NP-MRD: Showing NP-Card for Enacyloxin IIIa (NP0061667)

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Record Information

Version

2.0

Created at

2022-04-28 06:24:47 UTC

Updated at

2022-04-28 06:24:47 UTC

NP-MRD ID

NP0061667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Enacyloxin IIIa

Description

(1S,3S,4S)-3-{[(2E,4E,6E,10E,12S,13R,14R,15S,17S,19S,20Z)-11-chloro-13,14,15,17-tetrahydroxy-19-(C-hydroxycarbonimidoyloxy)-6,12-dimethyltricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Enacyloxin IIIa is found in Frateuria sp. Based on a literature review very few articles have been published on (1S,3S,4S)-3-{[(2E,4E,6E,10E,12S,13R,14R,15S,17S,19S,20Z)-11-chloro-13,14,15,17-tetrahydroxy-19-(C-hydroxycarbonimidoyloxy)-6,12-dimethyltricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208242D          

 46 46  0  0  1  0            999 V2000
   -8.2445   -5.0015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8390   -5.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6316   -5.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8298   -4.5439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2353   -3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4427   -4.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8482   -3.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0555   -3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611   -3.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574   -4.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0740   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758   -6.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -6.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850   -7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924   -7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9034   -9.8066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703   -7.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6224   -4.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2169   -4.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8206   -3.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4519   -5.2303    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 14 42  1  0  0  0  0
  4 43  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  1 46  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282208242D          

 46 46  0  0  1  0            999 V2000
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   -8.8390   -5.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6316   -5.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8298   -4.5439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2353   -3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4427   -4.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8482   -3.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0555   -3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611   -3.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8574   -4.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0648   -4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666   -5.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758   -6.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -6.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850   -7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924   -7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -8.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -9.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -8.4337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1200   -8.0905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6726   -8.3193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2671   -7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -7.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2579   -8.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -7.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -7.6328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6450   -8.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -8.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358   -9.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -7.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -9.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -7.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -9.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053   -7.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034   -9.8066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703   -7.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6224   -4.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2169   -4.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8206   -3.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4519   -5.2303    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 37  1  6  0  0  0
 22 38  1  6  0  0  0
 21 39  1  6  0  0  0
 20 40  1  1  0  0  0
 19 41  1  0  0  0  0
 14 42  1  0  0  0  0
  4 43  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  1 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/[C@H](C[C@@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C(\Cl)=C/C=C/C=C(\C)/C=C/C=C/C(=O)O[C@H]1C[C@H](CC[C@@H]1O)C(O)=O)OC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H48ClNO11/c1-4-5-12-24(45-33(35)44)18-23(36)19-27(38)31(41)30(40)21(3)25(34)13-8-6-10-20(2)11-7-9-14-29(39)46-28-17-22(32(42)43)15-16-26(28)37/h5-14,21-24,26-28,30-31,36-38,40-41H,4,15-19H2,1-3H3,(H2,35,44)(H,42,43)/b8-6+,11-7+,12-5-,14-9+,20-10+,25-13+/t21-,22+,23-,24-,26+,27+,28+,30-,31-/m1/s1

> <INCHI_KEY>
KYUGUCCBHWHGBL-DSYIEOEVSA-N

> <FORMULA>
C33H48ClNO11

> <MOLECULAR_WEIGHT>
670.19

> <EXACT_MASS>
669.2915891

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.20030601384916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S)-3-{[(2E,4E,6E,8E,10E,12S,13R,14R,15S,17S,19S,20Z)-19-(carbamoyloxy)-11-chloro-13,14,15,17-tetrahydroxy-6,12-dimethyltricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
2.42180046

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.023382296637092

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.154038754724658

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7653245625267298

> <JCHEM_POLAR_SURFACE_AREA>
217.06999999999996

> <JCHEM_REFRACTIVITY>
178.19510000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S)-3-{[(2E,4E,6E,8E,10E,12S,13R,14R,15S,17S,19S,20Z)-19-(carbamoyloxy)-11-chloro-13,14,15,17-tetrahydroxy-6,12-dimethyltricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid

> <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     -15.390  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.499 -10.404   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.979  -9.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.349  -8.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.239  -7.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.760  -7.841   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -14.650  -6.773   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -13.170  -7.200   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -12.061  -6.133   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -12.800  -8.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.321  -9.123   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.951 -10.617   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.471 -11.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.101 -12.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.622 -12.967   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.252 -14.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.772 -14.889   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.403 -16.384   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.923 -16.811   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.813 -15.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.224 -15.102   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.256 -15.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.365 -14.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.845 -14.889   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.215 -16.384   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.955 -13.821   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.434 -14.248   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.804 -15.743   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.284 -16.170   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.393 -15.102   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       8.654 -17.665   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.544 -13.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.174 -11.685   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.694 -11.258   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.324  -9.763   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.625 -17.024   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.594 -13.607   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.964 -17.665   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.183 -14.248   0.000  0.00  0.00           C+0
HETATM   41 Cl   UNK     0      -3.553 -18.306   0.000  0.00  0.00          Cl+0
HETATM   42  C   UNK     0     -10.211 -13.607   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -19.828  -8.055   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -20.938  -9.123   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -20.198  -6.560   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -13.910  -9.763   0.000  0.00  0.00           O+0
CONECT    1    2    6   46                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21   40                                                  
CONECT   21   20   22   39                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   23                                                            
CONECT   38   22                                                            
CONECT   39   21                                                            
CONECT   40   20                                                            
CONECT   41   19                                                            
CONECT   42   14                                                            
CONECT   43    4   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    1                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

View in JSmol

Synonyms

Value	Source
(1S,3S,4S)-3-{[(2E,4E,6E,10E,12S,13R,14R,15S,17S,19S,20Z)-11-chloro-13,14,15,17-tetrahydroxy-19-(C-hydroxycarbonimidoyloxy)-6,12-dimethyltricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylate	Generator

Chemical Formula

C₃₃H₄₈ClNO₁₁

Average Mass

670.1900 Da

Monoisotopic Mass

669.29159 Da

IUPAC Name

(1S,3S,4S)-3-{[(2E,4E,6E,8E,10E,12S,13R,14R,15S,17S,19S,20Z)-19-(carbamoyloxy)-11-chloro-13,14,15,17-tetrahydroxy-6,12-dimethyltricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC\C=C/[C@H](C[C@@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C(\Cl)=C/C=C/C=C(\C)/C=C/C=C/C(=O)O[C@H]1C[C@H](CC[C@@H]1O)C(O)=O)OC(N)=O

InChI Identifier

InChI=1S/C33H48ClNO11/c1-4-5-12-24(45-33(35)44)18-23(36)19-27(38)31(41)30(40)21(3)25(34)13-8-6-10-20(2)11-7-9-14-29(39)46-28-17-22(32(42)43)15-16-26(28)37/h5-14,21-24,26-28,30-31,36-38,40-41H,4,15-19H2,1-3H3,(H2,35,44)(H,42,43)/b8-6+,11-7+,12-5-,14-9+,20-10+,25-13+/t21-,22+,23-,24-,26+,27+,28+,30-,31-/m1/s1

InChI Key

KYUGUCCBHWHGBL-DSYIEOEVSA-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
Frateuria sp.	--	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Fatty acid ester
Cyclohexanol
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Carboxylic acid ester
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.98	ALOGPS
logP	2.42	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	217.07 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	178.2 m³·mol⁻¹	ChemAxon
Polarizability	71.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

163104817

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Enacyloxin IIIa (NP0061667)

MOL for NP0061667 (Enacyloxin IIIa)

3D MOL for NP0061667 (Enacyloxin IIIa)

3D SDF for NP0061667 (Enacyloxin IIIa)

3D-SDF for NP0061667 (Enacyloxin IIIa)

PDB for NP0061667 (Enacyloxin IIIa)

3D PDB for NP0061667 (Enacyloxin IIIa)

SMILES for NP0061667 (Enacyloxin IIIa)

INCHI for NP0061667 (Enacyloxin IIIa)

Structure for NP0061667 (Enacyloxin IIIa)

3D Structure for NP0061667 (Enacyloxin IIIa)