NP-MRD: Showing NP-Card for tritriacontane-6,8-diol (NP0156841)

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Record Information

Version

2.0

Created at

2022-09-02 14:06:48 UTC

Updated at

2022-09-02 14:06:48 UTC

NP-MRD ID

NP0156841

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tritriacontane-6,8-diol

Description

Erythro-6,8-Tritriacontanediol, also known as 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. Erythro-6,8-Tritriacontanediol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, erythro-6,8-Tritriacontanediol has been detected, but not quantified in, fats and oils. tritriacontane-6,8-diol is found in Carthamus tinctorius. This could make erythro-6,8-tritriacontanediol a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061312222D          

 35 34  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv0541 05061312222D          

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  -11.2776    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8487    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    7.7487    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 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  6  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156841

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H68O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33(35)31-32(34)29-27-6-4-2/h32-35H,3-31H2,1-2H3

> <INCHI_KEY>
KEXVEKKEEPRUMX-UHFFFAOYSA-N

> <FORMULA>
C33H68O2

> <MOLECULAR_WEIGHT>
496.8918

> <EXACT_MASS>
496.52193142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64291745205556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontane-6,8-diol

> <ALOGPS_LOGP>
10.16

> <JCHEM_LOGP>
12.288260787666667

> <ALOGPS_LOGS>
-7.41

> <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>
156.9306

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tritriacontane-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     -29.054  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.624  16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -27.720  16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.290  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.386  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.957  16.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -25.053  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -23.719  16.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.385  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.052  16.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.718  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.384  16.774   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.051  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.717  16.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.383  16.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.049  16.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.716  16.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.382  16.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.048  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.715  16.774   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.381  16.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.047  16.774   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.714  16.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.380  16.774   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.046  16.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.287  16.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.623  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.621  16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.289  16.774   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.955  16.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.622  16.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.956  16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.288  16.004   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.956  14.464   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.288  14.464   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   27                                                       
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   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   28                                                       
CONECT   27    6   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   32                                                       
CONECT   30   28   33                                                       
CONECT   31   32   33                                                       
CONECT   32   29   31   34                                                  
CONECT   33   30   31   35                                                  
CONECT   34   32                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Value	Source
6,8-Tritriacontanediol	HMDB
Erythro-form	HMDB

Chemical Formula

C₃₃H₆₈O₂

Average Mass

496.8918 Da

Monoisotopic Mass

496.52193 Da

IUPAC Name

tritriacontane-6,8-diol

Traditional Name

tritriacontane-6,8-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C33H68O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33(35)31-32(34)29-27-6-4-2/h32-35H,3-31H2,1-2H3

InChI Key

KEXVEKKEEPRUMX-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	10.16	ALOGPS
logP	12.29	ChemAxon
logS	-7.4	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	30	ChemAxon
Refractivity	156.93 m³·mol⁻¹	ChemAxon
Polarizability	70.64 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

HMDB0041072

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020947

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

85104056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for tritriacontane-6,8-diol (NP0156841)

MOL for NP0156841 (tritriacontane-6,8-diol)

3D MOL for NP0156841 (tritriacontane-6,8-diol)

3D SDF for NP0156841 (tritriacontane-6,8-diol)

3D-SDF for NP0156841 (tritriacontane-6,8-diol)

PDB for NP0156841 (tritriacontane-6,8-diol)

3D PDB for NP0156841 (tritriacontane-6,8-diol)

SMILES for NP0156841 (tritriacontane-6,8-diol)

INCHI for NP0156841 (tritriacontane-6,8-diol)

Structure for NP0156841 (tritriacontane-6,8-diol)

3D Structure for NP0156841 (tritriacontane-6,8-diol)