NP-MRD: Showing NP-Card for nonacosane-6,8-diol (NP0292720)

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Record Information

Version

2.0

Created at

2022-09-10 00:23:24 UTC

Updated at

2022-09-10 00:23:25 UTC

NP-MRD ID

NP0292720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nonacosane-6,8-diol

Description

Erythro-6,8-Nonacosanediol, also known as nonacosane-68-diol or erythro-form, 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, erythro-6,8-nonacosanediol is considered to be a fatty alcohol lipid molecule. Erythro-6,8-Nonacosanediol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, erythro-6,8-Nonacosanediol has been detected, but not quantified in, fats and oils and herbs and spices. nonacosane-6,8-diol is found in Carthamus tinctorius. This could make erythro-6,8-nonacosanediol a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 05061312222D          

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M  END

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M  END

  Mrv0541 05061312222D          

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    3.3434    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.3197    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 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3

> <INCHI_KEY>
DAGYDJHSDMRWJX-UHFFFAOYSA-N

> <FORMULA>
C29H60O2

> <MOLECULAR_WEIGHT>
440.7855

> <EXACT_MASS>
440.459331164

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
62.063667359582126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosane-6,8-diol

> <ALOGPS_LOGP>
9.63

> <JCHEM_LOGP>
10.509986127666668

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027470301903

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221442789168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832777780089

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
138.5266

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosane-6,8-diol

> <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     -24.434  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.576  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.766  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.242  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.433  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.099  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.765  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.432  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.098  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.764  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.431  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.097  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.763  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.429  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.096  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.762  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.428  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.095  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.761  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.427  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.908  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.906  13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.575  14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.240  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.907  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.241  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.574  13.337   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.241  11.797   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.574  11.797   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   23                                                       
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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   24                                                       
CONECT   23    6   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   28                                                       
CONECT   26   24   29                                                       
CONECT   27   28   29                                                       
CONECT   28   25   27   30                                                  
CONECT   29   26   27   31                                                  
CONECT   30   28                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

View in JSmol

Synonyms

Value	Source
Nonacosane-68-diol	HMDB
6,8-Nonacosanediol	HMDB
Erythro-form	HMDB
6,8-Dihydroxynonacosane	HMDB
C29-Alkane-6,8-diol	HMDB

Chemical Formula

C₂₉H₆₀O₂

Average Mass

440.7855 Da

Monoisotopic Mass

440.45933 Da

IUPAC Name

nonacosane-6,8-diol

Traditional Name

nonacosane-6,8-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3

InChI Key

DAGYDJHSDMRWJX-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
Carthamus tinctorius	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
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	9.63	ALOGPS
logP	10.51	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	138.53 m³·mol⁻¹	ChemAxon
Polarizability	62.06 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

HMDB0041067

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020942

KNApSAcK ID

Not Available

Chemspider ID

115326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for nonacosane-6,8-diol (NP0292720)

MOL for NP0292720 (nonacosane-6,8-diol)

3D MOL for NP0292720 (nonacosane-6,8-diol)

3D SDF for NP0292720 (nonacosane-6,8-diol)

3D-SDF for NP0292720 (nonacosane-6,8-diol)

PDB for NP0292720 (nonacosane-6,8-diol)

3D PDB for NP0292720 (nonacosane-6,8-diol)

SMILES for NP0292720 (nonacosane-6,8-diol)

INCHI for NP0292720 (nonacosane-6,8-diol)

Structure for NP0292720 (nonacosane-6,8-diol)

3D Structure for NP0292720 (nonacosane-6,8-diol)