NP-MRD: Showing NP-Card for 1,1',2,2'-Tetrahydro-psi,psi-carotene (NP0065662)

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Record Information

Version

2.0

Created at

2022-04-28 09:51:43 UTC

Updated at

2022-04-28 09:51:44 UTC

NP-MRD ID

NP0065662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,1',2,2'-Tetrahydro-psi,psi-carotene

Description

1,1',2,2'-Tetrahydro-psi,psi-carotene is found in Blastochloris viridis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211512D          

 40 39  0  0  0  0            999 V2000
   -7.3362   13.0895    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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M  END


  Mrv1652304282211512D          

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   -5.9072   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   12.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   11.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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  1  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>
NP0065662

> <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=C(\C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-18,21-22,25-34H,13-14,19-20,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27-,38-28+,39-29+,40-30+

> <INCHI_KEY>
RSHWQBOFCXCVAD-IKZLVQEUSA-N

> <FORMULA>
C40H60

> <MOLECULAR_WEIGHT>
540.92

> <EXACT_MASS>
540.469501932

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.56552201910421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene

> <ALOGPS_LOGP>
10.32

> <JCHEM_LOGP>
12.742990781999998

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
196.1060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene

> <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     -13.694  24.434   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.360  25.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.360  26.744   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.027  27.514   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.027  29.054   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.693  29.824   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.693  31.364   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.359  29.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.027  24.434   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.694  22.894   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.360  22.124   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.360  20.584   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.027  19.814   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.027  18.274   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.693  17.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.693  15.964   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.359  15.194   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.359  13.654   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.026  12.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.026  11.344   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.692  10.574   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.692   9.034   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.358   8.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.358   6.724   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.025   5.954   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.025   4.414   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.977  -0.206   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      -1.691   6.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.358  11.344   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.027  15.194   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.694  19.814   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   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   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₀

Average Mass

540.9200 Da

Monoisotopic Mass

540.46950 Da

IUPAC Name

(6Z,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene

Traditional Name

(6Z,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene

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=C(\C)CCCC(C)C

InChI Identifier

InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-18,21-22,25-34H,13-14,19-20,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27-,38-28+,39-29+,40-30+

InChI Key

RSHWQBOFCXCVAD-IKZLVQEUSA-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
Blastochloris viridis	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	10.32	ALOGPS
logP	12.74	ChemAxon
logS	-6.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	196.11 m³·mol⁻¹	ChemAxon
Polarizability	73.57 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

Not Available

References

General References

Not Available

Showing NP-Card for 1,1',2,2'-Tetrahydro-psi,psi-carotene (NP0065662)

MOL for NP0065662 (1,1',2,2'-Tetrahydro-psi,psi-carotene)

3D MOL for NP0065662 (1,1',2,2'-Tetrahydro-psi,psi-carotene)

3D SDF for NP0065662 (1,1',2,2'-Tetrahydro-psi,psi-carotene)

3D-SDF for NP0065662 (1,1',2,2'-Tetrahydro-psi,psi-carotene)

PDB for NP0065662 (1,1',2,2'-Tetrahydro-psi,psi-carotene)

3D PDB for NP0065662 (1,1',2,2'-Tetrahydro-psi,psi-carotene)

SMILES for NP0065662 (1,1',2,2'-Tetrahydro-psi,psi-carotene)

INCHI for NP0065662 (1,1',2,2'-Tetrahydro-psi,psi-carotene)

Structure for NP0065662 (1,1',2,2'-Tetrahydro-psi,psi-carotene)

3D Structure for NP0065662 (1,1',2,2'-Tetrahydro-psi,psi-carotene)