NP-MRD: Showing NP-Card for (5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid (NP0182786)

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Record Information

Version

2.0

Created at

2022-09-03 21:34:46 UTC

Updated at

2022-09-03 21:34:47 UTC

NP-MRD ID

NP0182786

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid

Description

Mucosin belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid is found in Haliclona mucosa. (5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid was first documented in 2016 (PMID: 27529324). Based on a literature review a small amount of articles have been published on Mucosin (PMID: 31731797) (PMID: 30648849) (PMID: 30383379) (PMID: 29027970).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -2.5685    4.1425    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388    3.2959   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    1.8296   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    1.7291   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    0.3999   -0.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0848   -0.6842   -1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -1.9188   -1.0329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0067   -3.1789   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789   -3.9901   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -3.6796    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -2.4443    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -1.6868    0.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0766   -0.2093    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0799    0.4390    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.4761    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542   -0.0536    1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    0.0035    1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    0.7487   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762    0.7736   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731   -0.5438   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962   -1.2576   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067   -1.0873   -2.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    4.4365   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9844    5.0211    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    3.5202    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    3.4525    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370    3.5592   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    1.2079   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.6700    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    2.0062   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    2.4865   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    0.4868   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -0.5571   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -0.7182   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -1.8845   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -2.9234   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -3.8402   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -4.9257   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -4.3461    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -1.8368    2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.7189    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -1.8508    0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.0956    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    1.5200    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -0.0067    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    0.9941    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.5811    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    0.5668    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -1.0014    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    1.7983   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    0.1779   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    1.4699   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    1.2475    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9113   -1.4386   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 13  5  1  0
 12  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  6 33  1  0
  6 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  6
 13 43  1  1
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 22 54  1  0
M  END


  Mrv1652309032223342D          

 22 23  0  0  1  0            999 V2000
   -1.2655   -0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    0.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    1.6087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0948    2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    2.9363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2523    3.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    4.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    2.7648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4005    1.9443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1149    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    0.7068    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  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
 12 11  1  6  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@@H]1C[C@@H]2CC=CC[C@@H]2[C@H]1C\C=C\CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-2-3-10-16-15-17-11-8-9-13-19(17)18(16)12-6-4-5-7-14-20(21)22/h4,6,8-9,16-19H,2-3,5,7,10-15H2,1H3,(H,21,22)/b6-4+/t16-,17+,18+,19+/m1/s1

> <INCHI_KEY>
IFWWGWJQMVHYFJ-OPCKZZMCSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52829395010407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-7-[(1S,2R,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoic acid

> <JCHEM_LOGP>
5.753364044333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.390769038919985

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.90679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-[(1S,2R,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.362  -0.961   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.898  -0.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.577   1.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.887   1.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.207   3.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.177   4.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.947   5.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.471   6.946   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.501   8.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.008   7.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.484   6.305   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.453   5.161   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.614   3.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.948   2.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.282   3.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.615   2.859   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.949   3.629   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.283   2.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.616   3.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.950   2.859   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.284   3.629   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.950   1.319   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₂

Average Mass

304.4740 Da

Monoisotopic Mass

304.24023 Da

IUPAC Name

(5E)-7-[(1S,2R,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoic acid

Traditional Name

(5E)-7-[(1S,2R,3aS,7aS)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CCCC[C@@H]1C[C@@H]2CC=CC[C@@H]2[C@H]1C\C=C\CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O2/c1-2-3-10-16-15-17-11-8-9-13-19(17)18(16)12-6-4-5-7-14-20(21)22/h4,6,8-9,16-19H,2-3,5,7,10-15H2,1H3,(H,21,22)/b6-4+/t16-,17+,18+,19+/m1/s1

InChI Key

IFWWGWJQMVHYFJ-OPCKZZMCSA-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
Haliclona mucosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Monoterpenoid
11-noriridane monoterpenoid
Bicyclic monoterpenoid
Unsaturated fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.75	ChemAxon
pKa (Strongest Acidic)	4.39	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.91 m³·mol⁻¹	ChemAxon
Polarizability	37.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00027161

Chemspider ID

10476724

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21774661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nolsoe JMJ, Aursnes M, Stenstrom YH, Hansen TV: Some Biogenetic Considerations Regarding the Marine Natural Product (-)-Mucosin. Molecules. 2019 Nov 15;24(22):4147. doi: 10.3390/molecules24224147. [PubMed:31731797 ]
Nolsoe JMJ, Antonsen S, Gorbitz CH, Hansen TV, Nesman JI, Rohr AK, Stenstrom YH: Correction to "Total Synthesis of (-)-Mucosin and Revision of Structure". J Org Chem. 2019 Feb 1;84(3):1673. doi: 10.1021/acs.joc.8b03289. Epub 2019 Jan 16. [PubMed:30648849 ]
Nolsoe JMJ, Antonsen S, Gorbitz CH, Hansen TV, Nesman JI, Rohr AK, Stenstrom YH: Total Synthesis of (-)-Mucosin and Revision of Structure. J Org Chem. 2018 Dec 21;83(24):15066-15076. doi: 10.1021/acs.joc.8b02318. Epub 2018 Nov 8. [PubMed:30383379 ]
Antonsen SG, Gallantree-Smith H, Gorbitz CH, Hansen TV, Stenstrom YH, Nolsoe JMJ: Stereopermutation on the Putative Structure of the Marine Natural Product Mucosin. Molecules. 2017 Oct 13;22(10):1720. doi: 10.3390/molecules22101720. [PubMed:29027970 ]
Gallantree-Smith HC, Antonsen SG, Gorbitz CH, Hansen TV, Nolsoe JM, Stenstrom YH: Total synthesis based on the originally claimed structure of mucosin. Org Biomol Chem. 2016 Sep 28;14(36):8433-7. doi: 10.1039/c6ob01511e. Epub 2016 Aug 16. [PubMed:27529324 ]
LOTUS database [Link]

Showing NP-Card for (5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid (NP0182786)

MOL for NP0182786 ((5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid)

3D MOL for NP0182786 ((5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid)

3D SDF for NP0182786 ((5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid)

3D-SDF for NP0182786 ((5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid)

PDB for NP0182786 ((5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid)

3D PDB for NP0182786 ((5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid)

SMILES for NP0182786 ((5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid)

INCHI for NP0182786 ((5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid)

Structure for NP0182786 ((5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid)

3D Structure for NP0182786 ((5e)-7-[(1s,2r,3as,7as)-2-butyl-2,3,3a,4,7,7a-hexahydro-1h-inden-1-yl]hept-5-enoic acid)