NP-MRD: Showing NP-Card for 2,6-Dimethyl-7-octene-2,3,6-triol (NP0137079)

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Record Information

Version

2.0

Created at

2022-05-30 16:41:04 UTC

Updated at

2022-05-30 16:41:04 UTC

NP-MRD ID

NP0137079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-Dimethyl-7-octene-2,3,6-triol

Description

2,6-Dimethyl-7-octene-2,3,6-triol 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, 2,6-dimethyl-7-octene-2,3,6-triol is considered to be a fatty alcohol lipid molecule. 2,6-Dimethyl-7-octene-2,3,6-triol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 2,6-Dimethyl-7-octene-2,3,6-triol has been detected, but not quantified in, a few different foods, such as alcoholic beverages, common grapes, and fruits. 2,6-Dimethyl-7-octene-2,3,6-triol is found in Cnidium monnieri. This could make 2,6-dimethyl-7-octene-2,3,6-triol a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 32  0  0  0  0  0  0  0  0999 V2000
    3.7447    1.6472   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    0.9538   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.1054    0.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2113   -1.0225    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.7884    1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4964   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    0.5983   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    0.1910   -0.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3956    1.3313   -0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.6931    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    0.0054    1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -1.0644   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -1.8357    0.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    2.2935   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    1.5827    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    1.0083   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137   -1.2561   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.6014    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -1.8967    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    1.7187    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336   -1.1936   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -1.0844    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    1.2274   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    1.2390    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -0.3396   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260    1.8845   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    1.0193    1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766   -0.5827    2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128    0.0386    2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576   -0.1660   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -1.7192   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -1.6607    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -2.0205    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  1  0
 10 13  1  0
 10  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  1
  3  2  1  0
  2  1  2  3
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
  8 25  1  6
  9 26  1  0
  7 23  1  0
  7 24  1  0
  6 21  1  0
  6 22  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  2 16  1  0
  1 14  1  0
  1 15  1  0
M  END

3,7-dimethyloct-1-en-3,6,7-triol
  Mrv1572001071617062D          
  Mrv0541 01231310582D          
 13 12  0  0  0  0            999 V2000
   -2.3277    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.7696    0.0000 O   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
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C(O)CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3

> <INCHI_KEY>
CNYFGLAROLNGDG-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.371009954825656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyloct-7-ene-2,3,6-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5070536420000009

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.670135913105813

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.789625367565751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928368277329806

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
52.554199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyloct-7-ene-2,3,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3,7-dimethyloct-1-en-3,6,7-triol                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -4.345   3.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.345   2.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.011   1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.011  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.345  -0.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.678  -0.990   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.011   4.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.678   3.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.678   2.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.011   5.940   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.469  -0.041   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.524   1.031   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.678   5.170   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6   11                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   10   13                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀O₃

Average Mass

188.2670 Da

Monoisotopic Mass

188.14124 Da

IUPAC Name

2,6-dimethyloct-7-ene-2,3,6-triol

Traditional Name

2,6-dimethyloct-7-ene-2,3,6-triol

CAS Registry Number

Not Available

SMILES

CC(C)(O)C(O)CCC(C)(O)C=C

InChI Identifier

InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3

InChI Key

CNYFGLAROLNGDG-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
Cnidium monnieri	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
Tertiary alcohol
Secondary alcohol
Polyol
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	0.51	ALOGPS
logP	0.51	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.55 m³·mol⁻¹	ChemAxon
Polarizability	21.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017425

KNApSAcK ID

C00010310

Chemspider ID

10260607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15241411

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2,6-Dimethyl-7-octene-2,3,6-triol (NP0137079)

MOL for NP0137079 (2,6-Dimethyl-7-octene-2,3,6-triol)

3D MOL for NP0137079 (2,6-Dimethyl-7-octene-2,3,6-triol)

3D SDF for NP0137079 (2,6-Dimethyl-7-octene-2,3,6-triol)

3D-SDF for NP0137079 (2,6-Dimethyl-7-octene-2,3,6-triol)

PDB for NP0137079 (2,6-Dimethyl-7-octene-2,3,6-triol)

3D PDB for NP0137079 (2,6-Dimethyl-7-octene-2,3,6-triol)

SMILES for NP0137079 (2,6-Dimethyl-7-octene-2,3,6-triol)

INCHI for NP0137079 (2,6-Dimethyl-7-octene-2,3,6-triol)

Structure for NP0137079 (2,6-Dimethyl-7-octene-2,3,6-triol)

3D Structure for NP0137079 (2,6-Dimethyl-7-octene-2,3,6-triol)