Showing metabocard for Thermozeaxanthin-15 (MMDBc0008295)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:11:35 UTC
Update Date2022-08-31 06:28:21 UTC
Metabolite IDMMDBc0008295
Metabolite Identification
Common NameThermozeaxanthin-15
DescriptionThermozeaxanthin-15, also known as TZS-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. Thus, thermozeaxanthin-15 is considered to be an isoprenoid. Based on a literature review very few articles have been published on Thermozeaxanthin-15.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf0a2cff8>


  Mrv1652305152103112D          

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M  END
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3D MOL for #<Metabolite:0x00007fecf0a2cff8>

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3D SDF for #<Metabolite:0x00007fecf0a2cff8>

  Mrv1652305152103112D          

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    5.7158  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   19.2907  -21.0375    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
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
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 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 21  1  0  0  0  0
 36 34  2  0  0  0  0
 37 35  2  0  0  0  0
 43  1  1  0  0  0  0
 43  2  1  0  0  0  0
 43 26  1  0  0  0  0
 44  3  1  0  0  0  0
 44 27  2  0  0  0  0
 44 29  1  0  0  0  0
 45  4  1  0  0  0  0
 45 28  2  0  0  0  0
 45 30  1  0  0  0  0
 46  5  1  0  0  0  0
 46 31  2  0  0  0  0
 46 34  1  0  0  0  0
 47  6  1  0  0  0  0
 47 32  2  0  0  0  0
 47 35  1  0  0  0  0
 48  7  1  0  0  0  0
 48 38  1  0  0  0  0
 49  8  1  0  0  0  0
 49 39  1  0  0  0  0
 50 38  1  0  0  0  0
 50 40  1  0  0  0  0
 51 39  1  0  0  0  0
 51 41  1  0  0  0  0
 52 36  1  0  0  0  0
 52 48  2  0  0  0  0
 53 37  1  0  0  0  0
 53 49  2  0  0  0  0
 54 42  1  1  0  0  0
 55 33  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 41  1  0  0  0  0
 61 53  1  0  0  0  0
 50 62  1  1  0  0  0
 63 55  2  0  0  0  0
 56 64  1  6  0  0  0
 57 65  1  6  0  0  0
 58 66  1  6  0  0  0
 67 42  1  0  0  0  0
 67 55  1  0  0  0  0
 51 68  1  1  0  0  0
 59 68  1  1  0  0  0
 69 54  1  0  0  0  0
 69 59  1  0  0  0  0
 70 22  1  0  0  0  0
 71 23  1  0  0  0  0
 72 24  1  0  0  0  0
 73 25  1  0  0  0  0
 74 27  1  0  0  0  0
 75 28  1  0  0  0  0
 76 29  1  0  0  0  0
 77 30  1  0  0  0  0
 78 31  1  0  0  0  0
 79 32  1  0  0  0  0
 80 34  1  0  0  0  0
 81 35  1  0  0  0  0
 82 36  1  0  0  0  0
 83 37  1  0  0  0  0
 50 84  1  6  0  0  0
 51 85  1  6  0  0  0
 54 86  1  6  0  0  0
 56 87  1  1  0  0  0
 57 88  1  6  0  0  0
 58 89  1  1  0  0  0
 59 90  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008295

> <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)O[C@]1([H])O[C@]([H])(COC(=O)CCCCCCCCCCCC(C)C)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C61H94O8/c1-43(2)26-20-18-16-14-13-15-17-19-21-33-55(63)67-42-54-56(64)57(65)58(66)59(69-54)68-51-39-49(8)53(61(11,12)41-51)37-35-47(6)32-25-30-45(4)28-23-22-27-44(3)29-24-31-46(5)34-36-52-48(7)38-50(62)40-60(52,9)10/h22-25,27-32,34-37,43,50-51,54,56-59,62,64-66H,13-21,26,33,38-42H2,1-12H3/b23-22+,29-24+,30-25+,36-34+,37-35+,44-27+,45-28+,46-31+,47-32+/t50-,51-,54-,56-,57+,58-,59-/m1/s1

> <INCHI_KEY>
GUHDWRQBJQZYHJ-UXVUJNRNSA-N

> <FORMULA>
C61H94O8

> <MOLECULAR_WEIGHT>
955.415

> <EXACT_MASS>
954.694869987

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
119.49097268746922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
12.898744069000003

