NP-MRD: Showing NP-Card for 5-Bromotrityrosine (NP0085564)

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Record Information

Version

2.0

Created at

2022-04-29 06:03:05 UTC

Updated at

2022-04-29 06:03:05 UTC

NP-MRD ID

NP0085564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Bromotrityrosine

Description

5-Bromotrityrosine belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton. 5-Bromotrityrosine is found in Cancer pagurus . Based on a literature review very few articles have been published on 5-Bromotrityrosine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208032D          

 40 42  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  2 40  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304292208032D          

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 19 21  2  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 37  2  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 12 39  2  0  0  0  0
  6 39  1  0  0  0  0
  2 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC1=CC=C(O)C(=C1)C1=C(O)C(=CC(CC(N)C(O)=O)=C1)C1=CC(CC(N)C(O)=O)=CC(Br)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28BrN3O9/c28-18-7-13(10-21(31)27(39)40)6-17(24(18)34)16-5-12(9-20(30)26(37)38)4-15(23(16)33)14-3-11(1-2-22(14)32)8-19(29)25(35)36/h1-7,19-21,32-34H,8-10,29-31H2,(H,35,36)(H,37,38)(H,39,40)

> <INCHI_KEY>
MGKJIPARDCVIIF-UHFFFAOYSA-N

> <FORMULA>
C27H28BrN3O9

> <MOLECULAR_WEIGHT>
618.437

> <EXACT_MASS>
617.100892

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.96880127806129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{3-[5,5'-bis(2-amino-2-carboxyethyl)-2,2'-dihydroxy-[1,1'-biphenyl]-3-yl]-5-bromo-4-hydroxyphenyl}propanoic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-4.350236447587699

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.521763877476193

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9796647156038638

> <JCHEM_PKA_STRONGEST_BASIC>
9.965644003383314

> <JCHEM_POLAR_SURFACE_AREA>
250.64999999999998

> <JCHEM_REFRACTIVITY>
147.0708

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{3-[5,5'-bis(2-amino-2-carboxyethyl)-2,2'-dihydroxy-[1,1'-biphenyl]-3-yl]-5-bromo-4-hydroxyphenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9 Br   UNK     0       8.002  -7.700   0.000  0.00  0.00          Br+0
HETATM   10  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   39                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   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                                                            
CONECT   33   26   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   24   36                                                  
CONECT   36   35                                                            
CONECT   37   23   13   38                                                  
CONECT   38   37                                                            
CONECT   39   12    6                                                       
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈BrN₃O₉

Average Mass

618.4370 Da

Monoisotopic Mass

617.10089 Da

IUPAC Name

2-amino-3-{3-[5,5'-bis(2-amino-2-carboxyethyl)-2,2'-dihydroxy-[1,1'-biphenyl]-3-yl]-5-bromo-4-hydroxyphenyl}propanoic acid

Traditional Name

2-amino-3-{3-[5,5'-bis(2-amino-2-carboxyethyl)-2,2'-dihydroxy-[1,1'-biphenyl]-3-yl]-5-bromo-4-hydroxyphenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C(=C1)C1=C(O)C(=CC(CC(N)C(O)=O)=C1)C1=CC(CC(N)C(O)=O)=CC(Br)=C1O)C(O)=O

InChI Identifier

InChI=1S/C27H28BrN3O9/c28-18-7-13(10-21(31)27(39)40)6-17(24(18)34)16-5-12(9-20(30)26(37)38)4-15(23(16)33)14-3-11(1-2-22(14)32)8-19(29)25(35)36/h1-7,19-21,32-34H,8-10,29-31H2,(H,35,36)(H,37,38)(H,39,40)

InChI Key

MGKJIPARDCVIIF-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
Cancer pagurus	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

M-terphenyls

Alternative Parents

Substituents

Tyrosine or derivatives
Meta-terphenyl
Phenylalanine or derivatives
Brominated biphenyl
Biphenyl
3-phenylpropanoic-acid
Alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Tricarboxylic acid or derivatives
2-halophenol
2-bromophenol
Phenol
Aralkylamine
Bromobenzene
Halobenzene
1-hydroxy-2-unsubstituted benzenoid
Aryl bromide
Aryl halide
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Organohalogen compound
Organobromide
Carbonyl group
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organooxygen compound
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Amine
Primary aliphatic amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-1.8	ALOGPS
logP	-4.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	0.98	ChemAxon
pKa (Strongest Basic)	9.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	250.65 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147.07 m³·mol⁻¹	ChemAxon
Polarizability	58.97 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00055467

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

102150466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-Bromotrityrosine (NP0085564)

MOL for NP0085564 (5-Bromotrityrosine)

3D MOL for NP0085564 (5-Bromotrityrosine)

3D SDF for NP0085564 (5-Bromotrityrosine)

3D-SDF for NP0085564 (5-Bromotrityrosine)

PDB for NP0085564 (5-Bromotrityrosine)

3D PDB for NP0085564 (5-Bromotrityrosine)

SMILES for NP0085564 (5-Bromotrityrosine)

INCHI for NP0085564 (5-Bromotrityrosine)

Structure for NP0085564 (5-Bromotrityrosine)

3D Structure for NP0085564 (5-Bromotrityrosine)