Showing metabocard for C1-15 thermocryptoxanthin-15 (MMDBc0007171)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:26:40 UTC
Update Date2022-08-31 06:26:50 UTC
Metabolite IDMMDBc0007171
Metabolite Identification
Common NameC1-15 thermocryptoxanthin-15
DescriptionC1-15 thermocryptoxanthin-15 belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes 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. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review very few articles have been published on C1-15 thermocryptoxanthin-15.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4d175bd0>


  Mrv1652305152102262D          

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M  END
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3D MOL for #<Metabolite:0x00007fdb4d175bd0>

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3D SDF for #<Metabolite:0x00007fdb4d175bd0>

  Mrv1652305152102262D          

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    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -18.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -17.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9143  -20.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356   -9.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    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
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  2  0  0  0  0
 27 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 25  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 21  1  0  0  0  0
 38 36  2  0  0  0  0
 39 37  2  0  0  0  0
 40 26  1  0  0  0  0
 44  1  1  0  0  0  0
 44  2  1  0  0  0  0
 44 27  1  0  0  0  0
 45  3  1  0  0  0  0
 45 28  2  0  0  0  0
 45 30  1  0  0  0  0
 46  4  1  0  0  0  0
 46 29  2  0  0  0  0
 46 31  1  0  0  0  0
 47  5  1  0  0  0  0
 47 32  2  0  0  0  0
 47 36  1  0  0  0  0
 48  6  1  0  0  0  0
 48 33  2  0  0  0  0
 48 37  1  0  0  0  0
 49  7  1  0  0  0  0
 49 34  1  0  0  0  0
 50  8  1  0  0  0  0
 50 41  1  0  0  0  0
 51 41  1  0  0  0  0
 51 42  1  0  0  0  0
 52 38  1  0  0  0  0
 52 49  2  0  0  0  0
 53 39  1  0  0  0  0
 53 50  2  0  0  0  0
 54 43  1  0  0  0  0
 55 35  1  0  0  0  0
 56 54  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60  9  1  0  0  0  0
 60 10  1  0  0  0  0
 60 40  1  0  0  0  0
 60 52  1  0  0  0  0
 61 11  1  0  0  0  0
 61 12  1  0  0  0  0
 61 42  1  0  0  0  0
 61 53  1  0  0  0  0
 62 55  2  0  0  0  0
 63 56  1  0  0  0  0
 64 57  1  0  0  0  0
 65 58  1  0  0  0  0
 66 43  1  0  0  0  0
 66 55  1  0  0  0  0
 51 67  1  1  0  0  0
 67 59  1  0  0  0  0
 68 54  1  0  0  0  0
 68 59  1  0  0  0  0
 69 22  1  0  0  0  0
 70 23  1  0  0  0  0
 71 24  1  0  0  0  0
 72 25  1  0  0  0  0
 73 28  1  0  0  0  0
 74 29  1  0  0  0  0
 75 30  1  0  0  0  0
 76 31  1  0  0  0  0
 77 32  1  0  0  0  0
 78 33  1  0  0  0  0
 79 36  1  0  0  0  0
 80 37  1  0  0  0  0
 81 38  1  0  0  0  0
 82 39  1  0  0  0  0
 51 83  1  6  0  0  0
 84 54  1  0  0  0  0
 85 56  1  0  0  0  0
 86 57  1  0  0  0  0
 87 58  1  0  0  0  0
 88 59  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007171

> <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)CCCCCCCCCCCC(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/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3/b23-22+,30-24+,31-25+,38-36+,39-37+,45-28+,46-29+,47-32+,48-33+/t51-,54?,56?,57?,58?,59?/m1/s1

