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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:02:57 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033334

Secondary Accession Numbers

HMDB33334

Metabolite Identification

Common Name

Antibiotic X 14889D

Description

Antibiotic X 14889D belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review a significant number of articles have been published on Antibiotic X 14889D.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241219372D          

 40 43  0  0  0  0            999 V2000
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   -0.1251   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
M  END

HMDB0033334
     RDKit          3D
Antibiotic X 14889D
 98101  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241219372D          

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M  END
> <DATABASE_ID>
HMDB0033334

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C1OC(C)(CC1C)C12OC(C)C(CC)(CC1C)O2)C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3

> <INCHI_KEY>
HTVYQCLJTJPTPF-UHFFFAOYSA-N

> <FORMULA>
C33H58O7

> <MOLECULAR_WEIGHT>
566.8094

> <EXACT_MASS>
566.41825421

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
65.97934882485906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
7.119442707333333

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.454229698251407

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.864315385157711

> <JCHEM_PKA_STRONGEST_BASIC>
-3.037500561108776

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
155.09920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033334
     RDKit          3D
Antibiotic X 14889D
 98101  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.485  -0.546   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.234  -1.172   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.172  -0.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.424  -1.641   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.832  -1.172   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.547  -3.362   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.703  -2.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.267  -2.736   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.737  -4.144   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.172   2.580   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.580   2.894   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.988   2.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.083   3.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.490   3.050   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.581   2.424   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.329   2.894   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.424   4.145   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.832   3.519   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.083   4.457   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.077   0.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.329   1.173   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.893   0.703   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.832   1.955   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.239   1.329   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.490   2.111   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.363   5.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.424   4.457   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.016   4.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.079   3.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.547   4.927   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.021   0.549   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.458   0.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.519  -0.234   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.424   0.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.172  -5.552   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.267  -4.457   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.954  -3.050   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.519  -3.362   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.363  -1.641   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.614  -2.423   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4                                                            
CONECT    6    7   37                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9   39                                                  
CONECT    9    8                                                            
CONECT   10   11   29                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16   23                                                       
CONECT   16   15   17   21   29                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   16   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   15   18   22   24                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   11   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   10   16   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   12   31   33                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37                                                       
CONECT   37    4    6   36   38                                             
CONECT   38   37                                                            
CONECT   39    8   33   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0033334
HETATM    1  C1  UNL     1      -0.284   0.898  -2.516  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.191  -0.606  -2.654  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.690  -1.346  -1.485  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.112  -1.152  -0.171  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.912  -0.573   0.647  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.175  -1.467   0.425  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.556  -2.919   0.122  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.280  -0.526   0.100  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.544  -0.494  -1.225  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.506  -0.800   0.952  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.098  -0.639   2.399  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.699   0.071   0.610  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.704  -0.321   1.447  1.00  0.00           O  
HETATM   14  C11 UNL     1       6.728   0.456   1.771  1.00  0.00           C  
HETATM   15  O4  UNL     1       6.982   0.521   3.169  1.00  0.00           O  
HETATM   16  C12 UNL     1       8.009  -0.205   1.224  1.00  0.00           C  
HETATM   17  C13 UNL     1       8.060  -1.572   1.921  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.746   1.872   1.295  1.00  0.00           C  
HETATM   19  C15 UNL     1       7.338   1.913  -0.097  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.347   2.381   1.384  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.403   1.532   0.581  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.377   2.129  -0.810  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.213  -1.342  -1.379  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.743  -0.087  -1.286  1.00  0.00           O  
HETATM   25  C20 UNL     1      -4.041  -0.138  -1.783  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.269   0.847  -2.914  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.961   0.214  -0.659  1.00  0.00           C  
HETATM   28  O6  UNL     1      -4.865  -0.652   0.421  1.00  0.00           O  
HETATM   29  C23 UNL     1      -5.235   0.073   1.567  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.325  -0.573   2.349  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.584   1.407   0.970  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.484   2.547   1.896  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.061   2.654   2.404  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.841   1.354   0.143  1.00  0.00           C  
HETATM   35  C29 UNL     1      -6.379   0.488  -1.041  1.00  0.00           C  
HETATM   36  C30 UNL     1      -7.240  -0.751  -1.093  1.00  0.00           C  
HETATM   37  O7  UNL     1      -4.609   1.451  -0.063  1.00  0.00           O  
HETATM   38  C31 UNL     1      -4.333  -1.504  -2.292  1.00  0.00           C  
HETATM   39  C32 UNL     1      -2.913  -2.078  -2.459  1.00  0.00           C  
HETATM   40  C33 UNL     1      -2.985  -3.571  -2.213  1.00  0.00           C  
HETATM   41  H1  UNL     1       0.169   1.262  -1.565  1.00  0.00           H  
HETATM   42  H2  UNL     1       0.321   1.342  -3.337  1.00  0.00           H  
HETATM   43  H3  UNL     1      -1.316   1.281  -2.634  1.00  0.00           H  
HETATM   44  H4  UNL     1      -0.885  -0.859  -3.522  1.00  0.00           H  
HETATM   45  H5  UNL     1       0.787  -0.940  -2.988  1.00  0.00           H  
HETATM   46  H6  UNL     1      -0.485  -2.462  -1.750  1.00  0.00           H  
HETATM   47  H7  UNL     1       1.039  -1.497   1.575  1.00  0.00           H  
HETATM   48  H8  UNL     1       0.634  -3.514   0.262  1.00  0.00           H  
HETATM   49  H9  UNL     1       2.291  -3.222   0.886  1.00  0.00           H  
HETATM   50  H10 UNL     1       2.024  -3.022  -0.857  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.915   0.511   0.385  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.376   0.341  -1.709  1.00  0.00           H  
HETATM   53  H13 UNL     1       3.794  -1.855   0.795  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.919  -0.239   3.025  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.290   0.121   2.426  1.00  0.00           H  
HETATM   56  H16 UNL     1       2.669  -1.576   2.799  1.00  0.00           H  
HETATM   57  H17 UNL     1       4.993  -0.225  -0.417  1.00  0.00           H  
HETATM   58  H18 UNL     1       7.755   1.094   3.329  1.00  0.00           H  
HETATM   59  H19 UNL     1       8.853   0.373   1.599  1.00  0.00           H  
HETATM   60  H20 UNL     1       7.963  -0.362   0.148  1.00  0.00           H  
HETATM   61  H21 UNL     1       7.638  -1.502   2.946  1.00  0.00           H  
HETATM   62  H22 UNL     1       7.447  -2.298   1.375  1.00  0.00           H  
HETATM   63  H23 UNL     1       9.089  -1.942   2.020  1.00  0.00           H  
HETATM   64  H24 UNL     1       7.428   2.468   1.944  1.00  0.00           H  
HETATM   65  H25 UNL     1       8.422   1.620   0.045  1.00  0.00           H  
HETATM   66  H26 UNL     1       6.933   1.141  -0.766  1.00  0.00           H  
HETATM   67  H27 UNL     1       7.391   2.927  -0.526  1.00  0.00           H  
HETATM   68  H28 UNL     1       5.279   3.435   1.017  1.00  0.00           H  
HETATM   69  H29 UNL     1       5.056   2.403   2.441  1.00  0.00           H  
HETATM   70  H30 UNL     1       3.403   1.688   1.034  1.00  0.00           H  
HETATM   71  H31 UNL     1       5.041   3.008  -0.930  1.00  0.00           H  
HETATM   72  H32 UNL     1       4.706   1.389  -1.594  1.00  0.00           H  
HETATM   73  H33 UNL     1       3.355   2.518  -1.065  1.00  0.00           H  
HETATM   74  H34 UNL     1      -2.490  -1.863  -0.406  1.00  0.00           H  
HETATM   75  H35 UNL     1      -4.381   1.885  -2.539  1.00  0.00           H  
HETATM   76  H36 UNL     1      -5.175   0.526  -3.485  1.00  0.00           H  
HETATM   77  H37 UNL     1      -3.413   0.761  -3.647  1.00  0.00           H  
HETATM   78  H38 UNL     1      -4.319   0.201   2.178  1.00  0.00           H  
HETATM   79  H39 UNL     1      -5.992  -0.656   3.426  1.00  0.00           H  
HETATM   80  H40 UNL     1      -6.414  -1.643   2.019  1.00  0.00           H  
HETATM   81  H41 UNL     1      -7.278  -0.046   2.374  1.00  0.00           H  
HETATM   82  H42 UNL     1      -5.711   3.482   1.366  1.00  0.00           H  
HETATM   83  H43 UNL     1      -6.189   2.387   2.735  1.00  0.00           H  
HETATM   84  H44 UNL     1      -3.896   2.029   3.304  1.00  0.00           H  
HETATM   85  H45 UNL     1      -3.379   2.435   1.577  1.00  0.00           H  
HETATM   86  H46 UNL     1      -3.927   3.708   2.737  1.00  0.00           H  
HETATM   87  H47 UNL     1      -7.008   2.386  -0.255  1.00  0.00           H  
HETATM   88  H48 UNL     1      -7.711   0.940   0.646  1.00  0.00           H  
HETATM   89  H49 UNL     1      -6.429   1.050  -1.979  1.00  0.00           H  
HETATM   90  H50 UNL     1      -8.269  -0.433  -0.825  1.00  0.00           H  
HETATM   91  H51 UNL     1      -7.298  -1.186  -2.106  1.00  0.00           H  
HETATM   92  H52 UNL     1      -6.934  -1.505  -0.339  1.00  0.00           H  
HETATM   93  H53 UNL     1      -4.856  -1.508  -3.271  1.00  0.00           H  
HETATM   94  H54 UNL     1      -4.832  -2.161  -1.551  1.00  0.00           H  
HETATM   95  H55 UNL     1      -2.605  -1.838  -3.477  1.00  0.00           H  
HETATM   96  H56 UNL     1      -3.283  -3.784  -1.184  1.00  0.00           H  
HETATM   97  H57 UNL     1      -3.761  -4.017  -2.874  1.00  0.00           H  
HETATM   98  H58 UNL     1      -2.028  -4.050  -2.470  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   23   46
CONECT    4    5    5    6
CONECT    6    7    8   47
CONECT    7   48   49   50
CONECT    8    9   10   51
CONECT    9   52
CONECT   10   11   12   53
CONECT   11   54   55   56
CONECT   12   13   21   57
CONECT   13   14
CONECT   14   15   16   18
CONECT   15   58
CONECT   16   17   59   60
CONECT   17   61   62   63
CONECT   18   19   20   64
CONECT   19   65   66   67
CONECT   20   21   68   69
CONECT   21   22   70
CONECT   22   71   72   73
CONECT   23   24   39   74
CONECT   24   25
CONECT   25   26   27   38
CONECT   26   75   76   77
CONECT   27   28   35   37
CONECT   28   29
CONECT   29   30   31   78
CONECT   30   79   80   81
CONECT   31   32   34   37
CONECT   32   33   82   83
CONECT   33   84   85   86
CONECT   34   35   87   88
CONECT   35   36   89
CONECT   36   90   91   92
CONECT   38   39   93   94
CONECT   39   40   95
CONECT   40   96   97   98
END

