Showing metabocard for 3-hydroxyisorenieratene (MMDBc0004333)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:21:35 UTC
Update Date2025-10-07 16:04:51 UTC
Metabolite IDMMDBc0004333
Metabolite Identification
Common Name3-hydroxyisorenieratene
Description3-hydroxyisorenieratene is a carotenoid derivative. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its properties and potential biological significance.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005654ab8df008>


  Mrv1652305152100212D          

 55 56  0  0  0  0            999 V2000
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    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
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    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -9.9000    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
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 53 22  1  0  0  0  0
 54 25  1  0  0  0  0
 55 26  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00005654ab8df008>

Download
3D SDF for #<Metabolite:0x00005654ab8df008>

  Mrv1652305152100212D          

 55 56  0  0  0  0            999 V2000
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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55 26  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004333

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+

> <INCHI_KEY>
AATNFCIRDPNDRP-YRKVFUNNSA-N

> <FORMULA>
C40H48O

> <MOLECULAR_WEIGHT>
544.823

> <EXACT_MASS>
544.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.11542206691638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]phenol

> <ALOGPS_LOGP>
8.99

> <JCHEM_LOGP>
12.281220339

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.05349529387092

> <JCHEM_PKA_STRONGEST_BASIC>
-5.936110717811187

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
193.4177000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]phenol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00005654ab8df008>
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PDB for #<Metabolite:0x00005654ab8df008>
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      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       9.336 -10.010   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      12.003  -6.930   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.003 -14.630   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.336  -2.310   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      13.337  -9.240   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.002  -7.700   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      14.670 -11.550   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.668  -5.390   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      16.004 -13.860   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.335  -3.080   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      17.338 -16.170   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      14.670 -19.250   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.001  -2.310   0.000  0.00  0.00           H+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   36                                                            
CONECT   10   37                                                            
CONECT   11   12   15   42                                                  
CONECT   12   11   16   43                                                  
CONECT   13   17   19   44                                                  
CONECT   14   18   20   45                                                  
CONECT   15   11   28   46                                                  
CONECT   16   12   29   47                                                  
CONECT   17   13   28   48                                                  
CONECT   18   14   29   49                                                  
CONECT   19   13   30   50                                                  
CONECT   20   14   31   51                                                  
CONECT   21   25   30   52                                                  
CONECT   22   26   31   53                                                  
CONECT   23   24   32                                                       
CONECT   24   23   33                                                       
CONECT   25   21   38   54                                                  
CONECT   26   22   39   55                                                  
CONECT   27   34   40                                                       
CONECT   28    1   15   17                                                  
CONECT   29    2   16   18                                                  
CONECT   30    3   19   21                                                  
CONECT   31    4   20   22                                                  
CONECT   32    5   23   35                                                  
CONECT   33    6   24   38                                                  
CONECT   34    7   27   39                                                  
CONECT   35    8   32   38                                                  
CONECT   36    9   37   39                                                  
CONECT   37   10   36   40                                                  
CONECT   38   25   33   35                                                  
CONECT   39   26   34   36                                                  
CONECT   40   27   37   41                                                  
CONECT   41   40                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

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3D PDB for #<Metabolite:0x00005654ab8df008>
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SMILES for #<Metabolite:0x00005654ab8df008>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C=C(O)C(C)=C1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C=CC(C)=C1C
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INCHI for #<Metabolite:0x00005654ab8df008>
InChI=1S/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+
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SynonymsNot Available
Molecular FormulaC40H48O
Average Mass544.823
Monoisotopic Mass544.370516166
IUPAC Name2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]phenol
Traditional Name2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]phenol
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])C1=C(C)C=C(O)C(C)=C1C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C=CC(C)=C1C
InChI Identifier
InChI=1S/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+
InChI KeyAATNFCIRDPNDRP-YRKVFUNNSA-N