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214807934577138

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166073494611

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0893356835987946

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
296.3020999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fecf0a2cff8>
Download
PDB for #<Metabolite:0x00007fecf0a2cff8>
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      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.674 -29.260   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.007 -31.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341 -33.880   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.675 -36.190   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.009 -36.190   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670 -19.250   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      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.006 -24.640   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.341 -35.420   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.339 -20.020   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.676 -35.420   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      36.009 -37.730   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      37.343 -38.500   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.002 -20.020   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      13.337 -20.020   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   70  H   UNK     0      24.006 -29.260   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      26.674 -33.880   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      24.006 -21.560   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      28.007 -28.490   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      22.673 -26.950   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      29.341 -30.800   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      21.339 -24.640   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      30.675 -33.110   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      20.005 -22.330   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      29.707 -37.388   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      20.973 -18.052   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      32.008 -33.880   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      18.672 -21.560   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      36.009 -39.270   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      14.670 -16.170   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.002 -18.480   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.336 -20.790   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.669 -18.480   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.003 -20.790   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      13.337 -18.480   0.000  0.00  0.00           H+0
CONECT    1   43                                                            
CONECT    2   43                                                            
CONECT    3   44                                                            
CONECT    4   45                                                            
CONECT    5   46                                                            
CONECT    6   47                                                            
CONECT    7   48                                                            
CONECT    8   49                                                            
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   26                                                       
CONECT   21   19   33                                                       
CONECT   22   23   27   70                                                  
CONECT   23   22   28   71                                                  
CONECT   24   29   31   72                                                  
CONECT   25   30   32   73                                                  
CONECT   26   20   43                                                       
CONECT   27   22   44   74                                                  
CONECT   28   23   45   75                                                  
CONECT   29   24   44   76                                                  
CONECT   30   25   45   77                                                  
CONECT   31   24   46   78                                                  
CONECT   32   25   47   79                                                  
CONECT   33   21   55                                                       
CONECT   34   36   46   80                                                  
CONECT   35   37   47   81                                                  
CONECT   36   34   52   82                                                  
CONECT   37   35   53   83                                                  
CONECT   38   48   50                                                       
CONECT   39   49   51                                                       
CONECT   40   50   60                                                       
CONECT   41   51   61                                                       
CONECT   42   54   67                                                       
CONECT   43    1    2   26                                                  
CONECT   44    3   27   29                                                  
CONECT   45    4   28   30                                                  
CONECT   46    5   31   34                                                  
CONECT   47    6   32   35                                                  
CONECT   48    7   38   52                                                  
CONECT   49    8   39   53                                                  
CONECT   50   38   40   62   84                                             
CONECT   51   39   41   68   85                                             
CONECT   52   36   48   60                                                  
CONECT   53   37   49   61                                                  
CONECT   54   42   56   69   86                                             
CONECT   55   33   63   67                                                  
CONECT   56   54   57   64   87                                             
CONECT   57   56   58   65   88                                             
CONECT   58   57   59   66   89                                             
CONECT   59   58   68   69   90                                             
CONECT   60    9   10   40   52                                             
CONECT   61   11   12   41   53                                             
CONECT   62   50                                                            
CONECT   63   55                                                            
CONECT   64   56                                                            
CONECT   65   57                                                            
CONECT   66   58                                                            
CONECT   67   42   55                                                       
CONECT   68   51   59                                                       
CONECT   69   54   59                                                       
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   50                                                            
CONECT   85   51                                                            
CONECT   86   54                                                            
CONECT   87   56                                                            
CONECT   88   57                                                            
CONECT   89   58                                                            
CONECT   90   59                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  184    0
END

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3D PDB for #<Metabolite:0x00007fecf0a2cff8>
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SMILES for #<Metabolite:0x00007fecf0a2cff8>
[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)O[C@]1([H])O[C@]([H])(COC(=O)CCCCCCCCCCCC(C)C)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(O)CC1(C)C
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INCHI for #<Metabolite:0x00007fecf0a2cff8>
InChI=1S/C61H94O8/c1-43(2)26-20-18-16-14-13-15-17-19-21-33-55(63)67-42-54-56(64)57(65)58(66)59(69-54)68-51-39-49(8)53(61(11,12)41-51)37-35-47(6)32-25-30-45(4)28-23-22-27-44(3)29-24-31-46(5)34-36-52-48(7)38-50(62)40-60(52,9)10/h22-25,27-32,34-37,43,50-51,54,56-59,62,64-66H,13-21,26,33,38-42H2,1-12H3/b23-22+,29-24+,30-25+,36-34+,37-35+,44-27+,45-28+,46-31+,47-32+/t50-,51-,54-,56-,57+,58-,59-/m1/s1
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Synonyms
ValueSource
TZS-15MeSH
Molecular FormulaC61H94O8
Average Mass955.415
Monoisotopic Mass954.694869987
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy}oxan-2-yl]methyl 13-methyltetradecanoate
Traditional Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-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)O[C@]1([H])O[C@]([H])(COC(=O)CCCCCCCCCCCC(C)C)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(O)CC1(C)C
InChI Identifier
InChI=1S/C61H94O8/c1-43(2)26-20-18-16-14-13-15-17-19-21-33-55(63)67-42-54-56(64)57(65)58(66)59(69-54)68-51-39-49(8)53(61(11,12)41-51)37-35-47(6)32-25-30-45(4)28-23-22-27-44(3)29-24-31-46(5)34-36-52-48(7)38-50(62)40-60(52,9)10/h22-25,27-32,34-37,43,50-51,54,56-59,62,64-66H,13-21,26,33,38-42H2,1-12H3/b23-22+,29-24+,30-25+,36-34+,37-35+,44-27+,45-28+,46-31+,47-32+/t50-,51-,54-,56-,57+,58-,59-/m1/s1
InChI KeyGUHDWRQBJQZYHJ-UXVUJNRNSA-N