NP-MRD: Showing NP-Card for Neoenactin A (NP0062180)

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Record Information

Version

2.0

Created at

2022-04-28 06:50:25 UTC

Updated at

2022-04-28 06:50:26 UTC

NP-MRD ID

NP0062180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoenactin A

Description

Neoenactin A belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Neoenactin A is found in Streptomyces abikoensis, Streptomyces olivoreticuli subsp. neoenacticus and Streptomyces roseoviridis. Based on a literature review very few articles have been published on Neoenactin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208502D          

 26 25  0  0  1  0            999 V2000
   10.4230    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  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  1  0  0  0  0
  6 25  1  0  0  0  0
  3 26  1  6  0  0  0
M  END

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
    5.9771   -0.3091    3.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.2432    2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293   -0.7986    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615   -0.3877   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    0.7877   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960    0.8128   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    0.7724   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    0.8381    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.6253   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -0.7963   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544   -1.2662   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3482   -1.2328   -2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    0.0246   -2.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    1.1273   -2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    0.9823   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    2.0403   -1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -0.1534   -2.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    0.1648   -1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    0.5256   -0.3786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602    1.8140    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596   -0.4471    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476   -1.6862    0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6478   -0.0937    2.0528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5618    1.2821    2.3806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -0.7031    2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696   -2.0405    2.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -0.9923    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -0.9110    3.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979    0.4930    4.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    1.2060    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5197    0.3627    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185   -1.6864    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -1.1858    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2925   -1.2900   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970   -0.2094   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.7354   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    1.0283   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    1.7709   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    0.0076   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    1.2266    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.0774   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -1.0125    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -1.4679   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -2.3327   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -0.7054    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -1.8497   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -1.8893   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -0.3141   -3.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    0.3827   -3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.0489   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    1.4236   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -1.0058   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.5938   -3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3205    1.0358   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6862   -0.6628   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753    2.3653   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -0.6646    2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278    1.6833    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161    1.8465    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7717   -0.2006    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1946   -0.5675    3.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7763   -2.2782    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  9 40  1  0
  9 41  1  0
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 17 52  1  0
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 18 55  1  0
 20 56  1  0
 23 57  1  1
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
M  END


  Mrv1652304282208502D          

 26 25  0  0  1  0            999 V2000
   10.4230    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  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  1  0  0  0  0
  6 25  1  0  0  0  0
  3 26  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0062180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H36N2O5/c1-2-3-4-7-10-16(23)11-8-5-6-9-12-17(24)13-14-21(26)19(25)18(20)15-22/h18,22,26H,2-15,20H2,1H3/t18-/m0/s1

> <INCHI_KEY>
RBILPDRITRQXOM-SFHVURJKSA-N

> <FORMULA>
C19H36N2O5

> <MOLECULAR_WEIGHT>
372.506

> <EXACT_MASS>
372.262422267

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.73062202070179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-N-(3,10-dioxohexadecyl)-N,3-dihydroxypropanamide

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.9466034679370965

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.074463098840685

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.279382858512111

> <JCHEM_PKA_STRONGEST_BASIC>
7.194971714264402

> <JCHEM_POLAR_SURFACE_AREA>
120.93

> <JCHEM_REFRACTIVITY>
100.73889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-N-(3,10-dioxohexadecyl)-N,3-dihydroxypropanamide

> <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  O   UNK     0      19.456  12.773   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      23.457  10.463   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      24.791  12.773   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      28.792  10.463   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      38.128  14.313   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.791  14.313   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      22.124  14.313   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    6                                                            
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₆N₂O₅

Average Mass

372.5060 Da

Monoisotopic Mass

372.26242 Da

IUPAC Name

(2S)-2-amino-N-(3,10-dioxohexadecyl)-N,3-dihydroxypropanamide

Traditional Name

(2S)-2-amino-N-(3,10-dioxohexadecyl)-N,3-dihydroxypropanamide

CAS Registry Number

Not Available

SMILES

CCCCCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO

InChI Identifier

InChI=1S/C19H36N2O5/c1-2-3-4-7-10-16(23)11-8-5-6-9-12-17(24)13-14-21(26)19(25)18(20)15-22/h18,22,26H,2-15,20H2,1H3/t18-/m0/s1

InChI Key

RBILPDRITRQXOM-SFHVURJKSA-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
Streptomyces abikoensis	LOTUS Database	35616633
Streptomyces olivoreticuli subsp. neoenacticus	Bacteria	KNApSAcK
Streptomyces roseoviridis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Serine or derivatives
Hydroxamic acid
Ketone
Alcohol
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen 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	2.37	ALOGPS
logP	1.95	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	7.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	120.93 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	100.74 m³·mol⁻¹	ChemAxon
Polarizability	43.73 Å³	ChemAxon
Number of Rings	0	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

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018539

Chemspider ID

8063389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9887717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Neoenactin A (NP0062180)

MOL for NP0062180 (Neoenactin A)

3D MOL for NP0062180 (Neoenactin A)

3D SDF for NP0062180 (Neoenactin A)

3D-SDF for NP0062180 (Neoenactin A)

PDB for NP0062180 (Neoenactin A)

3D PDB for NP0062180 (Neoenactin A)

SMILES for NP0062180 (Neoenactin A)

INCHI for NP0062180 (Neoenactin A)

Structure for NP0062180 (Neoenactin A)

3D Structure for NP0062180 (Neoenactin A)