NP-MRD: Showing NP-Card for (5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid (NP0283465)

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Record Information

Version

2.0

Created at

2022-09-09 10:43:59 UTC

Updated at

2022-09-09 10:43:59 UTC

NP-MRD ID

NP0283465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid

Description

Egregiachloride c 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. Thus, egregiachloride c is considered to be an eicosanoid. (5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid is found in Egregia menziesii. Based on a literature review very few articles have been published on Egregiachloride c.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -7.6320    0.7971    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4361    0.1434    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4267    1.2178    0.1817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1444    2.5544   -0.7692 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    0.8441   -0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1102    0.2426   -1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -1.2279   -1.5910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5107   -1.9681   -0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -1.3789   -0.3041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3151   -0.1302    0.4495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3326    0.4072    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.2590    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.4804    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.5172   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    0.3475   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -0.8617    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -0.3706    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -0.5870    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760   -1.3474    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240   -0.4720   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    0.0248    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310    0.8596   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764    1.3831    0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516    1.0954   -1.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2568    1.3547    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2697    0.0156    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602    1.5382    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391   -0.2894   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537   -0.6873    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361    1.6456    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    1.8308   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    0.4164   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    0.6932   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184   -1.8021   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697   -2.2356    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -0.4551    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    1.0383    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    0.7198    1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.3248    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -0.8962   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    1.4128   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    1.1217   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -1.6327    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561   -1.3156   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.2032    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -0.1797    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -1.9735   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.1012    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9392   -0.9858   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    0.4238   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8836   -0.8074    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    0.6846    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6226    1.7185   -1.8305 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 10  5  1  0
  9  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  1
  5 31  1  6
  6 32  1  0
  6 33  1  0
  7 34  1  6
  9 35  1  6
 10 36  1  1
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 24 53  1  0
M  END


  Mrv1652309092212442D          

 24 25  0  0  1  0            999 V2000
   -0.0386    9.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    8.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947    8.1254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6078    8.6774    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    7.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6142    6.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    5.9909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5788    5.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    6.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9199    6.9829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6344    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.4454    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  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283465

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1

> <INCHI_KEY>
ZPCHFWGBCMRNFG-LUZGOERCSA-N

> <FORMULA>
C20H29ClO3

> <MOLECULAR_WEIGHT>
352.9

> <EXACT_MASS>
352.1805225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.50974155470087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid

> <JCHEM_LOGP>
4.994129655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840930556

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207036421594338

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
101.0178

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.072  17.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.392  15.643   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.857  15.167   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -3.001  16.198   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -2.177  13.661   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.147  12.517   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.917  11.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.947  10.039   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.423  11.503   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.584  13.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.918  13.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.251  13.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.251  11.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.585  10.725   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.585   9.185   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.251   8.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.251   6.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.918   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.584   6.875   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.250   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.917   6.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.417   6.105   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.751   6.875   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.417   4.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    9                                                       
CONECT    9    8    7   10                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₉ClO₃

Average Mass

352.9000 Da

Monoisotopic Mass

352.18052 Da

IUPAC Name

(5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid

Traditional Name

(5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1

InChI Key

ZPCHFWGBCMRNFG-LUZGOERCSA-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
Egregia menziesii	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
Halogenated fatty acid
Heterocyclic fatty acid
Oxane
Unsaturated fatty acid
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Monocarboxylic acid or derivatives
Oxirane
Ether
Alkyl chloride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organooxygen compound
Carbonyl group
Alkyl halide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Clavulones and derivatives (LMFA03120054 )

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	4.99	ChemAxon
pKa (Strongest Acidic)	4.82	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	101.02 m³·mol⁻¹	ChemAxon
Polarizability	38.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

Not Available

Chemspider ID

113369770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56935885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid (NP0283465)

MOL for NP0283465 ((5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid)

3D MOL for NP0283465 ((5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid)

3D SDF for NP0283465 ((5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid)

3D-SDF for NP0283465 ((5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid)

PDB for NP0283465 ((5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid)

3D PDB for NP0283465 ((5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid)

SMILES for NP0283465 ((5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid)

INCHI for NP0283465 ((5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid)

Structure for NP0283465 ((5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid)

3D Structure for NP0283465 ((5z,8z,11z)-12-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid)