NP-MRD: Showing NP-Card for prolycopene (NP0186147)

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Record Information

Version

2.0

Created at

2022-09-04 01:52:06 UTC

Updated at

2022-09-04 01:52:06 UTC

NP-MRD ID

NP0186147

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prolycopene

Description

Prolycopene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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. Prolycopene is possibly neutral. Prolycopene exists in all living organisms, ranging from bacteria to humans. Outside of the human body, Prolycopene has been detected, but not quantified in, several different foods, such as rambutans, sweet bay, rosemaries, swedes, and sea-buckthornberries. This could make prolycopene a potential biomarker for the consumption of these foods. prolycopene is found in Calendula officinalis, Carica papaya, Passiflora edulis, Rosa canina and Solanum lycopersicum. prolycopene was first documented in 1996 (PMID: 8617254). An acyclic psi,psi-carotene having cis double bonds at C-7, -7', -9 and -9' (PMID: 15503129).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241215332D          

 40 39  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 02241215332D          

 40 39  0  0  0  0            999 V2000
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    4.1697   12.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0289   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7434   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7434    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1723   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0302    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7447    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4592    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1736    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8881    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6026    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7447    8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3171    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6026    8.2496    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186147

> <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)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/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/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-

> <INCHI_KEY>
OAIJSZIZWZSQBC-BYUNHUQQSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.8726

> <EXACT_MASS>
536.438201792

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
70.418361934838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,24Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
11.931831819333333

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
197.80600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prolycopene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.115  21.559   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.449  22.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.782  21.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.116  22.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.450  21.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.783  22.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.117  21.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.451  22.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.785  21.559   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.449  23.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.783  23.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.451  19.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.785  20.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.118  19.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.452  20.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.786  19.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.119  20.019   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.453  19.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.787  20.019   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.120  19.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.454  20.019   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.788  19.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.119  21.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.121  20.019   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.788  17.709   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.455  19.249   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.789  20.019   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.122  19.249   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.456  20.019   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.122  17.709   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.456  16.939   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.790  17.709   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.123  16.939   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.457  17.709   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.791  16.939   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.124  17.709   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.458  16.939   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.123  15.399   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.792  17.709   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.458  15.399   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10    2                                                            
CONECT   11    6                                                            
CONECT   12   13                                                            
CONECT   13    9   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   24   25                                                  
CONECT   23   17                                                            
CONECT   24   22   26                                                       
CONECT   25   22                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   39   40                                                  
CONECT   38   33                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

View in JSmol

Synonyms

Value	Source
7,9,7',9'-Tetracis-lycopene	ChEBI
Tetra-cis-lycopene	ChEBI
7,9,7',9'-Tetra-cis-lycopene	Kegg
Lycopene	HMDB
Lycopene, (cis)-isomer	HMDB
Lycopene, (7-cis,7'-cis,9-cis,9'-cis)-isomer	HMDB
(7-cis,7'-cis,9-cis,9'-cis)-Psi,psi-carotene	HMDB
(7-cis,7'-cis,9-cis,9'-cis)-Ψ,ψ-carotene	HMDB
(7-cis,7’-cis,9-cis,9’-cis)-ψ,ψ-carotene	HMDB
(7Z,7'z,9Z,9'z)-Lycopene	HMDB
(7Z,7’Z,9Z,9’z)-lycopene	HMDB
7-cis,9-cis,7'-cis,9'-cis-Lycopene	HMDB
7-cis,9-cis,7’-cis,9’-cis-lycopene	HMDB
Prolycopene	ChEBI
LYCOMATO	MeSH
LYC O mato	MeSH
Pro-lycopene	MeSH
all trans Lycopene	MeSH
Pro lycopene	MeSH

Chemical Formula

C₄₀H₅₆

Average Mass

536.8726 Da

Monoisotopic Mass

536.43820 Da

IUPAC Name

(6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,24Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

Traditional Name

prolycopene

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)CCC=C(C)C

InChI Identifier

InChI=1S/C40H56/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/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-

InChI Key

OAIJSZIZWZSQBC-BYUNHUQQSA-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
Calendula officinalis	LOTUS Database	35616633
Carica papaya	LOTUS Database	35616633
Passiflora edulis	LOTUS Database	35616633
Rosa canina	LOTUS Database	35616633
Solanum lycopersicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyclic carotene (CHEBI:62466 )
C40 isoprenoids (tetraterpenes) (C15858 )

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	9.16	ALOGPS
logP	11.93	ChemAxon
logS	-6.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	197.81 m³·mol⁻¹	ChemAxon
Polarizability	70.42 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

HMDB0035776

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10918539

PDB ID

Not Available

ChEBI ID

62466

Good Scents ID

Not Available

References

General References

Albrecht M, Linden H, Sandmann G: Biochemical characterization of purified zeta-carotene desaturase from Anabaena PCC 7120 after expression in Escherichia coli. Eur J Biochem. 1996 Feb 15;236(1):115-20. doi: 10.1111/j.1432-1033.1996.00115.x. [PubMed:8617254 ]
Breitenbach J, Sandmann G: zeta-Carotene cis isomers as products and substrates in the plant poly-cis carotenoid biosynthetic pathway to lycopene. Planta. 2005 Mar;220(5):785-93. doi: 10.1007/s00425-004-1395-2. Epub 2004 Oct 21. [PubMed:15503129 ]
LOTUS database [Link]

Showing NP-Card for prolycopene (NP0186147)

MOL for NP0186147 (prolycopene)

3D MOL for NP0186147 (prolycopene)

3D SDF for NP0186147 (prolycopene)

3D-SDF for NP0186147 (prolycopene)

PDB for NP0186147 (prolycopene)

3D PDB for NP0186147 (prolycopene)

SMILES for NP0186147 (prolycopene)

INCHI for NP0186147 (prolycopene)

Structure for NP0186147 (prolycopene)

3D Structure for NP0186147 (prolycopene)