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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:59:54 UTC

Update Date

2021-09-14 15:46:11 UTC

HMDB ID

HMDB0060794

Secondary Accession Numbers

HMDB60794

Metabolite Identification

Common Name

6a-Hydrox-ypaclitaxel

Description

6a-Hydrox-ypaclitaxel is a metabolite of paclitaxel. Paclitaxel is a mitotic inhibitor used in cancer chemotherapy. It was discovered in a U.S. National Cancer Institute program at the Research Triangle Institute in 1967 when Monroe E. Wall and Mansukh C. Wani isolated it from the bark of the Pacific yew tree, Taxus brevifolia and named it taxol. When it was developed commercially by Bristol-Myers Squibb (BMS) the generic name was changed to paclitaxel and the BMS compound is sold under the trademark Taxol. (Wikipedia)

Structure

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


  Mrv0541 07041311592D          

 63 69  0  0  0  0            999 V2000
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 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
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 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
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 17 11  2  0  0  0  0
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 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 26  3  1  0  0  0  0
 27 16  2  0  0  0  0
 27 17  1  0  0  0  0
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 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 31 24  2  0  0  0  0
 32 27  1  0  0  0  0
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 35 31  1  0  0  0  0
 37 34  1  0  0  0  0
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 63 46  1  0  0  0  0
M  ISO  6   9  13  14  13  15  13  20  13  21  13  29  13
M  END

HMDB0060794
     RDKit          3D
6a-Hydrox-ypaclitaxel
114120  0  0  0  0  0  0  0  0999 V2000
   -3.5982   -6.5770    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -5.7128   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -6.2349   -0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -4.3576    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -3.4948   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -2.4437   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -2.5112   -2.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -1.4465   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -2.0590   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -1.1300   -2.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -0.4814   -3.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -0.3135   -3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097    0.4255   -4.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    0.5469   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    1.8922   -2.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    2.0614   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    0.6345   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    0.4784    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    1.1822    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2847    0.8308    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8347    2.1129   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2031    0.3858    2.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.1851    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
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 63113  1  0
 63114  1  0
M  ISO  6  27  13  28  13  29  13  30  13  31  13  32  13
M  END


  Mrv0541 07041311592D          

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M  ISO  6   9  13  14  13  15  13  20  13  21  13  29  13
M  END
> <DATABASE_ID>
HMDB0060794

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)[13C]3=[13CH][13CH]=[13CH][13CH]=[13CH]3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C(O)C(N=C(O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/i9+1,14+1,15+1,20+1,21+1,29+1

> <INCHI_KEY>
NDCWHEDPSFRTDA-VEHVCKHKSA-N

> <FORMULA>
C47H51NO15

> <MOLECULAR_WEIGHT>
875.8615

> <EXACT_MASS>
875.345998995

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
88.34720875185269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{[4,12-bis(acetyloxy)-2-[(1,2,3,4,5,6-¹³C₆)benzoyloxy]-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
3.6681494659999974

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.871951999102999

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.20104489763899

> <JCHEM_PKA_STRONGEST_BASIC>
2.3430600650251185

> <JCHEM_POLAR_SURFACE_AREA>
245.00999999999993

> <JCHEM_REFRACTIVITY>
219.91330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4,12-bis(acetyloxy)-2-[(1,2,3,4,5,6-¹³C₆)benzoyloxy]-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060794
     RDKit          3D
6a-Hydrox-ypaclitaxel
114120  0  0  0  0  0  0  0  0999 V2000
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    6.2299    2.0756   -3.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838    1.5873    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    2.2017    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135    3.5576   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560    4.2956   -3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6769   -3.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    0.6288    2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689   -1.0778    3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -2.7960    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816   -2.8396    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0154   -3.6145    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -3.7437   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -2.7187    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0846   -2.5077    3.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -1.5853    3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -2.6595    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -3.1913    2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  ISO  6  27  13  28  13  29  13  30  13  31  13  32  13
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       1.253  -4.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.536  -7.248   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.598   2.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.125  -0.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.498   0.961   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.263  -2.962   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.668  -6.663   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.883 -11.138   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.484   4.236   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.665  -7.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.157  -5.210   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.809  -9.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.412 -11.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.214   2.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.307   5.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.151  -7.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.644  -4.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.560  -8.895   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.781 -11.266   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.235   2.196   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.142   4.705   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.081  -1.188   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.192   1.933   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.729  -2.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.195  -6.282   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.234   2.062   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.641  -6.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.855  -9.728   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.412   3.189   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.213  -2.141   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.073  -2.434   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.015  -5.882   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.869  -4.229   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.479   0.262   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.640  -2.902   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.671  -1.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.325  -1.270   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.261  -2.603   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.229   1.162   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.901  -0.908   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.224  -9.023   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.099   3.091   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.266  -4.033   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.095  -0.200   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.921  -1.903   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.825   0.529   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.749  -1.546   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -3.303  -7.389   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0       4.284  -7.664   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.521   3.442   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.565  -2.737   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.952   1.025   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.978  -1.553   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.812  -4.129   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.519  -9.857   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.445   4.799   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.256  -5.295   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.042  -0.053   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.596   2.566   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.755  -4.629   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.395  -2.664   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.253   1.062   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.452   0.076   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   44                                                            
CONECT    5   44                                                            
CONECT    6   45                                                            
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9   14   15                                                       
CONECT   10    7   16                                                       
CONECT   11    7   17                                                       
CONECT   12    8   18                                                       
CONECT   13    8   19                                                       
CONECT   14    9   20                                                       
CONECT   15    9   21                                                       
CONECT   16   10   27                                                       
CONECT   17   11   27                                                       
CONECT   18   12   28                                                       
CONECT   19   13   28                                                       
CONECT   20   14   29                                                       
CONECT   21   15   29                                                       
CONECT   22   30   47                                                       
CONECT   23   46   59                                                       
CONECT   24    1   30   31                                                  
CONECT   25    2   49   60                                                  
CONECT   26    3   50   63                                                  
CONECT   27   16   17   32                                                  
CONECT   28   18   19   41                                                  
CONECT   29   20   21   42                                                  
CONECT   30   22   24   61                                                  
CONECT   31   24   35   44                                                  
CONECT   32   27   33   48                                                  
CONECT   33   32   43   51                                                  
CONECT   34   37   39   52                                                  
CONECT   35   31   38   60                                                  
CONECT   36   40   45   46                                                  
CONECT   37   34   45   53                                                  
CONECT   38   35   45   54                                                  
CONECT   39   34   46   59                                                  
CONECT   40   36   47   62                                                  
CONECT   41   28   48   55                                                  
CONECT   42   29   56   62                                                  
CONECT   43   33   57   61                                                  
CONECT   44    4    5   31   47                                             
CONECT   45    6   36   37   38                                             
CONECT   46   23   36   39   63                                             
CONECT   47   22   40   44   58                                             
CONECT   48   32   41                                                       
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   37                                                            
CONECT   54   38                                                            
CONECT   55   41                                                            
CONECT   56   42                                                            
CONECT   57   43                                                            
CONECT   58   47                                                            
CONECT   59   23   39                                                       
CONECT   60   25   35                                                       
CONECT   61   30   43                                                       
CONECT   62   40   42                                                       
CONECT   63   26   46                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

COMPND    HMDB0060794
HETATM    1  C1  UNL     1      -3.598  -6.577   0.590  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.573  -5.713  -0.019  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.719  -6.235  -0.775  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.574  -4.358   0.252  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.626  -3.495  -0.300  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.294  -2.444  -1.204  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.670  -2.511  -2.269  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.350  -1.447  -1.244  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.726  -2.059  -0.959  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.418  -1.130  -2.775  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.214  -0.481  -3.083  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.582  -0.314  -3.118  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.210   0.425  -4.284  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.141   0.547  -2.075  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.954   1.892  -2.400  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.320   2.061  -1.200  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.520   0.635  -0.762  1.00  0.00           C  
HETATM   18  O7  UNL     1      -5.384   0.478   0.308  1.00  0.00           O  
HETATM   19  C12 UNL     1      -6.496   1.182   0.644  1.00  0.00           C  
HETATM   20  C13 UNL     1      -7.285   0.831   1.882  1.00  0.00           C  
HETATM   21  O8  UNL     1      -6.835   2.113  -0.096  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.182  -0.135  -0.608  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.787   0.075   0.776  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.844   1.509   1.030  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.520   2.127   2.007  1.00  0.00           C  
HETATM   26  O10 UNL     1      -4.191   1.514   2.840  1.00  0.00           O  
HETATM   27  C17 UNL     1      -3.482   3.598   2.121  1.00  0.00           C  
HETATM   28  C18 UNL     1      -2.730   4.365   1.265  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.683   5.746   1.340  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.418   6.391   2.309  1.00  0.00           C  
HETATM   31  C21 UNL     1      -4.177   5.647   3.174  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.219   4.253   3.094  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.453  -0.373   1.296  1.00  0.00           C  
HETATM   34  O11 UNL     1      -1.203   0.386   2.422  1.00  0.00           O  
HETATM   35  C24 UNL     1      -0.330  -0.185   0.357  1.00  0.00           C  
HETATM   36  C25 UNL     1       0.869  -1.175   0.587  1.00  0.00           C  
HETATM   37  O12 UNL     1       1.837  -0.789  -0.331  1.00  0.00           O  
HETATM   38  C26 UNL     1       2.928   0.018   0.071  1.00  0.00           C  
HETATM   39  O13 UNL     1       2.921   0.341   1.266  1.00  0.00           O  
HETATM   40  C27 UNL     1       3.914   0.376  -0.958  1.00  0.00           C  
HETATM   41  O14 UNL     1       4.039  -0.473  -2.011  1.00  0.00           O  
HETATM   42  C28 UNL     1       5.216   0.927  -0.380  1.00  0.00           C  
HETATM   43  N1  UNL     1       5.978   1.614  -1.210  1.00  0.00           N  
HETATM   44  C29 UNL     1       6.672   2.224  -1.936  1.00  0.00           C  
HETATM   45  O15 UNL     1       6.115   2.709  -3.172  1.00  0.00           O  
HETATM   46  C30 UNL     1       8.095   2.580  -1.759  1.00  0.00           C  
HETATM   47  C31 UNL     1       8.776   2.177  -0.646  1.00  0.00           C  
HETATM   48  C32 UNL     1      10.103   2.517  -0.444  1.00  0.00           C  
HETATM   49  C33 UNL     1      10.775   3.275  -1.371  1.00  0.00           C  
HETATM   50  C34 UNL     1      10.105   3.688  -2.498  1.00  0.00           C  
HETATM   51  C35 UNL     1       8.787   3.349  -2.693  1.00  0.00           C  
HETATM   52  C36 UNL     1       5.964  -0.110   0.399  1.00  0.00           C  
HETATM   53  C37 UNL     1       5.927  -0.123   1.789  1.00  0.00           C  
HETATM   54  C38 UNL     1       6.599  -1.070   2.536  1.00  0.00           C  
HETATM   55  C39 UNL     1       7.335  -2.043   1.920  1.00  0.00           C  
HETATM   56  C40 UNL     1       7.398  -2.066   0.536  1.00  0.00           C  
HETATM   57  C41 UNL     1       6.707  -1.094  -0.198  1.00  0.00           C  
HETATM   58  C42 UNL     1       0.273  -2.520   0.363  1.00  0.00           C  
HETATM   59  C43 UNL     1       0.943  -3.693  -0.204  1.00  0.00           C  
HETATM   60  C44 UNL     1      -1.003  -2.647   0.692  1.00  0.00           C  
HETATM   61  C45 UNL     1      -1.491  -1.829   1.847  1.00  0.00           C  
HETATM   62  C46 UNL     1      -0.565  -2.002   3.018  1.00  0.00           C  
HETATM   63  C47 UNL     1      -2.828  -2.282   2.274  1.00  0.00           C  
HETATM   64  H1  UNL     1      -3.090  -7.561   0.805  1.00  0.00           H  
HETATM   65  H2  UNL     1      -4.423  -6.838  -0.121  1.00  0.00           H  
HETATM   66  H3  UNL     1      -4.052  -6.196   1.511  1.00  0.00           H  
HETATM   67  H4  UNL     1      -0.956  -4.108  -0.910  1.00  0.00           H  
HETATM   68  H5  UNL     1      -5.081  -1.740   0.037  1.00  0.00           H  
HETATM   69  H6  UNL     1      -5.454  -1.884  -1.759  1.00  0.00           H  
HETATM   70  H7  UNL     1      -4.637  -3.175  -0.884  1.00  0.00           H  
HETATM   71  H8  UNL     1      -3.382  -2.109  -3.321  1.00  0.00           H  
HETATM   72  H9  UNL     1      -2.319   0.119  -3.868  1.00  0.00           H  
HETATM   73  H10 UNL     1      -5.360  -1.016  -3.568  1.00  0.00           H  
HETATM   74  H11 UNL     1      -5.071   0.823  -4.633  1.00  0.00           H  
HETATM   75  H12 UNL     1      -6.267   0.397  -2.016  1.00  0.00           H  
HETATM   76  H13 UNL     1      -4.744   2.854  -0.566  1.00  0.00           H  
HETATM   77  H14 UNL     1      -3.245   2.329  -1.390  1.00  0.00           H  
HETATM   78  H15 UNL     1      -8.097   0.120   1.604  1.00  0.00           H  
HETATM   79  H16 UNL     1      -7.730   1.758   2.326  1.00  0.00           H  
HETATM   80  H17 UNL     1      -6.654   0.348   2.628  1.00  0.00           H  
HETATM   81  H18 UNL     1      -2.489   0.463  -1.304  1.00  0.00           H  
HETATM   82  H19 UNL     1      -3.525  -0.325   1.470  1.00  0.00           H  
HETATM   83  H20 UNL     1      -2.153   3.891   0.515  1.00  0.00           H  
HETATM   84  H21 UNL     1      -2.083   6.331   0.655  1.00  0.00           H  
HETATM   85  H22 UNL     1      -3.360   7.483   2.340  1.00  0.00           H  
HETATM   86  H23 UNL     1      -4.758   6.145   3.937  1.00  0.00           H  
HETATM   87  H24 UNL     1      -4.835   3.716   3.804  1.00  0.00           H  
HETATM   88  H25 UNL     1      -0.942   1.308   2.182  1.00  0.00           H  
HETATM   89  H26 UNL     1      -0.619  -0.217  -0.680  1.00  0.00           H  
HETATM   90  H27 UNL     1       0.213   0.800   0.503  1.00  0.00           H  
HETATM   91  H28 UNL     1       1.227  -0.935   1.591  1.00  0.00           H  
HETATM   92  H29 UNL     1       3.455   1.343  -1.425  1.00  0.00           H  
HETATM   93  H30 UNL     1       3.318  -0.434  -2.668  1.00  0.00           H  
HETATM   94  H31 UNL     1       4.799   1.639   0.448  1.00  0.00           H  
HETATM   95  H32 UNL     1       6.230   2.076  -3.981  1.00  0.00           H  
HETATM   96  H33 UNL     1       8.284   1.587   0.092  1.00  0.00           H  
HETATM   97  H34 UNL     1      10.652   2.202   0.441  1.00  0.00           H  
HETATM   98  H35 UNL     1      11.813   3.558  -1.239  1.00  0.00           H  
HETATM   99  H36 UNL     1      10.656   4.296  -3.226  1.00  0.00           H  
HETATM  100  H37 UNL     1       8.278   3.677  -3.567  1.00  0.00           H  
HETATM  101  H38 UNL     1       5.370   0.629   2.331  1.00  0.00           H  
HETATM  102  H39 UNL     1       6.569  -1.078   3.632  1.00  0.00           H  
HETATM  103  H40 UNL     1       7.870  -2.796   2.521  1.00  0.00           H  
HETATM  104  H41 UNL     1       7.982  -2.840   0.073  1.00  0.00           H  
HETATM  105  H42 UNL     1       6.747  -1.099  -1.297  1.00  0.00           H  
HETATM  106  H43 UNL     1       0.641  -4.674   0.255  1.00  0.00           H  
HETATM  107  H44 UNL     1       2.015  -3.614   0.137  1.00  0.00           H  
HETATM  108  H45 UNL     1       1.002  -3.744  -1.303  1.00  0.00           H  
HETATM  109  H46 UNL     1       0.280  -2.719   2.824  1.00  0.00           H  
HETATM  110  H47 UNL     1      -0.224  -1.044   3.467  1.00  0.00           H  
HETATM  111  H48 UNL     1      -1.085  -2.508   3.892  1.00  0.00           H  
HETATM  112  H49 UNL     1      -3.311  -1.585   3.014  1.00  0.00           H  
HETATM  113  H50 UNL     1      -3.509  -2.659   1.527  1.00  0.00           H  
HETATM  114  H51 UNL     1      -2.630  -3.191   2.936  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   60   67
CONECT    6    7    7    8
CONECT    8    9   10   22
CONECT    9   68   69   70
CONECT   10   11   12   71
CONECT   11   72
CONECT   12   13   14   73
CONECT   13   74
CONECT   14   15   17   75
CONECT   15   16
CONECT   16   17   76   77
CONECT   17   18   22
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   78   79   80
CONECT   22   23   81
CONECT   23   24   33   82
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28   32
CONECT   28   29   83
CONECT   29   30   30   84
CONECT   30   31   85
CONECT   31   32   32   86
CONECT   32   87
CONECT   33   34   35   61
CONECT   34   88
CONECT   35   36   89   90
CONECT   36   37   58   91
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   42   92
CONECT   41   93
CONECT   42   43   52   94
CONECT   43   44   44
CONECT   44   45   46
CONECT   45   95
CONECT   46   47   47   51
CONECT   47   48   96
CONECT   48   49   49   97
CONECT   49   50   98
CONECT   50   51   51   99
CONECT   51  100
CONECT   52   53   53   57
CONECT   53   54  101
CONECT   54   55   55  102
CONECT   55   56  103
CONECT   56   57   57  104
CONECT   57  105
CONECT   58   59   60   60
CONECT   59  106  107  108
CONECT   60   61
CONECT   61   62   63
CONECT   62  109  110  111
CONECT   63  112  113  114
END

HMDB0060794
     RDKit          3D
6a-Hydrox-ypaclitaxel
114120  0  0  0  0  0  0  0  0999 V2000
   -3.5982   -6.5770    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -5.7128   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -6.2349   -0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -4.3576    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -3.4948   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -2.4437   -1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -2.5112   -2.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -1.4465   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7255   -2.0590   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -1.1300   -2.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -0.4814   -3.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -0.3135   -3.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097    0.4255   -4.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406    0.5469   -2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9543    1.8922   -2.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204    2.0614   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196    0.6345   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    0.4784    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    1.1822    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2847    0.8308    1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8347    2.1129   -0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -0.1348   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.0747    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440    1.5090    1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203    2.1267    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    1.5141    2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823    3.5977    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    4.3650    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    5.7458    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    6.3908    2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    5.6466    3.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    4.2533    3.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -0.3730    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    0.3858    2.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -0.1851    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -1.1747    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -0.7889   -0.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    0.0176    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.3407    1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.3761   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -0.4726   -2.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164    0.9274   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    1.6137   -1.2096 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6724    2.2238   -1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    2.7095   -3.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    2.5801   -1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762    2.1774   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1029    2.5168   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7754    3.2749   -1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1049    3.6883   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7865    3.3487   -2.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637   -0.1100    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269   -0.1233    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -1.0701    2.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -2.0430    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982   -2.0659    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075   -1.0940   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -2.5203    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -3.6926   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -2.6467    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912   -1.8286    1.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.0024    3.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -2.2816    2.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -7.5610    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -6.8383   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -6.1965    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -4.1081   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813   -1.7404    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -1.8840   -1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -3.1752   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -2.1093   -3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.1185   -3.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598   -1.0159   -3.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0705    0.8229   -4.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671    0.3973   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436    2.8542   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    2.3291   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0967    0.1205    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7295    1.7575    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    0.3479    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.4626   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245   -0.3246    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    3.8907    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    6.3313    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    7.4832    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7578    6.1451    3.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    3.7156    3.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    1.3078    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192   -0.2171   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.8005    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.9349    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    1.3435   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.4339   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7989    1.6394    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299    2.0756   -3.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838    1.5873    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    2.2017    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135    3.5576   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560    4.2956   -3.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6769   -3.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3699    0.6288    2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5689   -1.0778    3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -2.7960    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816   -2.8396    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -1.0992   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -4.6738    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -3.6145    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -3.7437   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -2.7187    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -1.0440    3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846   -2.5077    3.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -1.5853    3.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -2.6595    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -3.1913    2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
 33 34  1  0
 33 35  1  0
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 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
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 43 44  2  3
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 48 49  2  0
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 42 52  1  0
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 56 57  2  0
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 57 52  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  5 67  1  0
  9 68  1  0
  9 69  1  0
  9 70  1  0
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 40 92  1  0
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 42 94  1  0
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 47 96  1  0
 48 97  1  0
 49 98  1  0
 50 99  1  0
 51100  1  0
 53101  1  0
 54102  1  0
 55103  1  0
 56104  1  0
 57105  1  0
 59106  1  0
 59107  1  0
 59108  1  0
 62109  1  0
 62110  1  0
 62111  1  0
 63112  1  0
 63113  1  0
 63114  1  0
M  ISO  6  27  13  28  13  29  13  30  13  31  13  32  13
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₇H₅₁NO₁₅