HMDB0033334
     RDKit          3D
Antibiotic X 14889D
 98101  0  0  0  0  0  0  0  0999 V2000
   -0.2836    0.8985   -2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -0.6057   -2.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.3464   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -1.1520   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -0.5727    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -1.4673    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -2.9195    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -0.5262    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -0.4938   -1.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -0.8004    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977   -0.6392    2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991    0.0714    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037   -0.3210    1.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    0.4563    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9822    0.5206    3.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0089   -0.2050    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -1.5716    1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    1.8725    1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3383    1.9133   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472    2.3814    1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031    1.5318    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766    2.1291   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -1.3417   -1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -0.0874   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -0.1376   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    0.8473   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609    0.2140   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -0.6524    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    0.0726    1.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246   -0.5731    2.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842    1.4068    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840    2.5474    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611    2.6541    2.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407    1.3538    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3787    0.4881   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2396   -0.7506   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090    1.4507   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -1.5045   -2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -2.0777   -2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850   -3.5713   -2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.2621   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.3417   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    1.2806   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854   -0.8595   -3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.9401   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.4617   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -1.4969    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.5139    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -3.2218    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -3.0222   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    0.5110    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    0.3406   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -1.8551    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -0.2391    3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.1212    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -1.5756    2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -0.2254   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7552    1.0937    3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8527    0.3725    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -0.3616    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377   -1.5020    2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474   -2.2979    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0889   -1.9422    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276    2.4685    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    1.6198    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328    1.1409   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    2.9272   -0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792    3.4354    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    2.4027    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    1.6884    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    3.0081   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    1.3888   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    2.5182   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900   -1.8625   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811    1.8850   -2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    0.5264   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134    0.7612   -3.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192    0.2009    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918   -0.6564    3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4136   -1.6430    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2779   -0.0458    2.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114    3.4824    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    2.3871    2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962    2.0288    3.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    2.4355    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    3.7076    2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    2.3863   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7109    0.9396    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4286    1.0505   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2694   -0.4328   -0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2981   -1.1859   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338   -1.5053   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565   -1.5084   -3.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321   -2.1613   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -1.8384   -3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827   -3.7836   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -4.0166   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -4.0503   -2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
X 14889D	HMDB

Chemical Formula

C₃₃H₅₈O₇

Average Molecular Weight

566.8094

Monoisotopic Molecular Weight

566.41825421

IUPAC Name

3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

Traditional Name

3-(5-{4-ethyl-3,6-dimethyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl}-3,5-dimethyloxolan-2-yl)-7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-6-hydroxy-5-methyloctan-4-one

