NP-MRD: Showing NP-Card for Mycaleoxime (NP0081123)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 02:05:32 UTC

Updated at

2022-04-29 02:05:32 UTC

NP-MRD ID

NP0081123

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycaleoxime

Description

Mycaleoxime is found in Mycale tenuispiculata.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204052D          

 27 27  0  0  0  0            999 V2000
   -5.4505   10.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   10.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    9.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380    9.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    9.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380    8.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525    8.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    8.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    6.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    5.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    6.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354   11.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559   11.2779    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 12  2  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  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 61 61  0  0  0  0  0  0  0  0999 V2000
    6.0746   -2.4144   -3.4798 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -1.3100   -2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002   -1.3340   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399   -2.4256   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -2.0314    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   -0.6416    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815    0.2656    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    1.5130    1.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -0.1641    3.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -0.6461    3.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.2643    3.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    0.7160    2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    0.4466    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.3233    2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    0.4487    2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    0.9193    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -0.1746    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    0.4105   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    1.2174   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    1.8413   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107    0.7388   -2.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    1.4521   -3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575    0.3667   -4.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9789   -0.4682   -3.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279   -1.7244   -3.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8738   -2.4644   -3.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247   -0.2584   -0.5887 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424   -0.4146   -3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7777   -3.4666   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -2.6615    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    0.7379    3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.9234    3.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -1.5547    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -0.9661    4.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923    1.2362    4.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.0122    4.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    1.3185    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    0.8397    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -1.1526    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -0.8467    3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.1655    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    1.3647    3.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.7211    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3150    1.3777    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -0.8791    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -0.8405    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.3859   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    1.1398   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    2.1112    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    0.5988    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5925    2.4886   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1864    2.4393   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    0.0506   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424    0.1802   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    2.0954   -4.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653    2.0262   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087    0.8356   -5.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863   -0.2159   -4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5959    0.0052   -2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6074   -2.9754   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    0.7200   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 24  2  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3 27  1  0
  3  2  1  0
  2  1  2  0
 27  6  1  0
 26 60  1  0
 24 59  1  0
 23 57  1  0
 23 58  1  0
 22 55  1  0
 22 56  1  0
 21 53  1  0
 21 54  1  0
 20 51  1  0
 20 52  1  0
 19 49  1  0
 19 50  1  0
 18 47  1  0
 18 48  1  0
 17 45  1  0
 17 46  1  0
 16 43  1  0
 16 44  1  0
 15 41  1  0
 15 42  1  0
 14 39  1  0
 14 40  1  0
 13 38  1  0
 12 37  1  0
 11 35  1  0
 11 36  1  0
 10 33  1  0
 10 34  1  0
  9 31  1  0
  9 32  1  0
  5 30  1  0
  4 29  1  0
 27 61  1  0
  2 28  1  0
M  END


  Mrv1652304292204052D          

 27 27  0  0  0  0            999 V2000
   -5.4505   10.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   10.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3706    9.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380    9.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055    9.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380    8.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525    8.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    8.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    6.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790    5.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    6.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354   11.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559   11.2779    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 12  2  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  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0081123

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C\CCCCCCCCCC\C=C/CCCC(=O)C1=CC=C(N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N2O3/c25-19-20-16-17-21(24-20)22(26)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-23-27/h7,9,16-19,24,27H,1-6,8,10-15H2/b9-7-,23-18+

> <INCHI_KEY>
WLASJVZSTAYOLT-MGXOPXTQSA-N

> <FORMULA>
C22H34N2O3

> <MOLECULAR_WEIGHT>
374.525

> <EXACT_MASS>
374.256942963

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.32357824384853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(5Z,17E)-17-(hydroxyimino)heptadec-5-enoyl]-1H-pyrrole-2-carbaldehyde

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.256479308333333

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.234394803033801

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.354746682370173

> <JCHEM_PKA_STRONGEST_BASIC>
3.315375168195066

> <JCHEM_POLAR_SURFACE_AREA>
82.52000000000001

> <JCHEM_REFRACTIVITY>
112.2778

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5Z,17E)-17-(hydroxyimino)heptadec-5-enoyl]-1H-pyrrole-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -10.174  19.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.634  19.967   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.158  18.503   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.404  17.597   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0     -10.650  18.503   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -9.404  16.057   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.738  15.287   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.071  15.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.071  13.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.737  12.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.737  11.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.403  10.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.070  11.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.736  10.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.402  11.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.069  10.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.265  11.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.599  10.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.932  11.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.266  10.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.600  11.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.934  10.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.267  11.437   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      10.601  10.667   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      11.935  11.437   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -11.079  21.213   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.611  21.052   0.000  0.00  0.00           O+0
CONECT    1    2    5   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    1   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄N₂O₃

Average Mass

374.5250 Da

Monoisotopic Mass

374.25694 Da

IUPAC Name

5-[(5Z,17E)-17-(hydroxyimino)heptadec-5-enoyl]-1H-pyrrole-2-carbaldehyde

Traditional Name

5-[(5Z,17E)-17-(hydroxyimino)heptadec-5-enoyl]-1H-pyrrole-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

O\N=C\CCCCCCCCCC\C=C/CCCC(=O)C1=CC=C(N1)C=O

InChI Identifier

InChI=1S/C22H34N2O3/c25-19-20-16-17-21(24-20)22(26)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-23-27/h7,9,16-19,24,27H,1-6,8,10-15H2/b9-7-,23-18+

InChI Key

WLASJVZSTAYOLT-MGXOPXTQSA-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
Mycale tenuispiculata	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	6.13	ALOGPS
logP	5.26	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.35	ChemAxon
pKa (Strongest Basic)	3.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.52 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	112.28 m³·mol⁻¹	ChemAxon
Polarizability	45.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Mycaleoxime (NP0081123)

MOL for NP0081123 (Mycaleoxime)

3D MOL for NP0081123 (Mycaleoxime)

3D SDF for NP0081123 (Mycaleoxime)

3D-SDF for NP0081123 (Mycaleoxime)

PDB for NP0081123 (Mycaleoxime)

3D PDB for NP0081123 (Mycaleoxime)

SMILES for NP0081123 (Mycaleoxime)

INCHI for NP0081123 (Mycaleoxime)

Structure for NP0081123 (Mycaleoxime)

3D Structure for NP0081123 (Mycaleoxime)