Showing metabocard for C1-11 thermocryptoxanthin-11 (MMDBc0004489)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:26:53 UTC
Update Date2025-10-07 16:04:53 UTC
Metabolite IDMMDBc0004489
Metabolite Identification
Common NameC1-11 thermocryptoxanthin-11
DescriptionC1-11 thermocryptoxanthin-11 is a carotenoid, which belongs to the class of organic pigments found in plants and some microorganisms. There is limited literature available on this specific metabolite, indicating that further research is needed to fully understand its properties and potential biological significance.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fb4d56300d8>


  Mrv1652305152100262D          

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M  END
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3D MOL for #<Metabolite:0x00007fb4d56300d8>

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3D SDF for #<Metabolite:0x00007fb4d56300d8>

  Mrv1652305152100262D          

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    9.2881   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4854  -17.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8066   -7.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  2  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 17  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  2  0  0  0  0
 36 22  1  0  0  0  0
 40  1  1  0  0  0  0
 40  2  1  0  0  0  0
 40 23  1  0  0  0  0
 41  3  1  0  0  0  0
 41 24  2  0  0  0  0
 41 26  1  0  0  0  0
 42  4  1  0  0  0  0
 42 25  2  0  0  0  0
 42 27  1  0  0  0  0
 43  5  1  0  0  0  0
 43 28  2  0  0  0  0
 43 32  1  0  0  0  0
 44  6  1  0  0  0  0
 44 29  2  0  0  0  0
 44 33  1  0  0  0  0
 45  7  1  0  0  0  0
 45 30  1  0  0  0  0
 46  8  1  0  0  0  0
 46 37  1  0  0  0  0
 47 37  1  0  0  0  0
 47 38  1  0  0  0  0
 48 34  1  0  0  0  0
 48 45  2  0  0  0  0
 49 35  1  0  0  0  0
 49 46  2  0  0  0  0
 50 39  1  0  0  0  0
 51 31  1  0  0  0  0
 52 50  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56  9  1  0  0  0  0
 56 10  1  0  0  0  0
 56 36  1  0  0  0  0
 56 48  1  0  0  0  0
 57 11  1  0  0  0  0
 57 12  1  0  0  0  0
 57 38  1  0  0  0  0
 57 49  1  0  0  0  0
 58 51  2  0  0  0  0
 59 52  1  0  0  0  0
 60 53  1  0  0  0  0
 61 54  1  0  0  0  0
 62 39  1  0  0  0  0
 62 51  1  0  0  0  0
 47 63  1  1  0  0  0
 63 55  1  0  0  0  0
 64 50  1  0  0  0  0
 64 55  1  0  0  0  0
 65 18  1  0  0  0  0
 66 19  1  0  0  0  0
 67 20  1  0  0  0  0
 68 21  1  0  0  0  0
 69 24  1  0  0  0  0
 70 25  1  0  0  0  0
 71 26  1  0  0  0  0
 72 27  1  0  0  0  0
 73 28  1  0  0  0  0
 74 29  1  0  0  0  0
 75 32  1  0  0  0  0
 76 33  1  0  0  0  0
 77 34  1  0  0  0  0
 78 35  1  0  0  0  0
 47 79  1  6  0  0  0
 80 50  1  0  0  0  0
 81 52  1  0  0  0  0
 82 53  1  0  0  0  0
 83 54  1  0  0  0  0
 84 55  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004489

> <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@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C57H86O7/c1-40(2)23-16-14-13-15-17-31-51(58)62-39-50-52(59)53(60)54(61)55(64-50)63-47-37-46(8)49(57(11,12)38-47)35-33-44(6)29-21-27-42(4)25-19-18-24-41(3)26-20-28-43(5)32-34-48-45(7)30-22-36-56(48,9)10/h18-21,24-29,32-35,40,47,50,52-55,59-61H,13-17,22-23,30-31,36-39H2,1-12H3/b19-18+,26-20+,27-21+,34-32+,35-33+,41-24+,42-25+,43-28+,44-29+/t47-,50?,52?,53?,54?,55?/m1/s1

> <INCHI_KEY>
AOPPEYCPJLSBEA-QANPBWBJSA-N

> <FORMULA>
C57H86O7

> <MOLECULAR_WEIGHT>
883.308

> <EXACT_MASS>
882.637355109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
111.36480452423919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 9-methyldecanoate

