

3D-SDF for NP0001587 (Tumonic acid C)

PDB for NP0001587 (Tumonic acid C)

3D PDB for NP0001587 (Tumonic acid C)

SMILES for NP0001587 (Tumonic acid C)

INCHI for NP0001587 (Tumonic acid C)

Structure for NP0001587 (Tumonic acid C)

3D Structure for NP0001587 (Tumonic acid C)