NP-MRD: Showing NP-Card for n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid (NP0206624)

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Record Information

Version

2.0

Created at

2022-09-05 02:56:18 UTC

Updated at

2022-09-05 02:56:18 UTC

NP-MRD ID

NP0206624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid

Description

N-[(1S)-2-hydroxy-1-{[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. Based on a literature review very few articles have been published on N-[(1S)-2-hydroxy-1-{[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204562D          

 25 25  0  0  1  0            999 V2000
    0.7784   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -1.2142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2074   -0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0640    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -2.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1666   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
M  END

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
   -4.5620   -2.1660    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -1.6757    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -2.6001    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -0.2213    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    0.2974    0.3121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0194   -0.3648    0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    0.2427    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    1.4998   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.3371    0.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3599   -1.7351    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -2.5203   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728    0.5489    0.9553 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    0.6645    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    1.5742    1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390   -0.1357   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.8321   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370    1.7214   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923   -0.0045   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -0.0011   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.9341   -1.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    0.7667   -1.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6412    1.9547   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189    3.0131   -0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    0.2578   -2.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    1.2159   -2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -1.5142    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7164   -3.2271    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -3.3823    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -3.1021    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -2.0585    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    0.0315    2.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    0.3476    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    1.3699    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    2.2991    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -0.3818   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -1.6802    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -2.1307    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -3.4425    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    2.5011    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -0.6795    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -0.8398   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    1.4249   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7668    1.9293   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    1.2373    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    2.6503    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    0.6004   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225   -0.7614   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818   -0.5160   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0626    1.8172    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640    2.3362   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    3.4594    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -0.7518   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    0.5701   -3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 16 15  1  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 12  9  1  0
  9 10  1  0
 10 11  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  5 19  1  0
 19 20  2  0
 21 19  1  1
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 21  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 16 42  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 15 40  1  0
 15 41  1  0
 14 39  1  0
  9 35  1  6
 10 36  1  0
 10 37  1  0
 11 38  1  0
  8 34  1  0
  5 33  1  1
  4 31  1  0
  4 32  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  1 26  1  0
  1 27  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
M  END


  Mrv1652309052204562D          

 25 25  0  0  1  0            999 V2000
    0.7784   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -1.2142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2074   -0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0640    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -2.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1666   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -1.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(O)=N[C@@H](CO)C(O)=N[C@H](CC(C)=C)C(=O)[C@]1(CO)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O6/c1-10(2)5-12(15(23)17(8-21)9-25-17)19-16(24)13(7-20)18-14(22)6-11(3)4/h11-13,20-21H,1,5-9H2,2-4H3,(H,18,22)(H,19,24)/t12-,13+,17+/m1/s1

> <INCHI_KEY>
SXWGOLIJFPVAOI-IGCXYCKISA-N

> <FORMULA>
C17H28N2O6

> <MOLECULAR_WEIGHT>
356.419

> <EXACT_MASS>
356.19473663

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.28920054575459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-2-hydroxy-1-{[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid

> <JCHEM_LOGP>
1.2162937759999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.817968127877706

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.646318582462894

> <JCHEM_PKA_STRONGEST_BASIC>
1.6084289253839061

> <JCHEM_POLAR_SURFACE_AREA>
135.24

> <JCHEM_REFRACTIVITY>
91.09099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-2-hydroxy-1-{[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.453  -5.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.787  -4.577   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.120  -5.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.787  -3.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.120  -2.267   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.120  -0.727   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.787   0.043   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.787   1.583   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.453  -0.727   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.119   0.043   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.214  -0.727   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.453  -2.267   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.119  -3.037   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.214  -2.267   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.119  -4.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.214  -5.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.214  -6.887   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.548  -4.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.454  -3.037   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.454  -4.577   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.788  -2.267   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.778  -3.446   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.294  -3.179   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.261  -0.819   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.778  -1.087   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24   25                                             
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
N-[(1S)-2-Hydroxy-1-{[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidate	Generator

Chemical Formula

C₁₇H₂₈N₂O₆

Average Mass

356.4190 Da

Monoisotopic Mass

356.19474 Da

IUPAC Name

N-[(1S)-2-hydroxy-1-{[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid

Traditional Name

N-[(1S)-2-hydroxy-1-{[(2R)-1-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-C-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(O)=N[C@@H](CO)C(O)=N[C@H](CC(C)=C)C(=O)[C@]1(CO)CO1

InChI Identifier

InChI=1S/C17H28N2O6/c1-10(2)5-12(15(23)17(8-21)9-25-17)19-16(24)13(7-20)18-14(22)6-11(3)4/h11-13,20-21H,1,5-9H2,2-4H3,(H,18,22)(H,19,24)/t12-,13+,17+/m1/s1

InChI Key

SXWGOLIJFPVAOI-IGCXYCKISA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Oxirane
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
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	1.22	ChemAxon
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	1.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	91.09 m³·mol⁻¹	ChemAxon
Polarizability	37.29 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

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163106073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid (NP0206624)

MOL for NP0206624 (n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid)

3D MOL for NP0206624 (n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid)

3D SDF for NP0206624 (n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid)

3D-SDF for NP0206624 (n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid)

PDB for NP0206624 (n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid)

3D PDB for NP0206624 (n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid)

SMILES for NP0206624 (n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid)

INCHI for NP0206624 (n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid)

Structure for NP0206624 (n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid)

3D Structure for NP0206624 (n-[(1s)-2-hydroxy-1-{[(2r)-1-[(2s)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopent-4-en-2-yl]-c-hydroxycarbonimidoyl}ethyl]-3-methylbutanimidic acid)