NP-MRD: Showing NP-Card for Lucyobroside (NP0335935)

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Record Information

Version

2.0

Created at

2024-09-11 03:56:13 UTC

Updated at

2024-09-11 03:56:13 UTC

NP-MRD ID

NP0335935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lucyobroside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306282D          

 49 49  0  0  0  0            999 V2000
   30.7223    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48 30  1  0  0  0  0
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 49 34  1  0  0  0  0
 49 39  1  0  0  0  0
M  END


  Mrv2104 05262306282D          

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    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4354    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7210    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0335935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)C(\O)=N\C(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C39H73NO9/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-19-14-12-10-8-6-4-2/h18,20,25,27,31-37,39,41-46H,3-17,19,21-24,26,28-30H2,1-2H3,(H,40,47)/b20-18+,27-25+

> <INCHI_KEY>
ILIBLZKROFPFRG-OQHYMBEVNA-N

> <FORMULA>
C39H73NO9

> <MOLECULAR_WEIGHT>
700.011

> <EXACT_MASS>
699.528532935

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.2401725677433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-4,8-dien-2-yl]tetradecanimidic acid

> <JCHEM_LOGP>
8.236567382666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203428504857106

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9775095473787987

> <JCHEM_PKA_STRONGEST_BASIC>
1.722004743204488

> <JCHEM_POLAR_SURFACE_AREA>
172.42999999999998

> <JCHEM_REFRACTIVITY>
196.71850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-4,8-dien-2-yl]tetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      57.348   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      56.015   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      54.681   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      53.347   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      52.014   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.680   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.346   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.013   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.679   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.345   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.011   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.678   7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.344   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.010   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.343   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.341   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009  14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.676   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.676   7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.675   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.676  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.342  14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.008  12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008   7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      33.342  11.550   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      33.342   6.930   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      37.343  13.860   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      36.009   5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      30.675   5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      33.342  16.170   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      30.675  14.630   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      30.675  11.550   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      32.008   9.240   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      33.342  10.010   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      34.676  12.320   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   19                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19   14   22                                                       
CONECT   20   18   21                                                       
CONECT   21   20   23                                                       
CONECT   22   19   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   32                                                       
CONECT   28   26   33                                                       
CONECT   29   34   41                                                       
CONECT   30   31   48                                                       
CONECT   31   30   32   40                                                  
CONECT   32   27   31   42                                                  
CONECT   33   28   38   43                                                  
CONECT   34   29   35   49                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   39   46                                                  
CONECT   38   33   40   47                                                  
CONECT   39   37   48   49                                                  
CONECT   40   31   38                                                       
CONECT   41   29                                                            
CONECT   42   32                                                            
CONECT   43   33                                                            
CONECT   44   35                                                            
CONECT   45   36                                                            
CONECT   46   37                                                            
CONECT   47   38                                                            
CONECT   48   30   39                                                       
CONECT   49   34   39                                                       
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₇₃NO₉

Average Mass

700.0110 Da

Monoisotopic Mass

699.52853 Da

IUPAC Name

(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-4,8-dien-2-yl]tetradecanimidic acid

Traditional Name

(Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-4,8-dien-2-yl]tetradecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)C(\O)=N\C(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCCC

InChI Identifier

InChI=1/C39H73NO9/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-19-14-12-10-8-6-4-2/h18,20,25,27,31-37,39,41-46H,3-17,19,21-24,26,28-30H2,1-2H3,(H,40,47)/b20-18+,27-25+

InChI Key

ILIBLZKROFPFRG-OQHYMBEVNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	8.24	ChemAxon
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	172.43 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	196.72 m³·mol⁻¹	ChemAxon
Polarizability	86.24 Å³	ChemAxon
Number of Rings	1	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 Lucyobroside (NP0335935)

MOL for NP0335935 (Lucyobroside)

3D MOL for NP0335935 (Lucyobroside)

3D SDF for NP0335935 (Lucyobroside)

3D-SDF for NP0335935 (Lucyobroside)

PDB for NP0335935 (Lucyobroside)

3D PDB for NP0335935 (Lucyobroside)

SMILES for NP0335935 (Lucyobroside)

INCHI for NP0335935 (Lucyobroside)

Structure for NP0335935 (Lucyobroside)

3D Structure for NP0335935 (Lucyobroside)