NP-MRD: Showing NP-Card for Antibiotic MM 44787 (NP0061987)

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Record Information

Version

2.0

Created at

2022-04-28 06:40:47 UTC

Updated at

2022-04-28 06:40:47 UTC

NP-MRD ID

NP0061987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic MM 44787

Description

Antibiotic MM 44787 is found in Streptomyces lateritius and Streptomyces lateritius ATCC 19913.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208402D          

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M  END

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M  END


  Mrv1652304282208402D          

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M  END
> <DATABASE_ID>
NP0061987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](CC[C@H]1O)O[C@@H]1C[C@H]2O[C@@H](C)[C@]1(O)C1=C(O)C3=C(C(O)=C21)C(=O)C(\C=C\CC(O)=O)=C(O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O12/c1-9-12(27)6-7-16(36-9)38-14-8-13-17-20(26(14,35)10(2)37-13)24(33)19-18(23(17)32)21(30)11(22(31)25(19)34)4-3-5-15(28)29/h3-4,9-10,12-14,16,27,31-33,35H,5-8H2,1-2H3,(H,28,29)/b4-3+/t9-,10-,12+,13+,14+,16+,26+/m0/s1

> <INCHI_KEY>
HHZJRUQBPXYJQB-ZIRCLACMSA-N

> <FORMULA>
C26H28O12

> <MOLECULAR_WEIGHT>
532.498

> <EXACT_MASS>
532.158076342

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.648047859644954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-[(1R,12R,14S,15R)-1,3,6,10-tetrahydroxy-15-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-methyl-5,8-dioxo-13-oxatetracyclo[10.2.2.0^{2,11}.0^{4,9}]hexadeca-2,4(9),6,10-tetraen-7-yl]but-3-enoic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
1.2558675953333327

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.587051066066326

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9927330645520014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150846787141522

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999994

> <JCHEM_REFRACTIVITY>
130.54119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-[(1R,12R,14S,15R)-1,3,6,10-tetrahydroxy-15-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-methyl-5,8-dioxo-13-oxatetracyclo[10.2.2.0^{2,11}.0^{4,9}]hexadeca-2,4(9),6,10-tetraen-7-yl]but-3-enoic acid

> <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      10.694   1.956   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.362   1.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.780   2.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.071   1.573   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.496   2.255   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.125  -0.018   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.062   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.062  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.201  -1.150   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.729  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.019  -2.362   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.395  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.395   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.729   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.007   4.136   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.061   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.728   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.882  -0.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.061  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.337  -2.396   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.394  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.060  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.060   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.394   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.137   1.283   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.137   0.257   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.434   0.520   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.267   1.863   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.533   3.217   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.339   4.529   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.879   4.487   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.612   3.133   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.806   1.821   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.422   3.169   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668   5.959   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.311  -0.940   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.872  -2.352   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.069   3.855   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    7   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   38                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   12   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   26   37                                             
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   31                                                            
CONECT   36   22                                                            
CONECT   37   21                                                            
CONECT   38   16                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₁₂

Average Mass

532.4980 Da

Monoisotopic Mass

532.15808 Da

IUPAC Name

(3E)-4-[(1R,12R,14S,15R)-1,3,6,10-tetrahydroxy-15-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-methyl-5,8-dioxo-13-oxatetracyclo[10.2.2.0^{2,11}.0^{4,9}]hexadeca-2,4(9),6,10-tetraen-7-yl]but-3-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](CC[C@H]1O)O[C@@H]1C[C@H]2O[C@@H](C)[C@]1(O)C1=C(O)C3=C(C(O)=C21)C(=O)C(\C=C\CC(O)=O)=C(O)C3=O

InChI Identifier

InChI=1S/C26H28O12/c1-9-12(27)6-7-16(36-9)38-14-8-13-17-20(26(14,35)10(2)37-13)24(33)19-18(23(17)32)21(30)11(22(31)25(19)34)4-3-5-15(28)29/h3-4,9-10,12-14,16,27,31-33,35H,5-8H2,1-2H3,(H,28,29)/b4-3+/t9-,10-,12+,13+,14+,16+,26+/m0/s1

InChI Key

HHZJRUQBPXYJQB-ZIRCLACMSA-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
Streptomyces lateritius	LOTUS Database	35616633
Streptomyces lateritius ATCC 19913	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	0.6	ALOGPS
logP	1.26	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.54 m³·mol⁻¹	ChemAxon
Polarizability	52.65 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic MM 44787 (NP0061987)

MOL for NP0061987 (Antibiotic MM 44787)

3D MOL for NP0061987 (Antibiotic MM 44787)

3D SDF for NP0061987 (Antibiotic MM 44787)

3D-SDF for NP0061987 (Antibiotic MM 44787)

PDB for NP0061987 (Antibiotic MM 44787)

3D PDB for NP0061987 (Antibiotic MM 44787)

SMILES for NP0061987 (Antibiotic MM 44787)

INCHI for NP0061987 (Antibiotic MM 44787)

Structure for NP0061987 (Antibiotic MM 44787)

3D Structure for NP0061987 (Antibiotic MM 44787)