NP-MRD: Showing NP-Card for 25-hydroxyhentriacontane-14,16-dione (NP0230294)

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Record Information

Version

2.0

Created at

2022-09-06 10:42:11 UTC

Updated at

2022-09-06 10:42:11 UTC

NP-MRD ID

NP0230294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-hydroxyhentriacontane-14,16-dione

Description

(S)-25-Hydroxy-14,16-hentriacontanedione 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. Thus, (S)-25-hydroxy-14,16-hentriacontanedione is considered to be a fatty alcohol lipid molecule (S)-25-Hydroxy-14,16-hentriacontanedione is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, (S)-25-Hydroxy-14,16-hentriacontanedione has been detected, but not quantified in, cereals and cereal products. 25-hydroxyhentriacontane-14,16-dione is found in Elymus lanceolatus, Hordeum vulgare, Secale cereale and Triticum turgidum. This could make (S)-25-hydroxy-14,16-hentriacontanedione a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306222D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 05061306222D          

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   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    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  6  1  0  0  0  0
  9  7  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
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 29 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 34 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0230294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-18-22-26-30(33)28-31(34)27-23-19-16-15-17-21-25-29(32)24-20-8-6-4-2/h29,32H,3-28H2,1-2H3

> <INCHI_KEY>
MBWYKVFQDJGFDD-UHFFFAOYSA-N

> <FORMULA>
C31H60O3

> <MOLECULAR_WEIGHT>
480.8063

> <EXACT_MASS>
480.454245786

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
65.00719798476729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
25-hydroxyhentriacontane-14,16-dione

> <ALOGPS_LOGP>
9.26

> <JCHEM_LOGP>
11.012134903999998

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.48417299279345

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252423664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748222043324486

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
147.4373

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxyhentriacontane-14,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      54.847  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      53.513   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.179  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      50.846   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.512  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.178   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      46.845  11.646   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      32.174   7.796   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      34.842   7.796   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   20                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   16   17                                                       
CONECT   16   15   19                                                       
CONECT   17   15   21                                                       
CONECT   18   14   22                                                       
CONECT   19   16   23                                                       
CONECT   20    8   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   29                                                       
CONECT   25   21   29                                                       
CONECT   26   22   30                                                       
CONECT   27   23   31                                                       
CONECT   28   30   31                                                       
CONECT   29   24   25   32                                                  
CONECT   30   26   28   33                                                  
CONECT   31   27   28   34                                                  
CONECT   32   29                                                            
CONECT   33   30                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₆₀O₃

Average Mass

480.8063 Da

Monoisotopic Mass

480.45425 Da

IUPAC Name

25-hydroxyhentriacontane-14,16-dione

Traditional Name

25-hydroxyhentriacontane-14,16-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC

InChI Identifier

InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-18-22-26-30(33)28-31(34)27-23-19-16-15-17-21-25-29(32)24-20-8-6-4-2/h29,32H,3-28H2,1-2H3

InChI Key

MBWYKVFQDJGFDD-UHFFFAOYSA-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
Elymus lanceolatus	LOTUS Database	35616633
Hordeum vulgare	LOTUS Database	35616633
Secale cereale	LOTUS Database	35616633
Triticum turgidum	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
1,3-diketone
1,3-dicarbonyl compound
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	9.26	ALOGPS
logP	11.01	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	147.44 m³·mol⁻¹	ChemAxon
Polarizability	65.01 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

HMDB0032125

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008847

KNApSAcK ID

Not Available

Chemspider ID

467835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

537150

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 25-hydroxyhentriacontane-14,16-dione (NP0230294)

MOL for NP0230294 (25-hydroxyhentriacontane-14,16-dione)

3D MOL for NP0230294 (25-hydroxyhentriacontane-14,16-dione)

3D SDF for NP0230294 (25-hydroxyhentriacontane-14,16-dione)

3D-SDF for NP0230294 (25-hydroxyhentriacontane-14,16-dione)

PDB for NP0230294 (25-hydroxyhentriacontane-14,16-dione)

3D PDB for NP0230294 (25-hydroxyhentriacontane-14,16-dione)

SMILES for NP0230294 (25-hydroxyhentriacontane-14,16-dione)

INCHI for NP0230294 (25-hydroxyhentriacontane-14,16-dione)

Structure for NP0230294 (25-hydroxyhentriacontane-14,16-dione)

3D Structure for NP0230294 (25-hydroxyhentriacontane-14,16-dione)