NP-MRD: Showing NP-Card for (2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid (NP0193456)

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Record Information

Version

2.0

Created at

2022-09-04 10:53:54 UTC

Updated at

2022-09-04 10:53:55 UTC

NP-MRD ID

NP0193456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid

Description

Gerambullol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. (2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid is found in Glycosmis chlorosperma. Based on a literature review very few articles have been published on Gerambullol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212532D          

 29 29  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  6  8  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
   -6.0304    1.4892    1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7964    1.0893    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2142   -0.1608   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689   -1.2090    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -2.3918    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -2.0651   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662   -1.1232   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -2.6271    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -2.3688    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -1.8246    1.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -1.5315    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -1.7539   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.4700   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.9397    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -0.6093    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    0.8118   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.0900   -0.6256 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    1.5980    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    1.8859    1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583    1.8795    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630    1.6223   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8652    1.9681   -1.2196 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.7908    1.2776    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1015    3.4659   -1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3451    1.3983   -2.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -0.7116    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.9964    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1118    2.0684   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8608    3.1436   -0.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    1.2005    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    1.1229    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786    2.6006    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7790   -0.4221   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5575   -0.8245    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835   -1.6243    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1990   -3.1753    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869   -2.7797   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.6318   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110   -0.1829   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -0.8794   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -3.3207    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -1.6486   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -3.3221   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -2.1698   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.6445   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -0.7024    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -1.3493   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    1.5497    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    0.8539   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160    2.6905    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    2.3047    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093    1.2010   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9841    2.0599    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1884    0.4779    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7293    0.8583   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.2915    2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.8211    2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406    2.4725   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010    1.5537   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7714    2.8384   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 28  1  0
 28 29  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
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 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 14 26  1  0
 26 27  2  0
 27 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
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  3 33  1  0
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 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 26 56  1  0
 27 57  1  0
M  END


  Mrv1652309042212532D          

 29 29  0  0  0  0            999 V2000
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  6  8  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CO)=C/CC\C(C)=C\COC1=CC=C(CCN=C(O)\C=C\S(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO5S/c1-18(5-4-6-19(2)17-24)12-15-28-21-9-7-20(8-10-21)11-14-23-22(25)13-16-29(3,26)27/h6-10,12-13,16,24H,4-5,11,14-15,17H2,1-3H3,(H,23,25)/b16-13+,18-12+,19-6+

> <INCHI_KEY>
OIPUYBHQDRXDMA-XMSDZGCQSA-N

> <FORMULA>
C22H31NO5S

> <MOLECULAR_WEIGHT>
421.55

> <EXACT_MASS>
421.192294276

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.843477030173005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[2-(4-{[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid

> <JCHEM_LOGP>
1.5814430058746418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.64401733823537

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.365349451994364

> <JCHEM_PKA_STRONGEST_BASIC>
5.75418803268406

> <JCHEM_POLAR_SURFACE_AREA>
96.19000000000001

> <JCHEM_REFRACTIVITY>
119.15209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-(4-{[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      -2.667  -9.240   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.127  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.207  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   14   27                                                       
CONECT   27   26   11                                                       
CONECT   28    2   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₁NO₅S

Average Mass

421.5500 Da

Monoisotopic Mass

421.19229 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(CO)=C/CC\C(C)=C\COC1=CC=C(CCN=C(O)\C=C\S(C)(=O)=O)C=C1

InChI Identifier

InChI=1S/C22H31NO5S/c1-18(5-4-6-19(2)17-24)12-15-28-21-9-7-20(8-10-21)11-14-23-22(25)13-16-29(3,26)27/h6-10,12-13,16,24H,4-5,11,14-15,17H2,1-3H3,(H,23,25)/b16-13+,18-12+,19-6+

InChI Key

OIPUYBHQDRXDMA-XMSDZGCQSA-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

Species Name	Source	Reference
Glycosmis chlorosperma	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acrylic acid or derivatives
Sulfonyl
Sulfone
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	1.58	ChemAxon
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	5.75	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	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

59650675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101059281

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid (NP0193456)

MOL for NP0193456 ((2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

3D MOL for NP0193456 ((2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

3D SDF for NP0193456 ((2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

3D-SDF for NP0193456 ((2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

PDB for NP0193456 ((2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

3D PDB for NP0193456 ((2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

SMILES for NP0193456 ((2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

INCHI for NP0193456 ((2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

Structure for NP0193456 ((2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)

3D Structure for NP0193456 ((2e)-n-[2-(4-{[(2e,6e)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]-3-methanesulfonylprop-2-enimidic acid)