> <ALOGPS_LOGP>
9.43

> <JCHEM_LOGP>
12.507187936000005

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214807934577134

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21216607349459

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850981042167

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
276.2285999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 9-methyldecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fb4d56300d8>
Download
PDB for #<Metabolite:0x00007fb4d56300d8>
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      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673 -26.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.340 -31.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.008 -29.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.148 -34.557   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.158 -32.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.197 -11.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.187 -13.357   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006 -24.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340 -26.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674 -29.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342 -31.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007 -31.570   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008 -33.880   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.675 -31.570   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   65  H   UNK     0      21.339 -24.640   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      24.006 -21.560   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      24.006 -29.260   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      21.339 -16.940   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      25.340 -23.870   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      20.005 -22.330   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      26.674 -26.180   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      18.672 -20.020   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      28.007 -28.490   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      17.338 -17.710   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      27.039 -32.768   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      18.306 -13.432   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      29.341 -29.260   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      16.004 -16.940   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.003 -11.550   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.335 -13.860   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.668 -16.170   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.002 -13.860   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.336 -16.170   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.669 -13.860   0.000  0.00  0.00           H+0
CONECT    1   40                                                            
CONECT    2   40                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   45                                                            
CONECT    8   46                                                            
CONECT    9   56                                                            
CONECT   10   56                                                            
CONECT   11   57                                                            
CONECT   12   57                                                            
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   23                                                       
CONECT   17   15   31                                                       
CONECT   18   19   24   65                                                  
CONECT   19   18   25   66                                                  
CONECT   20   26   28   67                                                  
CONECT   21   27   29   68                                                  
CONECT   22   30   36                                                       
CONECT   23   16   40                                                       
CONECT   24   18   41   69                                                  
CONECT   25   19   42   70                                                  
CONECT   26   20   41   71                                                  
CONECT   27   21   42   72                                                  
CONECT   28   20   43   73                                                  
CONECT   29   21   44   74                                                  
CONECT   30   22   45                                                       
CONECT   31   17   51                                                       
CONECT   32   34   43   75                                                  
CONECT   33   35   44   76                                                  
CONECT   34   32   48   77                                                  
CONECT   35   33   49   78                                                  
CONECT   36   22   56                                                       
CONECT   37   46   47                                                       
CONECT   38   47   57                                                       
CONECT   39   50   62                                                       
CONECT   40    1    2   23                                                  
CONECT   41    3   24   26                                                  
CONECT   42    4   25   27                                                  
CONECT   43    5   28   32                                                  
CONECT   44    6   29   33                                                  
CONECT   45    7   30   48                                                  
CONECT   46    8   37   49                                                  
CONECT   47   37   38   63   79                                             
CONECT   48   34   45   56                                                  
CONECT   49   35   46   57                                                  
CONECT   50   39   52   64   80                                             
CONECT   51   31   58   62                                                  
CONECT   52   50   53   59   81                                             
CONECT   53   52   54   60   82                                             
CONECT   54   53   55   61   83                                             
CONECT   55   54   63   64   84                                             
CONECT   56    9   10   36   48                                             
CONECT   57   11   12   38   49                                             
CONECT   58   51                                                            
CONECT   59   52                                                            
CONECT   60   53                                                            
CONECT   61   54                                                            
CONECT   62   39   51                                                       
CONECT   63   47   55                                                       
CONECT   64   50   55                                                       
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   47                                                            
CONECT   80   50                                                            
CONECT   81   52                                                            
CONECT   82   53                                                            
CONECT   83   54                                                            
CONECT   84   55                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

Download
3D PDB for #<Metabolite:0x00007fb4d56300d8>
Download
SMILES for #<Metabolite:0x00007fb4d56300d8>
[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@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C
Download
INCHI for #<Metabolite:0x00007fb4d56300d8>
InChI=1S/C57H86O7/c1-40(2)23-16-14-13-15-17-31-51(58)62-39-50-52(59)53(60)54(61)55(64-50)63-47-37-46(8)49(57(11,12)38-47)35-33-44(6)29-21-27-42(4)25-19-18-24-41(3)26-20-28-43(5)32-34-48-45(7)30-22-36-56(48,9)10/h18-21,24-29,32-35,40,47,50,52-55,59-61H,13-17,22-23,30-31,36-39H2,1-12H3/b19-18+,26-20+,27-21+,34-32+,35-33+,41-24+,42-25+,43-28+,44-29+/t47-,50?,52?,53?,54?,55?/m1/s1
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SynonymsNot Available
Molecular FormulaC57H86O7
Average Mass883.308
Monoisotopic Mass882.637355109
IUPAC Name(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 9-methyldecanoate
Traditional Name(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 9-methyldecanoate
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@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C
InChI Identifier
InChI=1S/C57H86O7/c1-40(2)23-16-14-13-15-17-31-51(58)62-39-50-52(59)53(60)54(61)55(64-50)63-47-37-46(8)49(57(11,12)38-47)35-33-44(6)29-21-27-42(4)25-19-18-24-41(3)26-20-28-43(5)32-34-48-45(7)30-22-36-56(48,9)10/h18-21,24-29,32-35,40,47,50,52-55,59-61H,13-17,22-23,30-31,36-39H2,1-12H3/b19-18+,26-20+,27-21+,34-32+,35-33+,41-24+,42-25+,43-28+,44-29+/t47-,50?,52?,53?,54?,55?/m1/s1
InChI KeyAOPPEYCPJLSBEA-QANPBWBJSA-N