NP-MRD: Showing NP-Card for (6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol (NP0228643)

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Record Information

Version

2.0

Created at

2022-09-06 08:22:37 UTC

Updated at

2022-09-06 08:22:38 UTC

NP-MRD ID

NP0228643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol

Description

SCHEMBL2837178 belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review very few articles have been published on SCHEMBL2837178.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210222D          

 52 51  0  0  0  0            999 V2000
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  6 49  1  0  0  0  0
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 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END

     RDKit          3D

128127  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062210222D          

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 49 50  1  0  0  0  0
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 49 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228643

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H76O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-32,47-48,51-52H,33-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+

> <INCHI_KEY>
YDHWOAQKEXVUAU-AJKRBSIJSA-N

> <FORMULA>
C50H76O2

> <MOLECULAR_WEIGHT>
709.156

> <EXACT_MASS>
708.584531687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
94.60875649780883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol

> <JCHEM_LOGP>
12.960998284666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.47127474044147

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47127474044147

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5420344328669201

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
247.12460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.695  33.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.362  32.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.028  33.316   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.362  31.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.028  30.236   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.028  28.696   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.694  27.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.694  26.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.360  25.616   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.027  26.386   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.360  24.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.027  23.306   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.027  21.766   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.693  20.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.359  21.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.693  19.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.359  18.686   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.359  17.146   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.026  16.376   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.692  17.146   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.026  14.836   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.692  14.066   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.692  12.526   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.358  11.756   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.358  10.216   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.692   9.446   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.025   9.446   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.025   7.906   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.691   7.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.691   5.596   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.025   4.826   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.357   4.826   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.357   3.286   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.976   2.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.357   0.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.977  -4.414   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.977  -5.954   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.311  -6.724   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.644  -6.724   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.747  -2.667   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.311  -0.564   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -16.362  27.926   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.695  27.156   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -15.592  26.593   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -17.132  29.260   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   39   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49    6   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₇₆O₂

Average Mass

709.1560 Da

Monoisotopic Mass

708.58453 Da

IUPAC Name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol

Traditional Name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC(CC=C(C)C)C(C)(C)O)C(C)(C)O

InChI Identifier

InChI=1S/C50H76O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-32,47-48,51-52H,33-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+

InChI Key

YDHWOAQKEXVUAU-AJKRBSIJSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Tertiary 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	12.96	ChemAxon
pKa (Strongest Acidic)	19.47	ChemAxon
pKa (Strongest Basic)	-0.54	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	22	ChemAxon
Refractivity	247.12 m³·mol⁻¹	ChemAxon
Polarizability	94.61 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

78435959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87443395

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol (NP0228643)

MOL for NP0228643 ((6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol)

3D MOL for NP0228643 ((6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol)

3D SDF for NP0228643 ((6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol)

3D-SDF for NP0228643 ((6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol)

PDB for NP0228643 ((6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol)

3D PDB for NP0228643 ((6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol)

SMILES for NP0228643 ((6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol)

INCHI for NP0228643 ((6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol)

Structure for NP0228643 ((6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol)

3D Structure for NP0228643 ((6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol)