NP-MRD: Showing NP-Card for Dragonamide C (NP0007675)

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Record Information

Version

2.0

Created at

2020-12-09 04:29:38 UTC

Updated at

2021-07-15 16:58:14 UTC

NP-MRD ID

NP0007675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dragonamide C

Provided By

NPAtlas

Description

Dragonamide C belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Dragonamide C is found in Lyngbya polychroa and Lyngbya sordida. Dragonamide C was first documented in 2008 (PMID: 18393465). Based on a literature review very few articles have been published on Dragonamide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

101100  0  0  0  0            999 V2000
    6.9446    5.0517    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784    4.8318   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    4.5349   -1.8270 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7102    3.2788   -2.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1397    2.1295   -1.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4340    0.9129   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    0.3121   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    0.7600    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    1.8350    0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.0939    1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.7489    2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -1.2228    0.6566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0706   -1.0854    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    0.1490   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -1.9280    0.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -3.3149    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -1.4696   -0.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2575   -1.3961    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -1.5612    2.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -1.2054    1.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -1.1818    2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -1.0233    0.3980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3529    0.3206    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    0.8840    1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883    1.0461   -0.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    0.5397   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550    2.2755   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8501    3.3627    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    4.7385    0.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583    3.0634    0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    2.2449    0.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6369    3.6518    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9003    2.0405    1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -2.1855    0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8734   -2.0775   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -2.6739    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -2.2535   -1.3853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6760   -1.8744   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -2.1582   -2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -2.2165    1.6277 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5773   -2.0948    3.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -3.6252    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752    0.3175   -2.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449   -0.7065   -2.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    5.2389    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    5.3795   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5429    4.3688   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    3.4146   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    3.0396   -3.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364    1.9505   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    2.3899   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -0.6176   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.8606    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.6487    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    0.5491    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.4805   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -3.4559    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -3.7794    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.9227   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.3971   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -0.3833    3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -0.9318    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -2.1151    3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -1.0166   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -0.2278   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116    0.2688   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    1.4562   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577    2.5885   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    5.2528   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    5.2854    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7558    1.5557    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7496    3.5254    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4865    4.0550   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614    4.3048    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1002    2.5804    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9120    2.3655    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8638    0.9689    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -3.0775   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788   -2.9448   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4264   -1.1621   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -2.1586   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -3.1285    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8168   -3.5772    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020   -2.0175    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -3.3575   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -2.1902   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -2.4675   -3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -0.8161   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798   -2.7630   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -1.0842   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -2.5752   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -1.8798    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -1.5473    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -3.1491    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454   -1.7046    3.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -3.7306    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -4.0059    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -4.3458    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -1.1073   -3.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410   -1.5480   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814   -0.2503   -2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 22 23  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 22 34  1  0  0  0  0
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 40 41  1  0  0  0  0
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  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  7 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  6  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  6  0  0  0
 21 61  1  0  0  0  0
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 22 64  1  6  0  0  0
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M  END

     RDKit          3D

101100  0  0  0  0  0  0  0  0999 V2000
    6.9446    5.0517    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784    4.8318   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    4.5349   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    3.2788   -2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397    2.1295   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    0.9129   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    0.3121   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    0.7600    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5968    0.7489    2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -1.2228    0.6566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0706   -1.0854    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6564   -2.1855    0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1355   -2.6739    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -2.2535   -1.3853 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6819   -2.1582   -2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -2.2165    1.6277 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5773   -2.0948    3.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -3.6252    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752    0.3175   -2.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449   -0.7065   -2.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119523D          

101100  0  0  0  0            999 V2000
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  7 52  1  0  0  0  0
 11 53  1  0  0  0  0
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 11 55  1  0  0  0  0
 12 56  1  6  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  6  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
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 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
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 37 85  1  1  0  0  0
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 38 87  1  0  0  0  0
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 39 89  1  0  0  0  0
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 39 91  1  0  0  0  0
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 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
 42 96  1  0  0  0  0
 42 97  1  0  0  0  0
 42 98  1  0  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
 44101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C#CC([H])([H])C([H])([H])C([H])([H])C(\OC([H])([H])[H])=C(\[H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H57N5O6/c1-15-16-17-18-24(44-14)19-25(39)35(10)27(21(4)5)31(41)37(12)29(23(8)9)33(43)38(13)28(22(6)7)32(42)36(11)26(20(2)3)30(34)40/h1,19-23,26-29H,16-18H2,2-14H3,(H2,34,40)/b24-19+/t26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
KDOGKGLXTJQXRR-USBBLSJNSA-N

> <FORMULA>
C33H57N5O6

> <MOLECULAR_WEIGHT>
619.848

> <EXACT_MASS>
619.430884575

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.44540562916939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methoxy-N-methyloct-2-en-7-ynamide

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
2.668441759

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.66585933396454

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.91664712674136

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23717340925154817

> <JCHEM_POLAR_SURFACE_AREA>
133.55999999999997

> <JCHEM_REFRACTIVITY>
173.20900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dragonamide C

