Showing metabocard for Nonaprene (MMDBc0018820)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 08:58:42 UTC
Update Date2025-10-07 16:06:53 UTC
Metabolite IDMMDBc0018820
Metabolite Identification
Common NameNonaprene
DescriptionNonaprene is a carotenoid metabolite belonging to the chemical class of terpenoids, specifically characterized by its structure as a linear polyene. It is involved in various biochemical pathways related to the biosynthesis of carotenoids, which are important pigments in plants and certain microorganisms. In the context of carotenoid metabolism, nonaprene is identified as an intermediate along with other compounds such as 2-(3-methyl-2-butenyl)-epsilon,psi-carotene and sarcinene, 2,2'-bis(3-methyl-2-butenyl)-epsilon,epsilon-carotene. These compounds, including nonaprene, contribute to the diversity of carotenoid profiles found in various organisms. The study of these metabolites enhances the understanding of carotenoid biosynthesis and its regulation, as well as the ecological roles these pigments play in processes such as photosynthesis and photoprotection. The identification of nonaprene and its related intermediates underscores the complexity of carotenoid biosynthetic pathways and their significance in the metabolic networks of organisms that produce them (PMID:11511870 ).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f8dd230d218>


  Mrv1652305152110582D          

 60 60  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007f8dd230d218>

Download
3D SDF for #<Metabolite:0x00007f8dd230d218>

  Mrv1652305152110582D          

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M  END
> <DATABASE_ID>
MMDBc0018820

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1C(C)=CCC(CC=C(C)C)C1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+

> <INCHI_KEY>
DFDWGGSDLBSJMW-LXKGNRKPSA-N

> <FORMULA>
C45H64

> <MOLECULAR_WEIGHT>
605.007

> <EXACT_MASS>
604.500802061

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.17495306878044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(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]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene

> <ALOGPS_LOGP>
9.88

> <JCHEM_LOGP>
13.073778990666668

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
218.72570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(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]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f8dd230d218>
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PDB for #<Metabolite:0x00007f8dd230d218>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0     -18.672  27.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   6.160   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     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004  24.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337  20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.338  25.410   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      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004  23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670  20.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337  18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.338  26.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.670  22.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.003  17.710   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -6.668  11.550   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.336   8.470   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.336  16.170   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0     -12.003  20.790   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.668   3.850   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0     -10.669  10.780   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.335   9.240   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0     -12.003  13.090   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.001   6.930   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -16.004  20.020   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0     -13.337  15.400   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -14.670  17.710   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.667   4.620   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.667   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.334   3.850   0.000  0.00  0.00           H+0
CONECT    1   35                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   42                                                            
CONECT   11   45                                                            
CONECT   12   45                                                            
CONECT   13   14   20   46                                                  
CONECT   14   13   21   47                                                  
CONECT   15   19   22                                                       
CONECT   16   23   26   48                                                  
CONECT   17   25   27   49                                                  
CONECT   18   24   28   50                                                  
CONECT   19   15   35                                                       
CONECT   20   13   37   51                                                  
CONECT   21   14   38   52                                                  
CONECT   22   15   39                                                       
CONECT   23   16   37   53                                                  
CONECT   24   18   38   54                                                  
CONECT   25   17   39   55                                                  
CONECT   26   16   40   56                                                  
CONECT   27   17   40   57                                                  
CONECT   28   18   41   58                                                  
CONECT   29   32   36                                                       
CONECT   30   34   41   59                                                  
CONECT   31   33   42                                                       
CONECT   32   29   43                                                       
CONECT   33   31   43                                                       
CONECT   34   30   44   60                                                  
CONECT   35    1    2   19                                                  
CONECT   36    3    4   29                                                  
CONECT   37    5   20   23                                                  
CONECT   38    6   21   24                                                  
CONECT   39    7   22   25                                                  
CONECT   40    8   26   27                                                  
CONECT   41    9   28   30                                                  
CONECT   42   10   31   44                                                  
CONECT   43   32   33   45                                                  
CONECT   44   34   42   45                                                  
CONECT   45   11   12   43   44                                             
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   30                                                            
CONECT   60   34                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

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3D PDB for #<Metabolite:0x00007f8dd230d218>
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SMILES for #<Metabolite:0x00007f8dd230d218>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1C(C)=CCC(CC=C(C)C)C1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C
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INCHI for #<Metabolite:0x00007f8dd230d218>
InChI=1S/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+
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SynonymsNot Available
Molecular FormulaC45H64
Average Mass605.007
Monoisotopic Mass604.500802061
IUPAC Name6-[(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]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene
Traditional Name6-[(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]-1,5,5-trimethyl-4-(3-methylbut-2-en-1-yl)cyclohex-1-ene
CAS Registry NumberNot Available
SMILES
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1C(C)=CCC(CC=C(C)C)C1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+
InChI KeyDFDWGGSDLBSJMW-LXKGNRKPSA-N