CAS Registry Number

97671-94-8

SMILES

CCC(C1OC(C)(CC1C)C12OC(C)C(CC)(CC1C)O2)C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C

InChI Identifier

InChI=1S/C33H58O7/c1-12-25(27(35)22(8)26(34)23(9)28-18(4)15-20(6)32(36,14-3)39-28)29-19(5)16-30(11,38-29)33-21(7)17-31(13-2,40-33)24(10)37-33/h18-26,28-29,34,36H,12-17H2,1-11H3

InChI Key

HTVYQCLJTJPTPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Terpene glycoside
Fatty alcohol
Ketal
Beta-hydroxy ketone
Oxane
Fatty acyl
Tetrahydrofuran
Meta-dioxolane
Hemiacetal
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Acetal
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033334)

Source

Endogenous

Endogenous (HMDB: HMDB0033334)

Animal

Animal (HMDB: HMDB0033334)

Exogenous

Food

Food (HMDB: HMDB0033334)

Exogenous (HMDB: HMDB0033334)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033334)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033334)

Lipid metabolism pathway (HMDB: HMDB0033334)

Cellular process

Cell signaling (HMDB: HMDB0033334)

Biochemical process

Lipid transport (HMDB: HMDB0033334)

Role

Biological role

Energy source (HMDB: HMDB0033334)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033334)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	117 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	4.94	ALOGPS
logP	7.12	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.1 m³·mol⁻¹	ChemAxon
Polarizability	65.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	229.281	31661259
DarkChem	[M-H]-	223.746	31661259
DeepCCS	[M-2H]-	263.621	30932474
DeepCCS	[M+Na]+	238.967	30932474
AllCCS	[M+H]+	234.5	32859911
AllCCS	[M+H-H2O]+	233.1	32859911
AllCCS	[M+NH4]+	235.8	32859911
AllCCS	[M+Na]+	236.2	32859911
AllCCS	[M-H]-	234.0	32859911
AllCCS	[M+Na-2H]-	238.5	32859911
AllCCS	[M+HCOO]-	243.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Antibiotic X 14889D	CCC(C1OC(C)(CC1C)C12OC(C)C(CC)(CC1C)O2)C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C	3855.2	Standard polar	33892256
Antibiotic X 14889D	CCC(C1OC(C)(CC1C)C12OC(C)C(CC)(CC1C)O2)C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C	3104.0	Standard non polar	33892256
Antibiotic X 14889D	CCC(C1OC(C)(CC1C)C12OC(C)C(CC)(CC1C)O2)C(=O)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C	3216.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Antibiotic X 14889D,1TMS,isomer #1	CCC(C(=O)C(C)C(O[Si](C)(C)C)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3399.6	Semi standard non polar	33892256
Antibiotic X 14889D,1TMS,isomer #2	CCC(C(=O)C(C)C(O)C(C)C1OC(CC)(O[Si](C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3422.5	Semi standard non polar	33892256
Antibiotic X 14889D,1TMS,isomer #3	CCC(C(O[Si](C)(C)C)=C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3385.9	Semi standard non polar	33892256
Antibiotic X 14889D,1TMS,isomer #4	CCC(=C(O[Si](C)(C)C)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3410.6	Semi standard non polar	33892256
Antibiotic X 14889D,2TMS,isomer #1	CCC(C(=O)C(C)C(O[Si](C)(C)C)C(C)C1OC(CC)(O[Si](C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3302.9	Semi standard non polar	33892256
Antibiotic X 14889D,2TMS,isomer #2	CCC(C(O[Si](C)(C)C)=C(C)C(O[Si](C)(C)C)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3295.3	Semi standard non polar	33892256
Antibiotic X 14889D,2TMS,isomer #3	CCC(=C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3306.6	Semi standard non polar	33892256
Antibiotic X 14889D,2TMS,isomer #4	CCC(C(O[Si](C)(C)C)=C(C)C(O)C(C)C1OC(CC)(O[Si](C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3313.5	Semi standard non polar	33892256
Antibiotic X 14889D,2TMS,isomer #5	CCC(=C(O[Si](C)(C)C)C(C)C(O)C(C)C1OC(CC)(O[Si](C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3334.4	Semi standard non polar	33892256
Antibiotic X 14889D,3TMS,isomer #1	CCC(C(O[Si](C)(C)C)=C(C)C(O[Si](C)(C)C)C(C)C1OC(CC)(O[Si](C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3270.8	Semi standard non polar	33892256
Antibiotic X 14889D,3TMS,isomer #1	CCC(C(O[Si](C)(C)C)=C(C)C(O[Si](C)(C)C)C(C)C1OC(CC)(O[Si](C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3360.1	Standard non polar	33892256
Antibiotic X 14889D,3TMS,isomer #2	CCC(=C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C(C)C1OC(CC)(O[Si](C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3270.0	Semi standard non polar	33892256
Antibiotic X 14889D,3TMS,isomer #2	CCC(=C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C(C)C1OC(CC)(O[Si](C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3314.4	Standard non polar	33892256
Antibiotic X 14889D,1TBDMS,isomer #1	CCC(C(=O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3657.4	Semi standard non polar	33892256
Antibiotic X 14889D,1TBDMS,isomer #2	CCC(C(=O)C(C)C(O)C(C)C1OC(CC)(O[Si](C)(C)C(C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3671.1	Semi standard non polar	33892256
Antibiotic X 14889D,1TBDMS,isomer #3	CCC(C(O[Si](C)(C)C(C)(C)C)=C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3634.4	Semi standard non polar	33892256
Antibiotic X 14889D,1TBDMS,isomer #4	CCC(=C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3655.5	Semi standard non polar	33892256
Antibiotic X 14889D,2TBDMS,isomer #1	CCC(C(=O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C1OC(CC)(O[Si](C)(C)C(C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3807.2	Semi standard non polar	33892256
Antibiotic X 14889D,2TBDMS,isomer #2	CCC(C(O[Si](C)(C)C(C)(C)C)=C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3803.7	Semi standard non polar	33892256
Antibiotic X 14889D,2TBDMS,isomer #3	CCC(=C(O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C1OC(O)(CC)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3802.1	Semi standard non polar	33892256
Antibiotic X 14889D,2TBDMS,isomer #4	CCC(C(O[Si](C)(C)C(C)(C)C)=C(C)C(O)C(C)C1OC(CC)(O[Si](C)(C)C(C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3778.8	Semi standard non polar	33892256
Antibiotic X 14889D,2TBDMS,isomer #5	CCC(=C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C(C)C1OC(CC)(O[Si](C)(C)C(C)(C)C)C(C)CC1C)C1OC(C)(C23OC(C)C(CC)(CC2C)O3)CC1C	3793.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abi-2950040000-91711a43369301580d75	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-4933205000-b8552388ff9fadd971eb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS ("Antibiotic X 14889D,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antibiotic X 14889D GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 10V, Positive-QTOF	splash10-02ta-0576790000-3b870bda39999a867b28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 20V, Positive-QTOF	splash10-0fk9-2646910000-a617df1c0794c6790b42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 40V, Positive-QTOF	splash10-00r6-5692000000-d6bc71d6537ac50acd10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 10V, Negative-QTOF	splash10-014j-0221690000-0416660f1b428e39417e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 20V, Negative-QTOF	splash10-0frj-2947140000-bd697ace89241b7e1b1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 40V, Negative-QTOF	splash10-0lya-4954120000-9099e883e008d996e95e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 10V, Negative-QTOF	splash10-014i-0000090000-5b6813bef3c2fded5005	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 20V, Negative-QTOF	splash10-014i-0111190000-d3b5000e3f0ffaf0f47b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 40V, Negative-QTOF	splash10-000i-4419030000-16a9d4e0382bced7551e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 10V, Positive-QTOF	splash10-00kb-0110190000-4c317c7034d8622c88fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 20V, Positive-QTOF	splash10-0002-4322190000-b1868742a941ed1f7341	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antibiotic X 14889D 40V, Positive-QTOF	splash10-0kdj-5922010000-9664201b4a3eaa7e6df8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011361

KNApSAcK ID

C00016788

Chemspider ID

35013592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13491361

PDB ID

Not Available

ChEBI ID

169761

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Antibiotic X 14889D (HMDB0033334)

MOL for HMDB0033334 (Antibiotic X 14889D)

3D MOL for HMDB0033334 (Antibiotic X 14889D)

3D SDF for HMDB0033334 (Antibiotic X 14889D)

3D-SDF for HMDB0033334 (Antibiotic X 14889D)

PDB for HMDB0033334 (Antibiotic X 14889D)

3D PDB for HMDB0033334 (Antibiotic X 14889D)

SMILES for HMDB0033334 (Antibiotic X 14889D)

INCHI for HMDB0033334 (Antibiotic X 14889D)

Structure for HMDB0033334 (Antibiotic X 14889D)

3D Structure for HMDB0033334 (Antibiotic X 14889D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra