NP-MRD: Showing NP-Card for 3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol (NP0280278)

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Record Information

Version

2.0

Created at

2022-09-09 05:58:23 UTC

Updated at

2022-09-09 05:58:23 UTC

NP-MRD ID

NP0280278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol

Description

3,7,11,15,19,23,27,31,35,39-Decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. 3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol is found in Gymnopilus spectabilis. Based on a literature review very few articles have been published on 3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207582D          

 62 61  0  0  0  0            999 V2000
   24.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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> <DATABASE_ID>
NP0280278

> <DATABASE_NAME>
NP-MRD

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CC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C50H102O12/c1-41(2,53)21-12-22-42(3,54)23-13-24-43(4,55)25-14-26-44(5,56)27-15-28-45(6,57)29-16-30-46(7,58)31-17-32-47(8,59)33-18-34-48(9,60)35-19-36-49(10,61)37-20-38-50(11,62)40(52)39-51/h40,51-62H,12-39H2,1-11H3

> <INCHI_KEY>
XNGQTUPBQVYCNE-UHFFFAOYSA-N

> <FORMULA>
C50H102O12

> <MOLECULAR_WEIGHT>
895.354

> <EXACT_MASS>
894.737128724

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
108.86516687753797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol

> <JCHEM_LOGP>
4.90733288233333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.733789240365148

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.166603860289424

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21797675063629895

> <JCHEM_POLAR_SURFACE_AREA>
242.75999999999996

> <JCHEM_REFRACTIVITY>
251.97840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      46.200 -26.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.430 -25.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      46.764 -24.570   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      44.096 -26.110   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      44.660 -24.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.120 -24.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.350 -22.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.810 -22.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.810 -21.133   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      40.810 -24.213   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      39.270 -22.673   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.500 -21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.960 -21.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.190 -20.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.524 -19.235   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      34.856 -20.775   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      35.420 -18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.880 -18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.110 -17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.570 -17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.570 -15.798   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.570 -18.878   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      30.030 -17.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.260 -16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.720 -16.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.950 -14.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.284 -13.900   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.616 -15.440   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      26.180 -13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.640 -13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.870 -12.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.330 -12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.330 -10.463   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.330 -13.543   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.790 -12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.020 -10.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.480 -10.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.376 -10.106   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.940  -8.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.630  -6.668   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.090  -5.128   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.090  -8.208   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.136  -4.771   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.700  -2.667   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.850   0.206   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.850  -2.874   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₁₀₂O₁₂

Average Mass

895.3540 Da

Monoisotopic Mass

894.73713 Da

IUPAC Name

3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol

Traditional Name

3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CO

InChI Identifier

InChI=1S/C50H102O12/c1-41(2,53)21-12-22-42(3,54)23-13-24-43(4,55)25-14-26-44(5,56)27-15-28-45(6,57)29-16-30-46(7,58)31-17-32-47(8,59)33-18-34-48(9,60)35-19-36-49(10,61)37-20-38-50(11,62)40(52)39-51/h40,51-62H,12-39H2,1-11H3

InChI Key

XNGQTUPBQVYCNE-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
Gymnopilus spectabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenols

Alternative Parents

Substituents

Polyterpenoid
Polyprenol skeleton
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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	4.91	ChemAxon
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	242.76 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	251.98 m³·mol⁻¹	ChemAxon
Polarizability	108.87 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

162971915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol (NP0280278)

MOL for NP0280278 (3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol)

3D MOL for NP0280278 (3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol)

3D SDF for NP0280278 (3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol)

3D-SDF for NP0280278 (3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol)

PDB for NP0280278 (3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol)

3D PDB for NP0280278 (3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol)

SMILES for NP0280278 (3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol)

INCHI for NP0280278 (3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol)

Structure for NP0280278 (3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol)

3D Structure for NP0280278 (3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol)