NP-MRD: Showing NP-Card for pectenol a/ (pectenol) (NP0214741)

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Record Information

Version

2.0

Created at

2022-09-05 14:07:54 UTC

Updated at

2022-09-05 14:07:54 UTC

NP-MRD ID

NP0214741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pectenol a/ (pectenol)

Description

Pectenol a belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, pectenol a is considered to be an isoprenoid. pectenol a/ (pectenol) is found in Patiria pectinifera, Corbicula japonica, Magallana gigas, Mytilus coruscus and Mytilus edulis. Based on a literature review very few articles have been published on Pectenol a.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216072D          

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M  END

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M  END


  Mrv1652309052216072D          

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   -6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0039   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0039   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4233   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0360   -2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027  -12.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421  -12.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38-/m1/s1

> <INCHI_KEY>
ILEQLDBIUDBYJN-VZBOJHQZSA-N

> <FORMULA>
C40H54O3

> <MOLECULAR_WEIGHT>
582.869

> <EXACT_MASS>
582.407295599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.20511788765663

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

> <JCHEM_LOGP>
7.378276220333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.068868725332909

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.486763753229884

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1704729910492153

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
194.40310000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pectenol A/ (pectenol)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336 -26.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -25.340  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -28.007  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -28.007  -3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.190  -3.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -22.467  -4.566   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.658 -22.690   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.679 -22.690   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.001 -26.950   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.668 -26.950   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   26   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    3   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₃

Average Mass

582.8690 Da

Monoisotopic Mass

582.40730 Da

IUPAC Name

(1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

Traditional Name

pectenol A/ (pectenol)

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38-/m1/s1

InChI Key

ILEQLDBIUDBYJN-VZBOJHQZSA-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
Asterina pectinifera	LOTUS Database	35616633
Corbicula japonica	LOTUS Database	35616633
Magallana gigas	LOTUS Database	35616633
Mytilus coruscus	LOTUS Database	35616633
Mytilus edulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070069 )

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	7.38	ChemAxon
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-1.2	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	10	ChemAxon
Refractivity	194.4 m³·mol⁻¹	ChemAxon
Polarizability	74.21 Å³	ChemAxon
Number of Rings	2	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

C00022909

Chemspider ID

17220892

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061215

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pectenol a/ (pectenol) (NP0214741)

MOL for NP0214741 (pectenol a/ (pectenol))

3D MOL for NP0214741 (pectenol a/ (pectenol))

3D SDF for NP0214741 (pectenol a/ (pectenol))

3D-SDF for NP0214741 (pectenol a/ (pectenol))

PDB for NP0214741 (pectenol a/ (pectenol))

3D PDB for NP0214741 (pectenol a/ (pectenol))

SMILES for NP0214741 (pectenol a/ (pectenol))

INCHI for NP0214741 (pectenol a/ (pectenol))

Structure for NP0214741 (pectenol a/ (pectenol))

3D Structure for NP0214741 (pectenol a/ (pectenol))