NP-MRD: Showing NP-Card for (3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate (NP0239217)

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Record Information

Version

2.0

Created at

2022-09-06 22:45:39 UTC

Updated at

2022-09-06 22:45:39 UTC

NP-MRD ID

NP0239217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate

Description

(3R,4S,6S)-4-amino-15-bromo-8-oxa-6λ⁴-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]Octadeca-1(11),12(17),13,15-tetraen-6-one belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on (3R,4S,6S)-4-amino-15-bromo-8-oxa-6λ⁴-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]Octadeca-1(11),12(17),13,15-tetraen-6-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -3.5090   -1.0179    0.3801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    0.2691   -0.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5644    0.6285   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    1.4722   -2.3225 S   0  0  0  0  0  3  0  0  0  0  0  0
   -2.9999    2.0394   -3.7468 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.1823    0.1370   -2.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -0.2654   -1.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -0.7749   -0.8266 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -1.5429   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -0.6107    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    0.3624    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    1.0995    1.9899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.6258    1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502    0.9992    1.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    0.3145    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366    0.8081    1.8011 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6565   -0.7455    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -1.1513    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283   -0.4456    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    0.3466    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    0.2863   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0204   -1.8209   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963   -1.0661    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    1.0249    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    1.3273   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -0.2648   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -0.6691   -3.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    0.5685   -3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -2.2919    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -2.0874   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    1.9248    2.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590    1.8234    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -1.2780    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -1.9739   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    1.2500    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -0.5809    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    1.2798   -0.5104 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  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 20  1  0
 20 21  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 21  2  1  0
 19 13  1  0
 21  8  1  0
 19 10  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  1
  3 25  1  0
  3 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
  9 30  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  6
 12 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
M  CHG  2   4   1   5  -1
M  END


  Mrv1652309072200452D          

 21 24  0  0  1  0            999 V2000
    0.9152   -1.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -0.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1333   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    0.5933    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
   -0.8867    0.7502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4160    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -0.8266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633    0.2697    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2923    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976    0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -0.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 13 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21  8  1  6  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_ID>
NP0239217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H]1C[S@+]([O-])CON2CC3=C(C[C@H]12)NC1=CC(Br)=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C14H16BrN3O2S/c15-8-1-2-9-10-5-18-14(4-13(10)17-12(9)3-8)11(16)6-21(19)7-20-18/h1-3,11,14,17H,4-7,16H2/t11-,14-,21+/m1/s1

> <INCHI_KEY>
RWFOBQILSQRDFG-DAKYAEBGSA-N

> <FORMULA>
C14H16BrN3O2S

> <MOLECULAR_WEIGHT>
370.27

> <EXACT_MASS>
369.014661

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.726891841248694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,6S)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate

> <JCHEM_LOGP>
-0.04088535833333351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.554115765886248

> <JCHEM_PKA_STRONGEST_BASIC>
8.323992974933823

> <JCHEM_POLAR_SURFACE_AREA>
71.35000000000001

> <JCHEM_REFRACTIVITY>
86.6328

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,6S)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  N   UNK     0       1.708  -2.543   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.658  -1.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.249  -0.382   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.143   1.108   0.000  0.00  0.00           S+1
HETATM    5  O   UNK     0      -1.655   1.400   0.000  0.00  0.00           O-1
HETATM    6  C   UNK     0       0.777   2.343   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.316   2.393   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.315   1.222   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.771   1.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.934   0.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.641  -0.797   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.988  -1.543   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.114  -0.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.648  -0.625   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.531   0.637   0.000  0.00  0.00           C+0
HETATM   16 Br   UNK     0      12.065   0.504   0.000  0.00  0.00          Br+0
HETATM   17  C   UNK     0       9.879   2.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.345   2.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.462   0.903   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.185  -1.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.022  -0.290   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10   13                                                  
CONECT   20   11   21                                                       
CONECT   21   20    2    8                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₆BrN₃O₂S

Average Mass

370.2700 Da

Monoisotopic Mass

369.01466 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

N[C@@H]1C[S@+]([O-])CON2CC3=C(C[C@H]12)NC1=CC(Br)=CC=C31

InChI Identifier

InChI=1S/C14H16BrN3O2S/c15-8-1-2-9-10-5-18-14(4-13(10)17-12(9)3-8)11(16)6-21(19)7-20-18/h1-3,11,14,17H,4-7,16H2/t11-,14-,21+/m1/s1

InChI Key

RWFOBQILSQRDFG-DAKYAEBGSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Aralkylamine
Aryl bromide
Aryl halide
Benzenoid
Pyrrole
Heteroaromatic compound
Sulfoxide
Sulfinyl compound
Oxacycle
Azacycle
N-organohydroxylamine
Amine
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic nitrogen 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

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

163193356

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate (NP0239217)

MOL for NP0239217 ((3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate)

3D MOL for NP0239217 ((3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate)

3D SDF for NP0239217 ((3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate)

3D-SDF for NP0239217 ((3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate)

PDB for NP0239217 ((3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate)

3D PDB for NP0239217 ((3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate)

SMILES for NP0239217 ((3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate)

INCHI for NP0239217 ((3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate)

Structure for NP0239217 ((3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate)

3D Structure for NP0239217 ((3r,4s,6s)-4-amino-15-bromo-8-oxa-6-thia-9,18-diazatetracyclo[9.7.0.0³,⁹.0¹²,¹⁷]octadeca-1(11),12,14,16-tetraen-6-ium-6-olate)