NP-MRD: Showing NP-Card for 3''-Chloro-3''-deoxytriphasiol (NP0084634)

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Record Information

Version

2.0

Created at

2022-04-29 05:19:08 UTC

Updated at

2022-04-29 05:19:08 UTC

NP-MRD ID

NP0084634

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3''-Chloro-3''-deoxytriphasiol

Description

3''-Chloro-3''-deoxytriphasiol belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 3''-Chloro-3''-deoxytriphasiol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3''-Chloro-3''-deoxytriphasiol has been detected, but not quantified in, fruits. 3''-Chloro-3''-deoxytriphasiol is found in Triphasia trifolia . This could make 3''-chloro-3''-deoxytriphasiol a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.2120   -2.1273   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -1.9336   -0.9037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3753   -3.1539   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -0.6862   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -0.0093   -1.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.2081    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.0666    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863    1.0170    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -0.1627    0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -0.7027   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -0.6551    0.6912 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3957    0.5838    1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1490   -1.4002    0.0855 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8378   -2.8452   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -0.7711   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -1.3694    1.2406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    2.1984    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    3.3932    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860    3.4088    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    4.6276    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    4.6175    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863    3.4258    1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    3.4649    1.8631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    2.2912    1.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142    2.2452    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -2.6076   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -2.7846   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -1.1478   -2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -1.9273   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -3.2892   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -3.0585    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -4.0275   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -0.0424    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -1.0129    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.2823   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -1.8175   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -1.2002    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.7649    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -3.3660    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -2.9693   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -3.3534   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    0.3324   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -1.1971   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879   -1.0152   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    2.2776   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    4.3239    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    5.5281    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    5.5568    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  1
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 25  2  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  2  0
 25  7  1  0
 20 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  1
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 48  1  0
 20 47  1  0
M  END


  Mrv0541 05061312252D          

 25 26  0  0  0  0            999 V2000
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.3480    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
    1.4289    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.7770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084634

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3

> <INCHI_KEY>
ABSHGVKRCLSRQK-UHFFFAOYSA-N

> <FORMULA>
C19H23ClO5

> <MOLECULAR_WEIGHT>
366.836

> <EXACT_MASS>
366.123401553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.58513304827877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.5678908820000004

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.534697093760329

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.920534131340052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.596845858626538

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
96.43469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.898   2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      -7.438   5.184   0.000  0.00  0.00          Cl+0
HETATM   21  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    7   12                                                       
CONECT    6    8   12                                                       
CONECT    7    5   15                                                       
CONECT    8    6   17                                                       
CONECT    9   13   14                                                       
CONECT   10   16   24                                                       
CONECT   11    1    2   14                                                  
CONECT   12    5    6   18                                                  
CONECT   13    9   15   18                                                  
CONECT   14    9   11   21                                                  
CONECT   15    7   13   24                                                  
CONECT   16   10   19   22                                                  
CONECT   17    8   23   25                                                  
CONECT   18   12   13   25                                                  
CONECT   19    3    4   16   20                                             
CONECT   20   19                                                            
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   10   15                                                       
CONECT   25   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃ClO₅

Average Mass

366.8360 Da

Monoisotopic Mass

366.12340 Da

IUPAC Name

7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one

Traditional Name

7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2

InChI Identifier

InChI=1S/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3

InChI Key

ABSHGVKRCLSRQK-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Triphasia trifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Chlorohydrin
Secondary alcohol
Halohydrin
Lactone
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
Organohalogen compound
Organochloride
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alkyl halide
Alkyl chloride
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.2	ALOGPS
logP	3.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.43 m³·mol⁻¹	ChemAxon
Polarizability	37.59 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

HMDB0041136

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021021

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

101925925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3''-Chloro-3''-deoxytriphasiol (NP0084634)

MOL for NP0084634 (3''-Chloro-3''-deoxytriphasiol)

3D MOL for NP0084634 (3''-Chloro-3''-deoxytriphasiol)

3D SDF for NP0084634 (3''-Chloro-3''-deoxytriphasiol)

3D-SDF for NP0084634 (3''-Chloro-3''-deoxytriphasiol)

PDB for NP0084634 (3''-Chloro-3''-deoxytriphasiol)

3D PDB for NP0084634 (3''-Chloro-3''-deoxytriphasiol)

SMILES for NP0084634 (3''-Chloro-3''-deoxytriphasiol)

INCHI for NP0084634 (3''-Chloro-3''-deoxytriphasiol)

Structure for NP0084634 (3''-Chloro-3''-deoxytriphasiol)

3D Structure for NP0084634 (3''-Chloro-3''-deoxytriphasiol)