NP-MRD: Showing NP-Card for 5,18-Didehydro-5,6-dihydro-beta,psi-carotene (NP0065652)

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Record Information

Version

2.0

Created at

2022-04-28 09:51:08 UTC

Updated at

2022-04-28 09:51:08 UTC

NP-MRD ID

NP0065652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,18-Didehydro-5,6-dihydro-beta,psi-carotene

Description

(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,1-dimethyl-3-methylidenecyclohexane belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. 5,18-Didehydro-5,6-dihydro-beta,psi-carotene is found in Coccinella septempunctata. Based on a literature review very few articles have been published on (2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,1-dimethyl-3-methylidenecyclohexane.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211512D          

 40 40  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282211512D          

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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    9.4875    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
   -7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   14.8500    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
   -5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 25 37  1  0  0  0  0
 21 38  1  0  0  0  0
 16 39  1  0  0  0  0
 12 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\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@H]1C(=C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30,39H,8,13,17,21,28,31H2,1-7,9-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1

> <INCHI_KEY>
BXGTZBNZDLKFGE-GOXCNPTKSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.9278865653705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,1-dimethyl-3-methylidenecyclohexane

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
11.629547954666666

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
193.9030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,1-dimethyl-3-methylidenecyclohexane

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337  18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337  20.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.670  20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.670  22.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.004  23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.004  24.640   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.338  25.410   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.338  26.950   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -18.672  27.720   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -16.004  27.720   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.337  23.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    1   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   29                                                            
CONECT   37   25                                                            
CONECT   38   21                                                            
CONECT   39   16                                                            
CONECT   40   12                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆

Average Mass

536.8880 Da

Monoisotopic Mass

536.43820 Da

IUPAC Name

(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,1-dimethyl-3-methylidenecyclohexane

Traditional Name

(2R)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,1-dimethyl-3-methylidenecyclohexane

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\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@H]1C(=C)CCCC1(C)C

InChI Identifier

InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30,39H,8,13,17,21,28,31H2,1-7,9-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m0/s1

InChI Key

BXGTZBNZDLKFGE-GOXCNPTKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Coccinella septempunctata	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	9.55	ALOGPS
logP	11.63	ChemAxon
logS	-6.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	193.9 m³·mol⁻¹	ChemAxon
Polarizability	71.93 Å³	ChemAxon
Number of Rings	1	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

162866966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,18-Didehydro-5,6-dihydro-beta,psi-carotene (NP0065652)

MOL for NP0065652 (5,18-Didehydro-5,6-dihydro-beta,psi-carotene)

3D MOL for NP0065652 (5,18-Didehydro-5,6-dihydro-beta,psi-carotene)

3D SDF for NP0065652 (5,18-Didehydro-5,6-dihydro-beta,psi-carotene)

3D-SDF for NP0065652 (5,18-Didehydro-5,6-dihydro-beta,psi-carotene)

PDB for NP0065652 (5,18-Didehydro-5,6-dihydro-beta,psi-carotene)

3D PDB for NP0065652 (5,18-Didehydro-5,6-dihydro-beta,psi-carotene)

SMILES for NP0065652 (5,18-Didehydro-5,6-dihydro-beta,psi-carotene)

INCHI for NP0065652 (5,18-Didehydro-5,6-dihydro-beta,psi-carotene)

Structure for NP0065652 (5,18-Didehydro-5,6-dihydro-beta,psi-carotene)

3D Structure for NP0065652 (5,18-Didehydro-5,6-dihydro-beta,psi-carotene)