NP-MRD: Showing NP-Card for (28s)-28-hydroxypentatriacontan-7-one (NP0219957)

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Record Information

Version

1.0

Created at

2022-09-05 21:07:55 UTC

Updated at

2022-09-05 21:07:55 UTC

NP-MRD ID

NP0219957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(28s)-28-hydroxypentatriacontan-7-one

Description

(28S)-28-hydroxypentatriacontan-7-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (28s)-28-hydroxypentatriacontan-7-one is found in Leucas aspera. Based on a literature review very few articles have been published on (28S)-28-hydroxypentatriacontan-7-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223072D          

 37 36  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052223072D          

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   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0868   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@H](O)CCCCCCCCCCCCCCCCCCCCC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H70O2/c1-3-5-7-23-27-31-35(37)33-29-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-24-28-32-34(36)30-26-8-6-4-2/h35,37H,3-33H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
VLWNQJCOTZJFAE-DHUJRADRSA-N

> <FORMULA>
C35H70O2

> <MOLECULAR_WEIGHT>
522.943

> <EXACT_MASS>
522.537581494

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
74.22155034497614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(28S)-28-hydroxypentatriacontan-7-one

> <JCHEM_LOGP>
13.45769292533333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.48417299264256

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748223652081085

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
165.14810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(28S)-28-hydroxypentatriacontan-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      44.962  19.799   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.630  22.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      52.964  21.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      54.298  22.109   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      55.632  21.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      56.965  22.109   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      58.299  21.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      59.633  22.109   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      62.300  22.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      63.634  21.339   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      72.969  23.649   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      80.971  22.109   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₇₀O₂

Average Mass

522.9430 Da

Monoisotopic Mass

522.53758 Da

IUPAC Name

(28S)-28-hydroxypentatriacontan-7-one

Traditional Name

(28S)-28-hydroxypentatriacontan-7-one

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@H](O)CCCCCCCCCCCCCCCCCCCCC(=O)CCCCCC

InChI Identifier

InChI=1S/C35H70O2/c1-3-5-7-23-27-31-35(37)33-29-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-24-28-32-34(36)30-26-8-6-4-2/h35,37H,3-33H2,1-2H3/t35-/m0/s1

InChI Key

VLWNQJCOTZJFAE-DHUJRADRSA-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
Leucas aspera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	13.46	ChemAxon
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	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	32	ChemAxon
Refractivity	165.15 m³·mol⁻¹	ChemAxon
Polarizability	74.22 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

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163042280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (28s)-28-hydroxypentatriacontan-7-one (NP0219957)

MOL for NP0219957 ((28s)-28-hydroxypentatriacontan-7-one)

3D MOL for NP0219957 ((28s)-28-hydroxypentatriacontan-7-one)

3D SDF for NP0219957 ((28s)-28-hydroxypentatriacontan-7-one)

3D-SDF for NP0219957 ((28s)-28-hydroxypentatriacontan-7-one)

PDB for NP0219957 ((28s)-28-hydroxypentatriacontan-7-one)

3D PDB for NP0219957 ((28s)-28-hydroxypentatriacontan-7-one)

SMILES for NP0219957 ((28s)-28-hydroxypentatriacontan-7-one)

INCHI for NP0219957 ((28s)-28-hydroxypentatriacontan-7-one)

Structure for NP0219957 ((28s)-28-hydroxypentatriacontan-7-one)

3D Structure for NP0219957 ((28s)-28-hydroxypentatriacontan-7-one)