NP-MRD: Showing NP-Card for 2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid (NP0263532)

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Record Information

Version

2.0

Created at

2022-09-08 06:44:41 UTC

Updated at

2022-09-08 06:44:41 UTC

NP-MRD ID

NP0263532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid

Description

2-(3-Methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]Henicos-4-en-7-yl]oxy}propoxy)propanoic acid belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid is found in Solenostemma argel. Based on a literature review very few articles have been published on 2-(3-methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]Henicos-4-en-7-yl]oxy}propoxy)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208442D          

 37 42  0  0  1  0            999 V2000
    3.4873   -7.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873   -6.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -5.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -6.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -4.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -4.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -5.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2951   -6.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -6.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596   -5.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3229    0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    0.3609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0677   -1.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -2.4837    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
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  8 10  1  0  0  0  0
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  6 13  1  0  0  0  0
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 17 23  1  0  0  0  0
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 35 36  1  0  0  0  0
 29 36  1  6  0  0  0
 19 37  1  0  0  0  0
 14 37  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082208442D          

 37 42  0  0  1  0            999 V2000
    3.4873   -7.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873   -6.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -5.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3439   -2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -1.2462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1928   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -0.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2674   -0.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4084    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    0.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    0.3609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4965    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -0.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0677   -1.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -2.4837    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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  1  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  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 26  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 35 34  1  1  0  0  0
 22 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  6  0  0  0
 19 37  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(OC(C)C(O)=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@H]6CO[C@]5(C)O[C@@]4(O6)[C@@H]3CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O9/c1-15(24(30)31)34-22(13-21(29)32-5)35-17-8-10-25(2)16(12-17)6-7-19-18(25)9-11-26(3)23-20-14-33-27(23,4)37-28(19,26)36-20/h6,15,17-20,22-23H,7-14H2,1-5H3,(H,30,31)/t15?,17-,18-,19+,20+,22?,23-,25-,26+,27+,28-/m0/s1

> <INCHI_KEY>
LAGKFZXTTOABAX-RAAGZJLXSA-N

> <FORMULA>
C28H40O9

> <MOLECULAR_WEIGHT>
520.619

> <EXACT_MASS>
520.267232868

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.12905438938592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]henicos-4-en-7-yl]oxy}propoxy)propanoic acid

> <JCHEM_LOGP>
3.9554283983333316

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6402946974485544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.704858343053312

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000001

> <JCHEM_REFRACTIVITY>
130.35150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]henicos-4-en-7-yl]oxy}propoxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.510 -13.106   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.510 -11.566   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.843 -10.796   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.177 -11.566   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.843  -9.256   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.177  -8.486   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.511  -9.256   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.511 -10.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.884 -12.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.844 -11.566   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.178 -10.796   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.844 -13.106   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.177  -6.946   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.843  -6.176   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.510  -6.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.176  -6.176   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.176  -4.636   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.842  -5.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.510  -3.866   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.510  -2.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.176  -1.556   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.842  -2.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.842  -3.866   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.509  -4.636   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.175  -3.866   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.175  -2.326   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.360  -2.452   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.873  -0.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.499  -0.578   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.762   1.042   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.603   1.824   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.744   0.674   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.794   1.801   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.922  -0.339   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.509  -1.556   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.126  -2.126   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.843  -4.636   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                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   35                                             
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   22   26   36                                             
CONECT   36   35   29                                                       
CONECT   37   19   14                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Value	Source
2-(3-Methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0,.0,.0,.0,]henicos-4-en-7-yl]oxy}propoxy)propanoate	Generator

Chemical Formula

C₂₈H₄₀O₉

Average Mass

520.6190 Da

Monoisotopic Mass

520.26723 Da

IUPAC Name

2-(3-methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]henicos-4-en-7-yl]oxy}propoxy)propanoic acid

Traditional Name

2-(3-methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]henicos-4-en-7-yl]oxy}propoxy)propanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC(OC(C)C(O)=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@H]6CO[C@]5(C)O[C@@]4(O6)[C@@H]3CC=C2C1

InChI Identifier

InChI=1S/C28H40O9/c1-15(24(30)31)34-22(13-21(29)32-5)35-17-8-10-25(2)16(12-17)6-7-19-18(25)9-11-26(3)23-20-14-33-27(23,4)37-28(19,26)36-20/h6,15,17-20,22-23H,7-14H2,1-5H3,(H,30,31)/t15?,17-,18-,19+,20+,22?,23-,25-,26+,27+,28-/m0/s1

InChI Key

LAGKFZXTTOABAX-RAAGZJLXSA-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
Solenostemma argel	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Furofuran
Ketal
Dicarboxylic acid or derivatives
Meta-dioxane
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.96	ChemAxon
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	130.35 m³·mol⁻¹	ChemAxon
Polarizability	56.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162982521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid (NP0263532)

MOL for NP0263532 (2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid)

3D MOL for NP0263532 (2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid)

3D SDF for NP0263532 (2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid)

3D-SDF for NP0263532 (2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid)

PDB for NP0263532 (2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid)

3D PDB for NP0263532 (2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid)

SMILES for NP0263532 (2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid)

INCHI for NP0263532 (2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid)

Structure for NP0263532 (2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid)

3D Structure for NP0263532 (2-(3-methoxy-3-oxo-1-{[(1s,2r,7s,10r,11s,14r,15r,16r,19s)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]henicos-4-en-7-yl]oxy}propoxy)propanoic acid)