> <INCHI_KEY>
RDUYXVUZPBWYNT-XVOZFSLMSA-N

> <FORMULA>
C61H94O7

> <MOLECULAR_WEIGHT>
939.416

> <EXACT_MASS>
938.699955367

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
119.77447987437631

> <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 13-methyltetradecanoate

> <ALOGPS_LOGP>
9.81

> <JCHEM_LOGP>
14.285462595999999

> <ALOGPS_LOGS>
-6.34

> <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>
294.6325999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-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 13-methyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb4d175bd0>
Download
PDB for #<Metabolite:0x00007fdb4d175bd0>
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     -12.003 -17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.340 -31.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.007 -36.190   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.676 -33.880   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      32.815 -39.177   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.825 -37.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.865 -16.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.854 -17.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340 -26.950   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009 -37.730   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -17.710   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      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007 -31.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.341 -33.880   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.009 -36.190   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.675 -36.190   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.676 -38.500   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.006 -24.640   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.341 -35.420   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.342 -36.190   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.342 -37.730   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.002 -20.020   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.337 -20.020   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   69  H   UNK     0      24.006 -29.260   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      26.674 -26.180   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      26.674 -33.880   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      24.006 -21.560   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      22.673 -26.950   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      29.341 -30.800   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      21.339 -24.640   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      30.675 -33.110   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      20.005 -22.330   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      29.707 -37.388   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      20.973 -18.052   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      32.008 -33.880   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      18.672 -21.560   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      14.670 -16.170   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.002 -18.480   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.336 -20.790   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.669 -18.480   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.003 -20.790   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      13.337 -18.480   0.000  0.00  0.00           H+0
CONECT    1   44                                                            
CONECT    2   44                                                            
CONECT    3   45                                                            
CONECT    4   46                                                            
CONECT    5   47                                                            
CONECT    6   48                                                            
CONECT    7   49                                                            
CONECT    8   50                                                            
CONECT    9   60                                                            
CONECT   10   60                                                            
CONECT   11   61                                                            
CONECT   12   61                                                            
CONECT   13   14   15                                                       
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   27                                                       
CONECT   21   19   35                                                       
CONECT   22   23   28   69                                                  
CONECT   23   22   29   70                                                  
CONECT   24   30   32   71                                                  
CONECT   25   31   33   72                                                  
CONECT   26   34   40                                                       
CONECT   27   20   44                                                       
CONECT   28   22   45   73                                                  
CONECT   29   23   46   74                                                  
CONECT   30   24   45   75                                                  
CONECT   31   25   46   76                                                  
CONECT   32   24   47   77                                                  
CONECT   33   25   48   78                                                  
CONECT   34   26   49                                                       
CONECT   35   21   55                                                       
CONECT   36   38   47   79                                                  
CONECT   37   39   48   80                                                  
CONECT   38   36   52   81                                                  
CONECT   39   37   53   82                                                  
CONECT   40   26   60                                                       
CONECT   41   50   51                                                       
CONECT   42   51   61                                                       
CONECT   43   54   66                                                       
CONECT   44    1    2   27                                                  
CONECT   45    3   28   30                                                  
CONECT   46    4   29   31                                                  
CONECT   47    5   32   36                                                  
CONECT   48    6   33   37                                                  
CONECT   49    7   34   52                                                  
CONECT   50    8   41   53                                                  
CONECT   51   41   42   67   83                                             
CONECT   52   38   49   60                                                  
CONECT   53   39   50   61                                                  
CONECT   54   43   56   68   84                                             
CONECT   55   35   62   66                                                  
CONECT   56   54   57   63   85                                             
CONECT   57   56   58   64   86                                             
CONECT   58   57   59   65   87                                             
CONECT   59   58   67   68   88                                             
CONECT   60    9   10   40   52                                             
CONECT   61   11   12   42   53                                             
CONECT   62   55                                                            
CONECT   63   56                                                            
CONECT   64   57                                                            
CONECT   65   58                                                            
CONECT   66   43   55                                                       
CONECT   67   51   59                                                       
CONECT   68   54   59                                                       
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   51                                                            
CONECT   84   54                                                            
CONECT   85   56                                                            
CONECT   86   57                                                            
CONECT   87   58                                                            
CONECT   88   59                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  180    0
END

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3D PDB for #<Metabolite:0x00007fdb4d175bd0>
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SMILES for #<Metabolite:0x00007fdb4d175bd0>
[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)CCCCCCCCCCCC(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
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INCHI for #<Metabolite:0x00007fdb4d175bd0>
InChI=1S/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3/b23-22+,30-24+,31-25+,38-36+,39-37+,45-28+,46-29+,47-32+,48-33+/t51-,54?,56?,57?,58?,59?/m1/s1
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SynonymsNot Available
Molecular FormulaC61H94O7
Average Mass939.416
Monoisotopic Mass938.699955367
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 13-methyltetradecanoate
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 13-methyltetradecanoate
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)CCCCCCCCCCCC(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/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3/b23-22+,30-24+,31-25+,38-36+,39-37+,45-28+,46-29+,47-32+,48-33+/t51-,54?,56?,57?,58?,59?/m1/s1
InChI KeyRDUYXVUZPBWYNT-XVOZFSLMSA-N