NP-MRD: Showing NP-Card for Vaticaffinol (NP0061399)

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Record Information

Version

2.0

Created at

2022-04-28 06:12:12 UTC

Updated at

2022-04-28 06:12:12 UTC

NP-MRD ID

NP0061399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vaticaffinol

Description

(2R,3R,10S,11S,18S,19R,26R,27R)-3,11,19,27-tetrakis(4-hydroxyphenyl)-12,28-dioxaoctacyclo[24.6.1.1¹⁰,¹³.0²,¹⁸.0⁴,⁹.0²⁰,²⁵.0²⁹,³³.0¹⁷,³⁴]Tetratriaconta-1(33),4(9),5,7,13,15,17(34),20(25),21,23,29,31-dodecaene-5,7,15,21,23,31-hexol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Vaticaffinol is found in Stemonoporus canaliculatus, Stemonoporus cordifolius, Stemonoporus lancifolius and Vatica affinis. Based on a literature review very few articles have been published on (2R,3R,10S,11S,18S,19R,26R,27R)-3,11,19,27-tetrakis(4-hydroxyphenyl)-12,28-dioxaoctacyclo[24.6.1.1¹⁰,¹³.0²,¹⁸.0⁴,⁹.0²⁰,²⁵.0²⁹,³³.0¹⁷,³⁴]Tetratriaconta-1(33),4(9),5,7,13,15,17(34),20(25),21,23,29,31-dodecaene-5,7,15,21,23,31-hexol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208122D          

 68 79  0  0  1  0            999 V2000
    5.7743   -0.2837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  1  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END

     RDKit          3D

110121  0  0  0  0  0  0  0  0999 V2000
   10.0979    0.4983    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208122D          

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M  END
> <DATABASE_ID>
NP0061399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2[C@@H]1C1=C([C@H]([C@H]2[C@H]3[C@H](C3=CC=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@H]3[C@@H](OC4=CC(O)=CC2=C34)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-50-40(20-36(64)24-44(50)68-55(53)27-5-13-31(59)14-6-27)52-46(26-3-11-30(58)12-4-26)48-38(18-34(62)22-42(48)66)54-49-39(51(45)52)19-35(63)23-43(49)67-56(54)28-7-15-32(60)16-8-28/h1-24,45-46,51-66H/t45-,46-,51-,52+,53-,54+,55+,56-/m1/s1

> <INCHI_KEY>
KXQWNDQYZPWZPI-HKKCTTHLSA-N

> <FORMULA>
C56H42O12

> <MOLECULAR_WEIGHT>
906.94

> <EXACT_MASS>
906.267626792

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
94.07691568192367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,10S,11S,18S,19R,26R,27R)-3,11,19,27-tetrakis(4-hydroxyphenyl)-12,28-dioxaoctacyclo[24.6.1.1^{10,13}.0^{2,18}.0^{4,9}.0^{20,25}.0^{29,33}.0^{17,34}]tetratriaconta-1(33),4(9),5,7,13,15,17(34),20(25),21,23,29,31-dodecaene-5,7,15,21,23,31-hexol

