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Showing NP-Card for Casoxin D (NP0334057)

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Record Information
Version2.0
Created at2024-09-09 21:51:43 UTC
Updated at2024-09-09 21:51:43 UTC
NP-MRD IDNP0334057
Secondary Accession NumbersNone
Natural Product Identification
Common NameCasoxin D
DescriptionIsolated from the proteolytic digest of human milk casein
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334057 (Casoxin D)


  Mrv1533007131513542D          

 23 22  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22  9  1  0  0  0  0
 23  3  1  0  0  0  0
 23  9  1  0  0  0  0
M  END
Download

3D MOL for NP0334057 (Casoxin D)

Download
3D SDF for NP0334057 (Casoxin D)

  Mrv1533007131513542D          

 23 22  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22  9  1  0  0  0  0
 23  3  1  0  0  0  0
 23  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334057

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H7F13O/c1-3(2)23-9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h3H,1-2H3

> <INCHI_KEY>
INBRDFNDLUBSKE-UHFFFAOYSA-N

> <FORMULA>
C9H7F13O

> <MOLECULAR_WEIGHT>
378.133

> <EXACT_MASS>
378.028930964

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.958052139423433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(propan-2-yloxy)hexane

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
5.5037382059999995

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.586104062108191

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.86710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-isopropoxyhexane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334057 (Casoxin D)
Download
PDB for NP0334057 (Casoxin D)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.700  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       6.160  -1.540   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       6.160   1.540   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       4.620  -1.540   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       4.620   1.540   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       7.700  -1.540   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       7.700   1.540   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.080  -1.540   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       3.080   1.540   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0      10.780  -0.000   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       9.240  -1.540   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       9.240   1.540   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       1.540  -1.540   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2   23                                                  
CONECT    4    5    6   10   11                                             
CONECT    5    4    7   12   13                                             
CONECT    6    4    8   14   15                                             
CONECT    7    5    9   16   17                                             
CONECT    8    6   18   19   20                                             
CONECT    9    7   21   22   23                                             
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    5                                                            
CONECT   14    6                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    8                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22    9                                                            
CONECT   23    3    9                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0334057 (Casoxin D)
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SMILES for NP0334057 (Casoxin D)
CC(C)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
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INCHI for NP0334057 (Casoxin D)
InChI=1S/C9H7F13O/c1-3(2)23-9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h3H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H7F13O
Average Mass378.1330 Da
Monoisotopic Mass378.02893 Da
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(propan-2-yloxy)hexane
Traditional Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-isopropoxyhexane
CAS Registry NumberNot Available
SMILES
CC(C)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI Identifier
InChI=1S/C9H7F13O/c1-3(2)23-9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h3H,1-2H3
InChI KeyINBRDFNDLUBSKE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentDialkyl ethers  
Alternative Parents
Substituents
  • Dialkyl ether
    • 

  • Hydrocarbon derivative
    • 

  • Organofluoride
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl fluoride
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.09ALOGPS
logP5.5ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity46.87 m³·mol⁻¹ChemAxon
Polarizability19.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021372  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3015907  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available