NP-MRD: Showing NP-Card for 12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone (NP0293641)

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Record Information

Version

2.0

Created at

2022-09-10 01:45:36 UTC

Updated at

2022-09-10 01:45:36 UTC

NP-MRD ID

NP0293641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone

Description

12,13,17,18,18,32,33,42,43-Nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]Nonatetraconta-1(44),2(41),10,12,14,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone is found in Phyllanthus amarus. Based on a literature review very few articles have been published on 12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]Nonatetraconta-1(44),2(41),10,12,14,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203452D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309102203452D          

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M  END
> <DATABASE_ID>
NP0293641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C3C4C(=CC(=O)C(O)(O)C4(O)OC3=C1O)C(=O)OC1C3COC(=O)C4=CC(O)=C(O)C5=C4C4C(CC(=O)O5)C(=O)OC5=CC(=CC(O)=C5O)C(=O)OC(O3)C(OC2=O)C1OC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H26O26/c41-13-1-8-2-16(24(13)46)59-34(51)11-6-19(45)61-28-20-9(3-14(42)25(28)47)33(50)58-7-17-27-30(63-37(54)21(11)20)31(38(60-17)65-32(8)49)64-35(52)10-4-15(43)26(48)29-22(10)23-12(36(53)62-27)5-18(44)39(55,56)40(23,57)66-29/h1-5,11,17,21,23,27,30-31,38,41-43,46-48,55-57H,6-7H2

> <INCHI_KEY>
ANLFXIUFTZRGPW-UHFFFAOYSA-N

> <FORMULA>
C40H26O26

> <MOLECULAR_WEIGHT>
922.622

> <EXACT_MASS>
922.071230957

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
78.12318276486903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1^{14,17}.1^{30,34}.0^{2,41}.0^{3,37}.0^{6,24}.0^{7,27}.0^{10,15}.0^{16,21}]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone

> <JCHEM_LOGP>
2.147841288666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.950551145938252

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.669975802811492

> <JCHEM_PKA_STRONGEST_BASIC>
-4.772526690386099

> <JCHEM_POLAR_SURFACE_AREA>
401.70000000000005

> <JCHEM_REFRACTIVITY>
198.22620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1^{14,17}.1^{30,34}.0^{2,41}.0^{3,37}.0^{6,24}.0^{7,27}.0^{10,15}.0^{16,21}]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.273  -2.162   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.334  -0.623   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.014   0.101   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.225   1.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.184   2.543   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.431   1.640   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.623   4.282   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.618   5.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.055   6.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.168   8.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.194   9.021   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.636   8.451   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.854   9.394   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.827   6.914   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.265   6.363   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.341   9.521   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.351  10.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.839  10.335   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.158   9.281   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.709   9.105   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.808   7.888   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.373   8.877   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.739   7.395   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.695   5.571   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.740   5.012   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.938   4.282   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.530   4.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.380   2.956   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.918   3.043   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.687   1.581   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.529   0.292   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.132   1.497   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.221   2.824   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.653   3.014   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.255   3.684   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.998   2.336   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.785   4.758   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.157   6.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.615   6.479   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.726   4.851   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.705   3.356   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.055   4.098   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.385   1.855   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.379   0.647   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.780  -0.848   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.711  -1.957   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.278  -1.192   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.674  -2.609   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.566  -2.036   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.351  -0.054   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.937  -1.478   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       7.898  -0.108   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.443   1.357   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.917   1.863   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.076   0.850   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.219   3.382   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      11.681   3.867   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.068   4.417   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.561   3.990   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.248   2.379   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.925   1.460   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.988   5.538   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.405   6.141   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       6.284   6.999   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.919   7.833   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.732  -0.011   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   66                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   65                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   66                                                  
CONECT   33   32   26   34                                                  
CONECT   34   33    4   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   65                                                  
CONECT   39   38   21   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   61                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51   52   61                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   53   61                                                  
CONECT   61   60   43   50                                                  
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   19   38                                                  
CONECT   66   32    2                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₂₆O₂₆

Average Mass

922.6220 Da

Monoisotopic Mass

922.07123 Da

IUPAC Name

12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1^{14,17}.1^{30,34}.0^{2,41}.0^{3,37}.0^{6,24}.0^{7,27}.0^{10,15}.0^{16,21}]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC2=C3C4C(=CC(=O)C(O)(O)C4(O)OC3=C1O)C(=O)OC1C3COC(=O)C4=CC(O)=C(O)C5=C4C4C(CC(=O)O5)C(=O)OC5=CC(=CC(O)=C5O)C(=O)OC(O3)C(OC2=O)C1OC4=O

InChI Identifier

InChI=1S/C40H26O26/c41-13-1-8-2-16(24(13)46)59-34(51)11-6-19(45)61-28-20-9(3-14(42)25(28)47)33(50)58-7-17-27-30(63-37(54)21(11)20)31(38(60-17)65-32(8)49)64-35(52)10-4-15(43)26(48)29-22(10)23-12(36(53)62-27)5-18(44)39(55,56)40(23,57)66-29/h1-5,11,17,21,23,27,30-31,38,41-43,46-48,55-57H,6-7H2

InChI Key

ANLFXIUFTZRGPW-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, 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
Phyllanthus amarus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Gallic acid or derivatives
Dihydroxybenzoic acid
Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Monosaccharide
Oxane
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Cyclic ketone
Carbonyl hydrate
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	2.15	ChemAxon
pKa (Strongest Acidic)	5.67	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	401.7 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	198.23 m³·mol⁻¹	ChemAxon
Polarizability	78.12 Å³	ChemAxon
Number of Rings	10	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

152771996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0293641 (12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone)

3D MOL for NP0293641 (12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone)

3D SDF for NP0293641 (12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone)

3D-SDF for NP0293641 (12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone)

PDB for NP0293641 (12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone)

3D PDB for NP0293641 (12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone)

SMILES for NP0293641 (12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone)

INCHI for NP0293641 (12,13,17,18,18,32,33,42,43-nonahydroxy-5,8,23,26,28,35,40,46,49-nonaoxadecacyclo[23.19.3.1¹⁴,¹⁷.1³⁰,³⁴.0²,⁴¹.0³,³⁷.0⁶,²⁴.0⁷,²⁷.0¹⁰,¹⁵.0¹⁶,²¹]nonatetraconta-1(44),2(41),10(15),11,13,20,30,32,34(48),42-decaen-4,9,19,22,29,36,39,45-octone)