NP-MRD: Showing NP-Card for methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate (NP0241449)

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Record Information

Version

2.0

Created at

2022-09-07 01:32:04 UTC

Updated at

2022-09-07 01:32:04 UTC

NP-MRD ID

NP0241449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate

Description

Methyl (2S)-2-[(1E,3E,7E)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions. Based on a literature review very few articles have been published on methyl (2S)-2-[(1E,3E,7E)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
    5.4090   -0.2780   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.0920   -1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    0.0528   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    0.0175   -1.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    0.2470    0.6542 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2081    1.5098    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    0.3602    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    1.4515    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    1.8234    1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    2.1254    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309    2.4960    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864    2.1490   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    1.1461   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.2773   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    0.1914   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    0.3197   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -1.1938   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -1.5168    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -2.5887    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -2.5368    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -3.7524    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -1.3707    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.8384    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.5440   -3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328   -0.3856   -2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -1.2711   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -0.5767    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.4028    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    1.3678    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    1.6694    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    2.1995    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    1.8915    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    2.9292    2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    1.6741    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    3.3055    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    1.8608   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    3.1766   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    0.1448   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324    1.2044   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    2.2357   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8205    0.1162   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525    1.3306   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308   -0.4824    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -1.9223   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -1.3386   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -1.9211    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -0.6320    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -3.5042   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -4.5573    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -3.5302   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -4.1247    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.7488    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -0.5739    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.6940    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7871   -0.7894   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  1
  6 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
M  END


  Mrv1652309072203322D          

 23 23  0  0  1  0            999 V2000
   -0.8364    2.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    2.2542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6223    3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.8347    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
  7 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H](C)C1=C/C=C(C)/CC\C=C(C)\CC\C=C(C)\CC\1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-16-8-6-10-17(2)12-14-20(19(4)21(22)23-5)15-13-18(3)11-7-9-16/h8,11-12,14,19H,6-7,9-10,13,15H2,1-5H3/b16-8+,17-12+,18-11+,20-14+/t19-/m0/s1

> <INCHI_KEY>
CSISVZSQGYIHDO-SPSFFMBZSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.485

> <EXACT_MASS>
316.24023027

> <ALOGPS_LOGP>
6.40

> <ALOGPS_LOGS>
-4.85

> <ALOGPS_SOLUBILITY>
4.48e-03 g/l

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.561   5.091   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.031   5.268   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.886   4.031   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.275   2.618   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.416   4.208   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.028   5.621   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.334   2.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.864   3.148   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.782   1.911   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.170   0.498   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.640   0.322   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.088  -0.738   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.476  -2.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.946  -2.328   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  -3.741   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.252  -4.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.804  -3.918   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.886  -2.681   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.498  -1.268   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.580  -0.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.949  -0.208   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.192   1.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.722   1.558   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    7                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2S)-2-[(1E,3E,7E)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoic acid	Generator

Chemical Formula

C₂₁H₃₂O₂

Average Mass

316.4850 Da

Monoisotopic Mass

316.24023 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H](C)C1=C/C=C(C)/CC\C=C(C)\CC\C=C(C)\CC\1

InChI Identifier

InChI=1S/C21H32O2/c1-16-8-6-10-17(2)12-14-20(19(4)21(22)23-5)15-13-18(3)11-7-9-16/h8,11-12,14,19H,6-7,9-10,13,15H2,1-5H3/b16-8+,17-12+,18-11+,20-14+/t19-/m0/s1

InChI Key

CSISVZSQGYIHDO-SPSFFMBZSA-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 cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Cembrane diterpenoids

Alternative Parents

Substituents

Cembrane diterpenoid
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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

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

162903600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate (NP0241449)

MOL for NP0241449 (methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate)

3D MOL for NP0241449 (methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate)

3D SDF for NP0241449 (methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate)

3D-SDF for NP0241449 (methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate)

PDB for NP0241449 (methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate)

3D PDB for NP0241449 (methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate)

SMILES for NP0241449 (methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate)

INCHI for NP0241449 (methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate)

Structure for NP0241449 (methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate)

3D Structure for NP0241449 (methyl (2s)-2-[(1e,3e,7e,11e)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propanoate)