NP-MRD: Showing NP-Card for (-)-Actinonin (NP0061930)

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Record Information

Version

2.0

Created at

2022-04-28 06:37:09 UTC

Updated at

2022-04-28 06:37:09 UTC

NP-MRD ID

NP0061930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Actinonin

Description

(-)-Actinonin is found in Actinomycete MG848-hF6.

Structure

MOL 3D MOL SDF PDB SMILES InChI

BB2
  Mrv0541 02231217352D          

 30 30  0  0  0  0            999 V2000
    0.8750   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -1.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.1826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1605    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -0.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    0.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2684    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6974    0.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -0.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7836    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -1.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -0.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -0.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 28  1  1  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
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   -3.3187   -3.1815   -2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -1.6812   -1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -1.3724   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -0.0787    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.1849   -0.4488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1930    1.5690   -1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    2.9108   -2.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    3.5755   -1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3987    1.0386    0.7034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    1.0388    0.6338 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6116   -0.2721    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -1.1417    1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.6416    0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    0.1989    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -0.7467   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -1.9554    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -1.9145    1.3369 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6012   -2.1290    2.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -3.3747    3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    2.1446    1.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1338    3.5035    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.9293    2.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -4.9932   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -4.4425   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -3.5785   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -3.3123   -3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2255   -3.2652   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -1.5975   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -1.1799   -2.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657   -1.6684   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -2.1419    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    0.1148    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -0.1560    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    1.9981    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    0.8852   -2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    1.6425   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0637    5.0130   -3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    0.9294    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    1.2276   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    0.9201   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    0.7132    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889   -0.3456   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -0.9570   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360   -1.9198    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773   -2.8629    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -2.7725    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -1.3611    3.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -2.1850    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -3.9503    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266    2.1638    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014    3.5277   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    3.7778    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6866    0.9502    3.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
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 18 19  1  0
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  6 39  1  1
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  3 33  1  0
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  2 31  1  0
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  1 28  1  0
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  1 30  1  0
  7 40  1  0
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 10 42  1  0
 11 43  1  0
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 19 46  1  0
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 21 50  1  0
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 22 52  1  6
 23 53  1  0
 23 54  1  0
 24 55  1  0
M  END

BB2
  Mrv0541 02231217352D          

 30 30  0  0  0  0            999 V2000
    0.8750   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -1.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.1826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1605    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    1.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -0.1826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0031    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0095   -1.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693   -0.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -0.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  6 28  1  1  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 22 30  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CCCCC)(CC(=O)NO)C(=O)N[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

> <INCHI_KEY>
XJLATMLVMSFZBN-VYDXJSESSA-N

> <FORMULA>
C19H35N3O5

> <MOLECULAR_WEIGHT>
385.4983

> <EXACT_MASS>
385.257671245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.569781525030066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.8795018963333336

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.892379701301369

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899383135121496

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3953544898486804

> <JCHEM_POLAR_SURFACE_AREA>
118.97

> <JCHEM_REFRACTIVITY>
101.51439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylsuccinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: BB2                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.633  -1.881   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.967  -2.651   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.967  -4.191   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.301  -1.881   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       5.634  -2.651   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.633  -0.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.300   0.429   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.300   1.969   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.967   0.429   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.301  -0.341   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.634   0.429   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.968  -0.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.302   0.429   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.034  -0.341   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.368   0.429   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.368   1.969   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.701   2.739   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.034   2.739   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.701  -0.341   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.701  -1.881   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -5.035   0.429   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -6.442  -0.197   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.196   1.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.702   2.281   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.472   0.947   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.762  -1.704   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.618  -2.734   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0       0.689  -0.886   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.424   0.974   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.595  -0.883   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    1    7    9   28                                             
CONECT    7    6    8   14                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    7   15                                                       
CONECT   15   14   16   19   29                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21   25   26   30                                             
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   22   24                                                       
CONECT   26   22   27                                                       
CONECT   27   26                                                            
CONECT   28    6                                                            
CONECT   29   15                                                            
CONECT   30   22                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Value	Source
2-[(Formyl-hydroxy-amino)-methyl]-heptanoate [1-(2-hydroxymethyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-amide	Generator
(2R)-2-[(Dihydroxycarbonimidoyl)methyl]-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]heptanimidate	Generator

Chemical Formula

C₁₉H₃₅N₃O₅

Average Mass

385.4983 Da

Monoisotopic Mass

385.25767 Da

IUPAC Name

(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

Traditional Name

(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylsuccinamide

CAS Registry Number

Not Available

SMILES

[H][C@@](CCCCC)(CC(=O)NO)C(=O)N[C@@]([H])(C(C)C)C(=O)N1CCC[C@@]1([H])CO

InChI Identifier

InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

InChI Key

XJLATMLVMSFZBN-VYDXJSESSA-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
Actinomycete MG848-hF6	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-acylpyrrolidine
Fatty amide
N-acyl-amine
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Primary alcohol
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	1.33	ALOGPS
logP	0.88	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.9	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.97 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	101.51 m³·mol⁻¹	ChemAxon
Polarizability	42.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB04310

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017730

Chemspider ID

Not Available

KEGG Compound ID

C12056

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Actinonin (NP0061930)

MOL for NP0061930 ((-)-Actinonin)

3D MOL for NP0061930 ((-)-Actinonin)

3D SDF for NP0061930 ((-)-Actinonin)

3D-SDF for NP0061930 ((-)-Actinonin)

PDB for NP0061930 ((-)-Actinonin)

3D PDB for NP0061930 ((-)-Actinonin)

SMILES for NP0061930 ((-)-Actinonin)

INCHI for NP0061930 ((-)-Actinonin)

Structure for NP0061930 ((-)-Actinonin)

3D Structure for NP0061930 ((-)-Actinonin)