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101100  0  0  0  0  0  0  0  0999 V2000
    6.9446    5.0517    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 22 34  1  0
 34 35  1  0
 34 36  1  0
 17 37  1  0
 37 38  1  0
 37 39  1  0
 12 40  1  0
 40 41  1  0
 40 42  1  0
  6 43  1  0
 43 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  6
 16 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  6
 21 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  6
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  6
 29 69  1  0
 29 70  1  0
 31 71  1  6
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  6
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  1
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  1
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 44 99  1  0
 44100  1  0
 44101  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       6.945   5.052   0.738  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.178   4.832  -0.417  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.470   4.535  -1.827  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.710   3.279  -2.240  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.140   2.130  -1.334  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.434   0.913  -1.733  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.512   0.312  -1.040  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.026   0.760   0.246  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.483   1.835   0.772  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.038   0.094   1.029  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.597   0.749   2.253  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.472  -1.223   0.657  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.071  -1.085   0.337  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.762   0.149  -0.012  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.987  -1.928   0.308  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.046  -3.315   0.701  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.404  -1.470  -0.182  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.258  -1.396   0.957  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.545  -1.561   2.079  0.00  0.00           O+0
HETATM   20  N   UNK     0      -2.590  -1.205   1.286  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.896  -1.182   2.730  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.730  -1.023   0.398  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.353   0.321   0.550  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.312   0.884   1.708  0.00  0.00           O+0
HETATM   25  N   UNK     0      -4.988   1.046  -0.464  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.947   0.540  -1.857  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.755   2.276  -0.354  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.850   3.363   0.076  0.00  0.00           C+0
HETATM   29  N   UNK     0      -5.171   4.739   0.141  0.00  0.00           N+0
HETATM   30  O   UNK     0      -3.658   3.063   0.427  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.987   2.245   0.455  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.637   3.652   0.307  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.900   2.041   1.926  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.656  -2.186   0.433  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.873  -2.078  -0.458  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.136  -2.674   1.769  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.552  -2.253  -1.385  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.676  -1.874  -2.311  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.682  -2.158  -2.311  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.966  -2.216   1.628  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.577  -2.095   3.053  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.148  -3.625   1.172  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.775   0.318  -3.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.745  -0.707  -2.927  0.00  0.00           C+0
HETATM   45  H   UNK     0       6.752   5.239   1.767  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.099   5.380  -2.438  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.543   4.369  -1.978  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.637   3.415  -2.097  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.949   3.040  -3.290  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.236   1.950  -1.683  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.210   2.390  -0.299  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.073  -0.618  -1.499  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.728   1.861   2.067  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.502   0.649   2.422  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.227   0.549   3.128  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.990  -1.480  -0.317  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.365  -3.456   1.756  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.014  -3.779   0.697  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.591  -3.923  -0.041  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.169  -0.397  -0.455  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.239  -0.383   3.223  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.891  -0.932   2.998  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.460  -2.115   3.195  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.323  -1.017  -0.630  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.229  -0.228  -2.051  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.012   0.269  -2.135  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.767   1.456  -2.507  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.058   2.588  -1.426  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.468   5.253  -0.715  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.113   5.285   1.030  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.756   1.556   0.014  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.750   3.525   0.453  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.487   4.055  -0.697  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.261   4.305   1.086  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.100   2.580   2.437  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.912   2.365   2.357  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.864   0.969   2.165  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.088  -3.078  -0.021  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.579  -2.945  -0.227  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.426  -1.162  -0.260  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.576  -2.159  -1.512  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.346  -3.128   2.352  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.817  -3.577   1.522  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.802  -2.018   2.317  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.364  -3.357  -1.240  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.595  -2.190  -1.828  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.520  -2.467  -3.236  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.582  -0.816  -2.566  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.580  -2.763  -2.081  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.902  -1.084  -2.526  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.351  -2.575  -3.313  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.120  -1.880   1.693  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.643  -1.547   3.238  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.399  -3.149   3.458  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.345  -1.705   3.745  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.901  -3.731   0.101  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.204  -4.006   1.244  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.528  -4.346   1.734  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.936  -1.107  -3.947  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.441  -1.548  -2.281  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.681  -0.250  -2.509  0.00  0.00           H+0
CONECT    1    2   45                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   43                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   53   54   55                                             
CONECT   12   10   13   40   56                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15   57   58   59                                             
CONECT   17   15   18   37   60                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   61   62   63                                             
CONECT   22   20   23   34   64                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   65   66   67                                             
CONECT   27   25   28   31   68                                             
CONECT   28   27   29   30                                                  
CONECT   29   28   69   70                                                  
CONECT   30   28                                                            
CONECT   31   27   32   33   71                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   75   76   77                                             
CONECT   34   22   35   36   78                                             
CONECT   35   34   79   80   81                                             
CONECT   36   34   82   83   84                                             
CONECT   37   17   38   39   85                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   89   90   91                                             
CONECT   40   12   41   42   92                                             
CONECT   41   40   93   94   95                                             
CONECT   42   40   96   97   98                                             
CONECT   43    6   44                                                       
CONECT   44   43   99  100  101                                             
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  200    0
END

RDKit          3D

101100  0  0  0  0  0  0  0  0999 V2000
    6.9446    5.0517    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784    4.8318   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703    4.5349   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    3.2788   -2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397    2.1295   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    0.9129   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    0.3121   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261    0.7600    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828    1.8350    0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.0939    1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.7489    2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -1.2228    0.6566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0706   -1.0854    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    0.1490   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869   -1.9280    0.3083 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -3.3149    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -1.4696   -0.1815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2575   -1.3961    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -1.5612    2.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900   -1.2054    1.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -1.1818    2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -1.0233    0.3980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3529    0.3206    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    0.8840    1.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883    1.0461   -0.4637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    0.5397   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550    2.2755   -0.3535 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8501    3.3627    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    4.7385    0.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583    3.0634    0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873    2.2449    0.4553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6369    3.6518    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9003    2.0405    1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -2.1855    0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8734   -2.0775   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -2.6739    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -2.2535   -1.3853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6760   -1.8744   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -2.1582   -2.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -2.2165    1.6277 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5773   -2.0948    3.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -3.6252    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752    0.3175   -2.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449   -0.7065   -2.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    5.2389    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    5.3795   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5429    4.3688   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6367    3.4146   -2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9495    3.0396   -3.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364    1.9505   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098    2.3899   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -0.6176   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.8606    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.6487    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    0.5491    3.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.4805   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -3.4559    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -3.7794    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.9227   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -0.3971   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -0.3833    3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -0.9318    2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600   -2.1151    3.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -1.0166   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295   -0.2278   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116    0.2688   -2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669    1.4562   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577    2.5885   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    5.2528   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    5.2854    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7558    1.5557    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7496    3.5254    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4865    4.0550   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614    4.3048    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1002    2.5804    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9120    2.3655    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8638    0.9689    2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -3.0775   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788   -2.9448   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4264   -1.1621   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -2.1586   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -3.1285    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8168   -3.5772    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8020   -2.0175    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -3.3575   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -2.1902   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -2.4675   -3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -0.8161   -2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798   -2.7630   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -1.0842   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -2.5752   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -1.8798    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -1.5473    3.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -3.1491    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454   -1.7046    3.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -3.7306    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -4.0059    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279   -4.3458    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -1.1073   -3.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410   -1.5480   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814   -0.2503   -2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2E)-3-Methoxy-N-methyloct-2-en-7-ynamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methylbutanimidate	Generator

Chemical Formula

C₃₃H₅₇N₅O₆

Average Mass

619.8480 Da

Monoisotopic Mass

619.43088 Da

IUPAC Name

(2E)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl](methyl)carbamoyl}-2-methylpropyl]-3-methoxy-N-methyloct-2-en-7-ynamide

Traditional Name

dragonamide C

CAS Registry Number

Not Available

SMILES

CO\C(CCCC#C)=C\C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(N)=O

InChI Identifier

InChI=1S/C33H57N5O6/c1-15-16-17-18-24(44-14)19-25(39)35(10)27(21(4)5)31(41)37(12)29(23(8)9)33(43)38(13)28(22(6)7)32(42)36(11)26(20(2)3)30(34)40/h1,19-23,26-29H,16-18H2,2-14H3,(H2,34,40)/b24-19+/t26-,27-,28-,29-/m0/s1

InChI Key

KDOGKGLXTJQXRR-USBBLSJNSA-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 polychroa	NPAtlas	18393465
Lyngbya sordida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Vinylogous ester
Tertiary carboxylic acid amide
Carboxamide group
Primary carboxylic acid amide
Acetylide
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	3.58	ALOGPS
logP	2.67	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.92	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.56 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	173.21 m³·mol⁻¹	ChemAxon
Polarizability	70.45 Å³	ChemAxon
Number of Rings	0	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

NPA009912

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24687386

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24878746

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gunasekera SP, Ross C, Paul VJ, Matthew S, Luesch H: Dragonamides C and D, linear lipopeptides from the marine cyanobacterium brown Lyngbya polychroa. J Nat Prod. 2008 May;71(5):887-90. doi: 10.1021/np0706769. Epub 2008 Apr 5. [PubMed:18393465 ]

Showing NP-Card for Dragonamide C (NP0007675)

MOL for NP0007675 (Dragonamide C)

3D MOL for NP0007675 (Dragonamide C)

3D SDF for NP0007675 (Dragonamide C)

3D-SDF for NP0007675 (Dragonamide C)

PDB for NP0007675 (Dragonamide C)

3D PDB for NP0007675 (Dragonamide C)

SMILES for NP0007675 (Dragonamide C)

INCHI for NP0007675 (Dragonamide C)

Structure for NP0007675 (Dragonamide C)

3D Structure for NP0007675 (Dragonamide C)