NP-MRD: Showing NP-Card for streptomycin 6-phosphate (NP0241462)

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Record Information

Version

2.0

Created at

2022-09-07 01:32:57 UTC

Updated at

2022-09-07 01:32:57 UTC

NP-MRD ID

NP0241462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

streptomycin 6-phosphate

Description

streptomycin 6-phosphate is found in Streptomyces bikiniensis.

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533006041520052D          
 
 44 46  0  0  1  0            999 V2000
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M  END

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M  END

 
  Mrv1533006041520052D          
 
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   25.0727  -10.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3890  -16.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0978  -17.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6802  -14.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6437   -8.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3609   -8.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0798  -10.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0727   -8.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6763  -16.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9675  -15.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6400   -8.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3672  -10.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0836   -9.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9311   -7.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9273   -6.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2223   -8.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5740  -16.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3315  -16.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9496   -8.9825    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8265   -8.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9496   -9.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9496   -8.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  3  9  1  0  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  7 12  1  6  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 18 25  1  6  0  0  0
 19 26  1  6  0  0  0
 20 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 22 30  1  6  0  0  0
 24 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  6  7  1  0  0  0  0
 19 24  1  0  0  0  0
 22 27  1  0  0  0  0
 14 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0241462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1

> <INCHI_KEY>
BWVNOTYEDMJNDA-TWBNDLJKSA-N

> <FORMULA>
C21H40N7O15P

> <MOLECULAR_WEIGHT>
661.559

> <EXACT_MASS>
661.232000614

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.457509592363465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-7.611438144226626

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.17207929056657

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.147713078670443

> <JCHEM_PKA_STRONGEST_BASIC>
11.71651480345274

> <JCHEM_POLAR_SURFACE_AREA>
377.96000000000004

> <JCHEM_REFRACTIVITY>
160.34360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
streptomycin 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      41.897 -24.826   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.375 -23.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.362 -24.826   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.860 -26.114   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      44.170 -21.772   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.123 -22.468   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      39.898 -23.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.835 -25.678   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.370 -26.297   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.594 -28.542   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.135 -19.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.441 -22.884   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      37.519 -24.896   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      42.594 -30.091   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      41.249 -27.775   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      42.812 -19.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.479 -19.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.249 -30.872   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.926 -28.542   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.812 -17.542   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      40.672 -20.047   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      45.479 -17.542   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      46.802 -19.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      39.926 -30.091   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      41.249 -32.406   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      38.603 -27.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.135 -16.774   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      41.740 -16.685   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      39.349 -19.280   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      46.802 -16.767   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      38.596 -30.851   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      37.273 -28.542   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      44.128 -15.240   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      38.019 -20.040   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      39.356 -17.746   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      42.805 -14.480   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      42.798 -12.953   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      41.482 -15.247   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      44.005 -30.903   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      45.419 -30.083   0.000  0.00  0.00           C+0
HETATM   41  P   UNK     0      48.439 -16.767   0.000  0.00  0.00           P+0
HETATM   42  O   UNK     0      50.076 -16.767   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      48.439 -18.404   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      48.439 -15.131   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2    7                                                       
CONECT    7    3   12    6                                                  
CONECT    8    3   13                                                       
CONECT    9    3                                                            
CONECT   10    4   14   15                                                  
CONECT   11    5   16   17                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14   10   18   39                                                  
CONECT   15   10   19                                                       
CONECT   16   11   20   21                                                  
CONECT   17   11   22   23                                                  
CONECT   18   14   24   25                                                  
CONECT   19   15   26   24                                                  
CONECT   20   16   27   28                                                  
CONECT   21   16   29                                                       
CONECT   22   17   30   27                                                  
CONECT   23   17                                                            
CONECT   24   18   31   19                                                  
CONECT   25   18                                                            
CONECT   26   19   32                                                       
CONECT   27   20   33   22                                                  
CONECT   28   20                                                            
CONECT   29   21   34   35                                                  
CONECT   30   22   41                                                       
CONECT   31   24                                                            
CONECT   32   26                                                            
CONECT   33   27   36                                                       
CONECT   34   29                                                            
CONECT   35   29                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   14   40                                                       
CONECT   40   39                                                            
CONECT   41   30   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
Streptomycin 6-phosphoric acid	Generator

Chemical Formula

C₂₁H₄₀N₇O₁₅P

Average Mass

661.5590 Da

Monoisotopic Mass

661.23200 Da

IUPAC Name

{[(1S,2R,3S,4S,5R,6S)-2,4-dicarbamimidamido-5-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-3,6-dihydroxycyclohexyl]oxy}phosphonic acid

Traditional Name

streptomycin 6-phosphate

CAS Registry Number

Not Available

SMILES

CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O

InChI Identifier

InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1

InChI Key

BWVNOTYEDMJNDA-TWBNDLJKSA-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
Streptomyces bikiniensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Amino cyclitol glycoside
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Monoalkyl phosphate
Cyclitol or derivatives
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Alkyl phosphate
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
1,2-aminoalcohol
Guanidine
Secondary amine
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Carboximidamide
Acetal
Secondary aliphatic amine
Primary alcohol
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Amine
Organonitrogen compound
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

streptomycin phosphate (CHEBI:16479 )

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	-2.4	ALOGPS
logP	-7.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.15	ChemAxon
pKa (Strongest Basic)	11.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	377.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	160.34 m³·mol⁻¹	ChemAxon
Polarizability	60.46 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01138

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11953794

PDB ID

Not Available

ChEBI ID

16479

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for streptomycin 6-phosphate (NP0241462)

MOL for NP0241462 (streptomycin 6-phosphate)

3D MOL for NP0241462 (streptomycin 6-phosphate)

3D SDF for NP0241462 (streptomycin 6-phosphate)

3D-SDF for NP0241462 (streptomycin 6-phosphate)

PDB for NP0241462 (streptomycin 6-phosphate)

3D PDB for NP0241462 (streptomycin 6-phosphate)

SMILES for NP0241462 (streptomycin 6-phosphate)

INCHI for NP0241462 (streptomycin 6-phosphate)

Structure for NP0241462 (streptomycin 6-phosphate)

3D Structure for NP0241462 (streptomycin 6-phosphate)