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
10.430361719333334

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.069391613297354

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.690628616990859

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4537973259753665

> <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

> <JCHEM_REFRACTIVITY>
253.10999999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,10S,11S,18S,19R,26R,27R)-3,11,19,27-tetrakis(4-hydroxyphenyl)-12,28-dioxaoctacyclo[24.6.1.1^{10,13}.0^{2,18}.0^{4,9}.0^{20,25}.0^{29,33}.0^{17,34}]tetratriaconta-1(33),4(9),5,7,13,15,17(34),20(25),21,23,29,31-dodecaene-5,7,15,21,23,31-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.779  -0.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.519  -1.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.088  -3.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.738  -4.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.259  -3.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.519  -2.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.950  -0.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.300  -0.098   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.254   1.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.897   2.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.587   1.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.634  -0.179   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.195   1.822   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.703   1.961   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.646   0.743   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.185   0.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.914   2.146   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.453   2.193   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.263   0.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.534  -0.473   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.995  -0.520   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.847   1.180   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.040  -1.886   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.690  -2.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.259  -4.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.999  -5.455   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.478  -5.887   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.828  -5.146   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.144  -5.805   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.191  -7.345   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.881  -8.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.525  -7.426   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.075  -7.946   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.133  -6.728   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.593  -6.775   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.864  -8.131   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.325  -8.178   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.485  -6.869   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.244  -5.512   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.783  -5.465   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.065  -7.181   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.588  -7.874   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.763  -4.471   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.698  -3.358   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.129  -1.880   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.625  -1.514   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.292  -0.524   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.115  -2.787   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.873  -0.355   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.464   0.265   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.296   1.796   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.538   2.706   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.948   2.086   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.115   0.555   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.406   4.393   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.905  -5.630   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.165  -6.409   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.482  -7.781   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.240  -8.691   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.831  -8.071   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.663  -6.540   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      10.338 -10.374   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.153  -4.471   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.649  -4.105   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.080  -2.627   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.015  -1.514   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      15.652  -3.220   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      13.547  -5.466   0.000  0.00  0.00           O+0
CONECT    1    2    8   15                                                  
CONECT    2    1    3   66                                                  
CONECT    3    2    4   63                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    1    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14    1   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23    6   24   49                                                  
CONECT   24   23   25   46                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   26   35                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   30                                                            
CONECT   43   25   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   24   47                                                  
CONECT   47   46                                                            
CONECT   48   44                                                            
CONECT   49   23   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   52                                                            
CONECT   56    4   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   59                                                            
CONECT   63    3   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65    2                                                       
CONECT   67   65                                                            
CONECT   68   63                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  158    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₄₂O₁₂

Average Mass

906.9400 Da

Monoisotopic Mass

906.26763 Da

IUPAC Name

(2R,3R,10S,11S,18S,19R,26R,27R)-3,11,19,27-tetrakis(4-hydroxyphenyl)-12,28-dioxaoctacyclo[24.6.1.1^{10,13}.0^{2,18}.0^{4,9}.0^{20,25}.0^{29,33}.0^{17,34}]tetratriaconta-1(33),4(9),5,7,13,15,17(34),20(25),21,23,29,31-dodecaene-5,7,15,21,23,31-hexol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2[C@@H]1C1=C([C@H]([C@H]2[C@H]3[C@H](C3=CC=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@H]3[C@@H](OC4=CC(O)=CC2=C34)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1

InChI Identifier

InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-50-40(20-36(64)24-44(50)68-55(53)27-5-13-31(59)14-6-27)52-46(26-3-11-30(58)12-4-26)48-38(18-34(62)22-42(48)66)54-49-39(51(45)52)19-35(63)23-43(49)67-56(54)28-7-15-32(60)16-8-28/h1-24,45-46,51-66H/t45-,46-,51-,52+,53-,54+,55+,56-/m1/s1

InChI Key

KXQWNDQYZPWZPI-HKKCTTHLSA-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
Stemonoporus canaliculatus	Plant	KNApSAcK
Stemonoporus cordifolius	Plant	KNApSAcK
Stemonoporus lancifolius	Plant	KNApSAcK
Vatica affinis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
4-prenylated 2-arybenzofuran
Linear 1,7-diphenylheptane skeleton
Coumaran
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Hydrocarbon derivative
Organooxygen compound
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	6.04	ALOGPS
logP	10.43	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	220.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	253.11 m³·mol⁻¹	ChemAxon
Polarizability	94.08 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

71566774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Vaticaffinol (NP0061399)

MOL for NP0061399 (Vaticaffinol)

3D MOL for NP0061399 (Vaticaffinol)

3D SDF for NP0061399 (Vaticaffinol)

3D-SDF for NP0061399 (Vaticaffinol)

PDB for NP0061399 (Vaticaffinol)

3D PDB for NP0061399 (Vaticaffinol)

SMILES for NP0061399 (Vaticaffinol)

INCHI for NP0061399 (Vaticaffinol)

Structure for NP0061399 (Vaticaffinol)

3D Structure for NP0061399 (Vaticaffinol)