NP-MRD: Showing NP-Card for Bistramide C (NP0069629)

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Record Information

Version

2.0

Created at

2022-04-28 14:59:47 UTC

Updated at

2022-04-28 14:59:47 UTC

NP-MRD ID

NP0069629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bistramide C

Description

Bistramide C belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Bistramide C is found in Lissoclinum bistratum. Bistramide C was first documented in 2005 (PMID: 16268555). Based on a literature review a small amount of articles have been published on Bistramide C (PMID: 22003969) (PMID: 15997284).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216592D          

 50 52  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  1  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 27 38  1  1  0  0  0
 20 39  1  1  0  0  0
 19 40  1  6  0  0  0
  3 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 43 50  1  1  0  0  0
M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
    9.4458    4.4621    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122    3.1174    2.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    2.0381    2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9751    0.7220    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7413    0.5858    2.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798   -0.4794    2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8737   -0.9824    0.6257 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7687   -2.1986    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9701   -2.3605   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6055   -2.2349   -1.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0001   -2.3037   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2697   -2.3374   -1.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2147   -3.3060   -2.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -1.0020   -1.7917 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8849   -0.3110   -2.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.1733   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373    0.8945   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2793    0.1713    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -0.4614    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -0.7313    0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7264    1.3115    1.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9170   -0.1836    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4958   -0.8314   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450    0.3500   -2.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 38100  1  0
 38101  1  0
 39102  1  0
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 46110  1  0
 47111  1  0
 47112  1  0
 48113  1  1
 49114  1  0
 49115  1  0
 49116  1  0
M  END


  Mrv1652304282216592D          

 50 52  0  0  1  0            999 V2000
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   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  1  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 27 38  1  1  0  0  0
 20 39  1  1  0  0  0
 19 40  1  6  0  0  0
  3 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 43 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0069629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)\C=C(/C)C(C)=O)O3)CC[C@@H]2C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H66N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30,33-37,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26-,27-,28-,30-,33-,34+,35-,36+,37-,40-/m0/s1

> <INCHI_KEY>
WFVNZHRELNLEFI-ZMEWJFTKSA-N

> <FORMULA>
C40H66N2O8

> <MOLECULAR_WEIGHT>
702.974

> <EXACT_MASS>
702.481917093

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.16873774056694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-N-{3-[(2R,3S,6S,8S)-8-[(3S,4E)-3,5-dimethyl-6-oxohept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-3-hydroxy-2-methyl-4-{2-[(2S,3S,6R)-3-methyl-6-[(3E)-2-oxopent-3-en-1-yl]oxan-2-yl]acetamido}butanamide

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.941857005666666

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.387469756814568

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.302820548801982

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0248307235942753

> <JCHEM_POLAR_SURFACE_AREA>
140.26000000000002

> <JCHEM_REFRACTIVITY>
196.81670000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-N-{3-[(2R,3S,6S,8S)-8-[(3S,4E)-3,5-dimethyl-6-oxohept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-3-hydroxy-2-methyl-4-{2-[(2S,3S,6R)-3-methyl-6-[(3E)-2-oxopent-3-en-1-yl]oxan-2-yl]acetamido}butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      14.670   5.390   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.672   3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   11                                             
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    9                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   40                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   27                                                            
CONECT   39   20                                                            
CONECT   40   19                                                            
CONECT   41    3   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   45                                                            
CONECT   50   43                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆N₂O₈

Average Mass

702.9740 Da

Monoisotopic Mass

702.48192 Da

IUPAC Name

(2S,3R)-N-{3-[(2R,3S,6S,8S)-8-[(3S,4E)-3,5-dimethyl-6-oxohept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl}-3-hydroxy-2-methyl-4-{2-[(2S,3S,6R)-3-methyl-6-[(3E)-2-oxopent-3-en-1-yl]oxan-2-yl]acetamido}butanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C\C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)\C=C(/C)C(C)=O)O3)CC[C@@H]2C)O1

InChI Identifier

InChI=1S/C40H66N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30,33-37,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8+,29-22+/t26-,27-,28-,30-,33-,34+,35-,36+,37-,40-/m0/s1

InChI Key

WFVNZHRELNLEFI-ZMEWJFTKSA-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
Lissoclinum bistratum	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Ketal
Fatty amide
Fatty acyl
N-acyl-amine
Alpha-branched alpha,beta-unsaturated-ketone
Oxane
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxamide group
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aldehyde
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.01	ALOGPS
logP	5.94	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.26 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	196.82 m³·mol⁻¹	ChemAxon
Polarizability	81.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027943

Chemspider ID

9540961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11366040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Commandeur M, Commandeur C, Cossy J: Synthesis of a platform to access bistramides and their analogues. Org Lett. 2011 Nov 18;13(22):6018-21. doi: 10.1021/ol202483u. Epub 2011 Oct 17. [PubMed:22003969 ]
Zuber G, Goldsmith MR, Hopkins TD, Beratan DN, Wipf P: Systematic assignment of the configuration of flexible natural products by spectroscopic and computational methods: the bistramide C analysis. Org Lett. 2005 Nov 10;7(23):5269-72. doi: 10.1021/ol052154v. [PubMed:16268555 ]
Wipf P, Hopkins TD: Total synthesis and structure validation of (+)-bistramide C. Chem Commun (Camb). 2005 Jul 21;(27):3421-3. doi: 10.1039/b505100b. Epub 2005 Jun 1. [PubMed:15997284 ]

Showing NP-Card for Bistramide C (NP0069629)

MOL for NP0069629 (Bistramide C)

3D MOL for NP0069629 (Bistramide C)

3D SDF for NP0069629 (Bistramide C)

3D-SDF for NP0069629 (Bistramide C)

PDB for NP0069629 (Bistramide C)

3D PDB for NP0069629 (Bistramide C)

SMILES for NP0069629 (Bistramide C)

INCHI for NP0069629 (Bistramide C)

Structure for NP0069629 (Bistramide C)

3D Structure for NP0069629 (Bistramide C)