NP-MRD: Showing NP-Card for 6-Hydroxy-8-pentacosanone (NP0335375)

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Record Information

Version

2.0

Created at

2024-09-11 01:18:55 UTC

Updated at

2024-09-11 01:18:55 UTC

NP-MRD ID

NP0335375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-Hydroxy-8-pentacosanone

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262303512D          

 27 26  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
M  END


  Mrv2104 05262303512D          

 27 26  0  0  0  0            999 V2000
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1/C25H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h24,26H,3-23H2,1-2H3

> <INCHI_KEY>
GWONURZMUVCQJN-UHFFFAOYNA-N

> <FORMULA>
C25H50O2

> <MOLECULAR_WEIGHT>
382.673

> <EXACT_MASS>
382.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.67350858797626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxypentacosan-8-one

> <JCHEM_LOGP>
9.167913735333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.08534883413194

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614646119952395

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
118.98409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxypentacosan-8-one

> <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     -19.814  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.195  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.861  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.146  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.527  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.479  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.145  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.812  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.478  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.144  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.811  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.477  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.143  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.809  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.476  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.142  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.194  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.192  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.860  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.525  11.439   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.193  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.526  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.859  10.669   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.526   9.129   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.859   9.129   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   19                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   20                                                       
CONECT   19    6   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   24                                                       
CONECT   22   20   25                                                       
CONECT   23   24   25                                                       
CONECT   24   21   23   26                                                  
CONECT   25   22   23   27                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₅₀O₂

Average Mass

382.6730 Da

Monoisotopic Mass

382.38108 Da

IUPAC Name

6-hydroxypentacosan-8-one

Traditional Name

6-hydroxypentacosan-8-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC

InChI Identifier

InChI=1/C25H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h24,26H,3-23H2,1-2H3

InChI Key

GWONURZMUVCQJN-UHFFFAOYNA-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	9.17	ChemAxon
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	118.98 m³·mol⁻¹	ChemAxon
Polarizability	52.67 Å³	ChemAxon
Number of Rings	0	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 6-Hydroxy-8-pentacosanone (NP0335375)

MOL for NP0335375 (6-Hydroxy-8-pentacosanone)

3D MOL for NP0335375 (6-Hydroxy-8-pentacosanone)

3D SDF for NP0335375 (6-Hydroxy-8-pentacosanone)

3D-SDF for NP0335375 (6-Hydroxy-8-pentacosanone)

PDB for NP0335375 (6-Hydroxy-8-pentacosanone)

3D PDB for NP0335375 (6-Hydroxy-8-pentacosanone)

SMILES for NP0335375 (6-Hydroxy-8-pentacosanone)

INCHI for NP0335375 (6-Hydroxy-8-pentacosanone)

Structure for NP0335375 (6-Hydroxy-8-pentacosanone)

3D Structure for NP0335375 (6-Hydroxy-8-pentacosanone)