NP-MRD: Showing NP-Card for eunicea sesquiterpenoid 7 (NP0219387)

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Record Information

Version

2.0

Created at

2022-09-05 20:21:34 UTC

Updated at

2022-09-05 20:21:34 UTC

NP-MRD ID

NP0219387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eunicea sesquiterpenoid 7

Description

Eunicea sesquiterpenoid 7 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Thus, eunicea sesquiterpenoid 7 is considered to be a fatty ester. Based on a literature review very few articles have been published on Eunicea sesquiterpenoid 7.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
   -4.2009    0.0367    2.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -0.1412    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.9625   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.1790    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.1004   -0.7389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2175    2.1832   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    2.3138    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    3.0244   -1.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874   -0.2079   -0.7794 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9051   -0.0363   -0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -0.3666   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.8469   -2.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.1808   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    0.3230   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    0.5120    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    1.4654    1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171    1.0157   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249   -0.7077    0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -1.1620    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.9490    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -2.8883    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274   -1.9429   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -2.0855   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -1.3445    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8102   -1.8142    0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884    0.9304    2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934   -0.6905    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.8464   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    1.8830    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    0.3986    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617    2.1461    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989    1.2585   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265    2.5723    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    1.4459    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    3.1857    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -0.6431   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -0.4411   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    0.5873    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    1.2088    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    2.5188    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    1.2300    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    1.8078   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279    0.1925   -1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    1.4861   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -0.8212    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -1.2185    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423   -2.3698    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493   -3.2847    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -3.7678    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -2.8446   -1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -1.0795   -1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -3.1656   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245   -1.8141   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 24  1  0
 24 25  2  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  1  0
 20 19  2  0
 19  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  9  5  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  5 32  1  6
  4 30  1  0
  4 31  1  0
  3 28  1  0
  3 29  1  0
  1 26  1  0
  1 27  1  0
 23 52  1  0
 23 53  1  0
 22 50  1  0
 22 51  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 19 46  1  0
  9 36  1  6
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
M  END

  Mrv1652309052222212D          

 25 25  0  0  1  0            999 V2000
    0.9440    0.1576    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -1.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -3.7125    0.0000 O   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    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
    0.7145    1.2375    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
  1  2  2  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  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0219387

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1

> <INCHI_KEY>
WNLDPFSWPBREOU-SURQFZOFSA-N

> <FORMULA>
C20H28O5

> <MOLECULAR_WEIGHT>
348.439

> <EXACT_MASS>
348.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37670103089788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl (2E)-4-hydroxy-4-methylpent-2-enoate

> <JCHEM_LOGP>
3.310449899666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.977113542760026

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.965641027356984

> <JCHEM_PKA_STRONGEST_BASIC>
-2.813810111126017

> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002

> <JCHEM_REFRACTIVITY>
97.88479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl (2E)-4-hydroxy-4-methylpent-2-enoate

> <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       1.762   0.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.866  -3.241   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.208  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.128  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    9   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    2   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₅

Average Mass

348.4390 Da

Monoisotopic Mass

348.19367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)[C@@H]1CCC(=C)C(=O)CC\C(C)=C\[C@@H]1OC(=O)\C=C\C(C)(C)O

InChI Identifier

InChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1

InChI Key

WNLDPFSWPBREOU-SURQFZOFSA-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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cyclic ketone (CHEBI:65877 )
tertiary alcohol (CHEBI:65877 )
carboxylic ester (CHEBI:65877 )
sesquiterpenoid (CHEBI:65877 )

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

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

9877727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11703004

PDB ID

Not Available

ChEBI ID

65877

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for eunicea sesquiterpenoid 7 (NP0219387)

MOL for NP0219387 (eunicea sesquiterpenoid 7)

3D MOL for NP0219387 (eunicea sesquiterpenoid 7)

3D SDF for NP0219387 (eunicea sesquiterpenoid 7)

3D-SDF for NP0219387 (eunicea sesquiterpenoid 7)

PDB for NP0219387 (eunicea sesquiterpenoid 7)

3D PDB for NP0219387 (eunicea sesquiterpenoid 7)

SMILES for NP0219387 (eunicea sesquiterpenoid 7)

INCHI for NP0219387 (eunicea sesquiterpenoid 7)

Structure for NP0219387 (eunicea sesquiterpenoid 7)

3D Structure for NP0219387 (eunicea sesquiterpenoid 7)