MiMeDB: Showing metabocard for 1'-[(6-O-Mycoloyl-beta-D-glucopyranosyl) (MMDBc0004228)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:18:31 UTC

Update Date

2022-08-31 06:22:02 UTC

Metabolite ID

MMDBc0004228

Metabolite Identification

Common Name

1'-[(6-O-Mycoloyl-beta-D-glucopyranosyl)

Description

1'-[(6-O-Mycoloyl-beta-D-glucopyranosyl) 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 1'-[(6-O-Mycoloyl-beta-D-glucopyranosyl).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100182D          

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M  END


  Mrv1652305152100182D          

134135  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0004228

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCCCCCCCC(O)=O)=C(/[H])C(C)CCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC(C)(C)CCC\C(C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C2=C(C)C(=O)CCC2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C106H180O11/c1-13-14-15-16-17-18-19-20-21-22-25-28-33-38-43-48-53-58-78-94(97(108)79-59-54-49-44-39-34-29-26-23-24-27-31-36-41-46-51-56-67-87(2)68-57-52-47-42-37-32-30-35-40-45-50-55-60-80-99(109)110)103(114)115-86-98-100(111)101(112)102(113)104(116-98)117-106(11,12)84-66-77-91(6)75-64-74-90(5)73-63-71-88(3)69-61-62-70-89(4)72-65-76-92(7)81-82-95-93(8)96(107)83-85-105(95,9)10/h57,61-65,68-76,81-82,87,94,97-98,100-102,104,108,111-113H,13-56,58-60,66-67,77-80,83-86H2,1-12H3,(H,109,110)/b62-61+,68-57-,71-63+,72-65+,74-64+,82-81+,88-69+,89-70+,90-73+,91-75+,92-76+

> <INCHI_KEY>
WSONLVKEEHVXQK-RGSKHFLBSA-N

> <FORMULA>
C106H180O11

> <MOLECULAR_WEIGHT>
1630.595

> <EXACT_MASS>
1629.352566616

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
297

> <JCHEM_AVERAGE_POLARIZABILITY>
216.2663562108577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15Z)-38-[(6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl carboxy]-37-hydroxy-17-methyloctapentacont-15-enoic acid

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
31.53427096733333

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210372469724069

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019631757731

> <JCHEM_PKA_STRONGEST_BASIC>
-2.931822510986575

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999995

> <JCHEM_REFRACTIVITY>
509.0554999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
75

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15Z)-38-[(6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl carboxy]-37-hydroxy-17-methyloctapentacont-15-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      10.796 -24.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.898 -24.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264 -71.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.302 -74.855   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.302 -67.181   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.340 -62.796   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.736 -79.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.774 -83.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.639 -85.112   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206 -83.322   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.770 -58.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.455 -56.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.935 -27.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.809 -28.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.075 -29.469   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.948 -31.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.214 -31.881   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.087 -33.415   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.353 -34.292   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.227 -35.827   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.492 -36.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.177 -37.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.303 -35.608   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.366 -38.239   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.784 -37.801   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.696 -34.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.632 -39.116   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.658 -39.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.671 -35.608   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.822 -33.415   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.797 -34.073   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.505 -40.651   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.265 -39.993   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.936 -36.485   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.215 -32.758   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.531 -33.196   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.771 -41.528   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.138 -41.528   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.810 -38.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.341 -31.223   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.658 -31.661   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.644 -43.063   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.746 -42.186   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      43.076 -38.897   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.734 -30.565   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.392 -30.784   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.910 -43.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.619 -43.720   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.949 -40.432   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.860 -29.030   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.519 -29.250   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.784 -45.474   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.227 -44.378   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.215 -41.309   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      37.253 -28.373   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      39.911 -28.592   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.050 -46.352   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.100 -45.913   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      44.088 -42.843   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.479 -72.881   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.087 -73.539   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.517 -68.496   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      11.556 -64.111   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.049 -77.924   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.594 -59.726   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      37.379 -26.838   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      40.038 -27.057   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.606 -71.347   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.960 -75.074   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.125 -69.154   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.441 -77.267   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.644 -66.962   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.163 -64.769   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      11.682 -62.576   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.922 -79.459   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      13.201 -60.384   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      20.923 -47.886   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      23.708 -46.571   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      45.354 -43.720   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -0.597 -81.652   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.989 -82.309   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -2.369 -86.914   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      14.720 -58.191   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -0.977 -86.256   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      20.543 -52.491   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      38.772 -26.180   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       6.998 -70.689   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       2.568 -75.732   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      10.036 -66.304   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      13.075 -61.919   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -0.470 -80.117   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -3.508 -84.502   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      22.189 -48.763   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -2.116 -83.844   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -3.635 -86.037   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      23.581 -48.106   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      19.151 -53.148   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      45.228 -45.255   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      17.885 -52.271   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      16.492 -52.929   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      16.366 -54.464   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      22.062 -50.298   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      17.632 -55.341   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -0.850 -84.721   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      16.113 -57.534   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      -5.027 -86.695   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      24.847 -48.983   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      46.494 -46.132   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      43.835 -45.913   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      18.011 -50.737   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      15.227 -52.052   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      14.973 -55.122   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      23.328 -51.175   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      20.670 -50.956   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      19.024 -54.683   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      17.505 -56.876   0.000  0.00  0.00           O+0
HETATM  118  H   UNK     0      41.177 -29.469   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.745 -73.758   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.821 -72.662   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0       9.783 -69.373   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      12.821 -64.988   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.217 -77.047   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      41.430 -26.399   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.340 -70.470   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.226 -75.951   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.859 -68.277   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.707 -78.144   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0       7.378 -66.085   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0       8.897 -63.892   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0      10.416 -61.699   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.188 -80.336   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.939 -81.538   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.255 -81.432   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   87                                                            
CONECT    3   88                                                            
CONECT    4   89                                                            
CONECT    5   90                                                            
CONECT    6   91                                                            
CONECT    7   92                                                            
CONECT    8   93                                                            
CONECT    9  105                                                            
CONECT   10  105                                                            
CONECT   11  106                                                            
CONECT   12  106                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   25                                                       
CONECT   23   24   26                                                       
CONECT   24   23   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   31                                                       
CONECT   28   25   33                                                       
CONECT   29   26   34                                                       
CONECT   30   32   35                                                       
CONECT   31   27   36                                                       
CONECT   32   30   37                                                       
CONECT   33   28   38                                                       
CONECT   34   29   39                                                       
CONECT   35   30   40                                                       
CONECT   36   31   41                                                       
CONECT   37   32   42                                                       
CONECT   38   33   43                                                       
CONECT   39   34   44                                                       
CONECT   40   35   45                                                       
CONECT   41   36   46                                                       
CONECT   42   37   47                                                       
CONECT   43   38   48                                                       
CONECT   44   39   49                                                       
CONECT   45   40   50                                                       
CONECT   46   41   51                                                       
CONECT   47   42   52                                                       
CONECT   48   43   53                                                       
CONECT   49   44   54                                                       
CONECT   50   45   55                                                       
CONECT   51   46   56                                                       
CONECT   52   47   57                                                       
CONECT   53   48   58                                                       
CONECT   54   49   59                                                       
CONECT   55   50   60                                                       
CONECT   56   51   67                                                       
CONECT   57   52   68  118                                                  
CONECT   58   53   78                                                       
CONECT   59   54   79                                                       
CONECT   60   55   80                                                       
CONECT   61   62   69  119                                                  
CONECT   62   61   70  120                                                  
CONECT   63   71   73  121                                                  
CONECT   64   74   75  122                                                  
CONECT   65   72   76  123                                                  
CONECT   66   77   84                                                       
CONECT   67   56   87                                                       
CONECT   68   57   87  124                                                  
CONECT   69   61   88  125                                                  
CONECT   70   62   89  126                                                  
CONECT   71   63   88  127                                                  
CONECT   72   65   89  128                                                  
CONECT   73   63   90  129                                                  
CONECT   74   64   90  130                                                  
CONECT   75   64   91  131                                                  
CONECT   76   65   92  132                                                  
CONECT   77   66   91                                                       
CONECT   78   58   94                                                       
CONECT   79   59   97                                                       
CONECT   80   60   99                                                       
CONECT   81   82   92  133                                                  
CONECT   82   81   95  134                                                  
CONECT   83   85   96                                                       
CONECT   84   66  106                                                       
CONECT   85   83  105                                                       
CONECT   86   98  115                                                       
CONECT   87    2   67   68                                                  
CONECT   88    3   69   71                                                  
CONECT   89    4   70   72                                                  
CONECT   90    5   73   74                                                  
CONECT   91    6   75   77                                                  
CONECT   92    7   76   81                                                  
CONECT   93    8   95   96                                                  
CONECT   94   78   97  103                                                  
CONECT   95   82   93  105                                                  
CONECT   96   83   93  107                                                  
CONECT   97   79   94  108                                                  
CONECT   98   86  100  116                                                  
CONECT   99   80  109  110                                                  
CONECT  100   98  101  111                                                  
CONECT  101  100  102  112                                                  
CONECT  102  101  104  113                                                  
CONECT  103   94  114  115                                                  
CONECT  104  102  116  117                                                  
CONECT  105    9   10   85   95                                             
CONECT  106   11   12   84  117                                             
CONECT  107   96                                                            
CONECT  108   97                                                            
CONECT  109   99                                                            
CONECT  110   99                                                            
CONECT  111  100                                                            
CONECT  112  101                                                            
CONECT  113  102                                                            
CONECT  114  103                                                            
CONECT  115   86  103                                                       
CONECT  116   98  104                                                       
CONECT  117  104  106                                                       
CONECT  118   57                                                            
CONECT  119   61                                                            
CONECT  120   62                                                            
CONECT  121   63                                                            
CONECT  122   64                                                            
CONECT  123   65                                                            
CONECT  124   68                                                            
CONECT  125   69                                                            
CONECT  126   70                                                            
CONECT  127   71                                                            
CONECT  128   72                                                            
CONECT  129   73                                                            
CONECT  130   74                                                            
CONECT  131   75                                                            
CONECT  132   76                                                            
CONECT  133   81                                                            
CONECT  134   82                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  270    0
END

Synonyms

Value	Source
1'-[(6-O-Mycoloyl-b-D-glucopyranosyl)	Generator
1'-[(6-O-Mycoloyl-β-D-glucopyranosyl)	Generator

Molecular Formula

C₁₀₆H₁₈₀O₁₁

Average Mass

1630.595

Monoisotopic Mass

1629.352566616

IUPAC Name

(15Z)-38-[(6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl carboxy]-37-hydroxy-17-methyloctapentacont-15-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCCCCCC(O)=O)=C(/[H])C(C)CCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC(C)(C)CCC\C(C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C2=C(C)C(=O)CCC2(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C106H180O11/c1-13-14-15-16-17-18-19-20-21-22-25-28-33-38-43-48-53-58-78-94(97(108)79-59-54-49-44-39-34-29-26-23-24-27-31-36-41-46-51-56-67-87(2)68-57-52-47-42-37-32-30-35-40-45-50-55-60-80-99(109)110)103(114)115-86-98-100(111)101(112)102(113)104(116-98)117-106(11,12)84-66-77-91(6)75-64-74-90(5)73-63-71-88(3)69-61-62-70-89(4)72-65-76-92(7)81-82-95-93(8)96(107)83-85-105(95,9)10/h57,61-65,68-76,81-82,87,94,97-98,100-102,104,108,111-113H,13-56,58-60,66-67,77-80,83-86H2,1-12H3,(H,109,110)/b62-61+,68-57-,71-63+,72-65+,74-64+,82-81+,88-69+,89-70+,90-73+,91-75+,92-76+

InChI Key

WSONLVKEEHVXQK-RGSKHFLBSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Very long-chain fatty acid
Saccharolipid
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Hydroxy fatty acid
Branched fatty acid
Cyclohexenone
Heterocyclic fatty acid
Fatty acid ester
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	6.3e-05 g/L	ALOGPS
logP	9.55	ALOGPS
logP	31.53	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	75	ChemAxon
Refractivity	509.06 m³·mol⁻¹	ChemAxon
Polarizability	216.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Chloroflexi	1		Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584069

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 1'-[(6-O-Mycoloyl-beta-D-glucopyranosyl) (MMDBc0004228)

MOL for #<Metabolite:0x00007fdb71e05840>

3D MOL for #<Metabolite:0x00007fdb71e05840>

3D SDF for #<Metabolite:0x00007fdb71e05840>

3D-SDF for #<Metabolite:0x00007fdb71e05840>

PDB for #<Metabolite:0x00007fdb71e05840>

3D PDB for #<Metabolite:0x00007fdb71e05840>

SMILES for #<Metabolite:0x00007fdb71e05840>

INCHI for #<Metabolite:0x00007fdb71e05840>

Structure for #<Metabolite:0x00007fdb71e05840>

3D Structure for #<Metabolite:0x00007fdb71e05840>