Average Molecular Weight

875.8615

Monoisotopic Molecular Weight

875.345998995

IUPAC Name

N-(3-{[4,12-bis(acetyloxy)-2-[(1,2,3,4,5,6-¹³C₆)benzoyloxy]-1,8,9-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)[13C]3=[13CH][13CH]=[13CH][13CH]=[13CH]3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C(O)C(N=C(O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/i9+1,14+1,15+1,20+1,21+1,29+1

InChI Key

NDCWHEDPSFRTDA-VEHVCKHKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Taxane diterpenoid
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Alpha-acyloxy ketone
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Oxetane
Secondary alcohol
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboximidic acid
Oxacycle
Ether
Dialkyl ether
Carboximidic acid derivative
Carboxylic acid derivative
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060794)

Organ

Kidney (HMDB: HMDB0060794)
Liver (HMDB: HMDB0060794)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060794)

Cellular substructure

Cytoplasm (HMDB: HMDB0060794)
Membrane (HMDB: HMDB0060794)

Source

Endogenous

Endogenous (HMDB: HMDB0060794)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.01 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3.67	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.2	ChemAxon
pKa (Strongest Basic)	2.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	245.01 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	219.91 m³·mol⁻¹	ChemAxon
Polarizability	88.35 Å³	ChemAxon
Number of Rings	7	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
DeepCCS	[M-2H]-	308.27	30932474
DeepCCS	[M+Na]+	282.076	30932474
AllCCS	[M+H]+	283.7	32859911
AllCCS	[M+H-H2O]+	283.8	32859911
AllCCS	[M+NH4]+	283.6	32859911
AllCCS	[M+Na]+	283.6	32859911
AllCCS	[M-H]-	260.0	32859911
AllCCS	[M+Na-2H]-	264.7	32859911
AllCCS	[M+HCOO]-	269.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.57 minutes	32390414
Predicted by Siyang on May 30, 2022	16.5144 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3536.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	162.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	798.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	753.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	213.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1285.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	689.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2019.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	464.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	132.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	85.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	19.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6a-Hydrox-ypaclitaxel	CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)[13C]3=[13CH][13CH]=[13CH][13CH]=[13CH]3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C(O)C(N=C(O)C1=CC=CC=C1)C1=CC=CC=C1	5829.0	Standard polar	33892256
6a-Hydrox-ypaclitaxel	CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)[13C]3=[13CH][13CH]=[13CH][13CH]=[13CH]3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C(O)C(N=C(O)C1=CC=CC=C1)C1=CC=CC=C1	5175.3	Standard non polar	33892256
6a-Hydrox-ypaclitaxel	CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)[13C]3=[13CH][13CH]=[13CH][13CH]=[13CH]3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C(O)C(N=C(O)C1=CC=CC=C1)C1=CC=CC=C1	5957.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 10V, Positive-QTOF	splash10-11b9-0230031290-36d527f5fbe888bacb22	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 20V, Positive-QTOF	splash10-08fr-0890081150-8726383279feada84486	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 40V, Positive-QTOF	splash10-0a4i-2610391000-c3d7537c74792635e005	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 10V, Negative-QTOF	splash10-1029-2130022090-6e4e98c07fba8cf92395	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 20V, Negative-QTOF	splash10-0pdl-4130093250-5760ff0eb3db7a2a5c1d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 40V, Negative-QTOF	splash10-0ab9-7521190000-ec9a84f49e6d5332d3c1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 10V, Positive-QTOF	splash10-0079-1690041030-6b4fce8956a422a6e157	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 20V, Positive-QTOF	splash10-0cfr-1790052130-12a979088472a06db345	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 40V, Positive-QTOF	splash10-05i3-8921110060-88d6612acbdbabe792bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 10V, Negative-QTOF	splash10-0g34-8590074170-fb8c6ce67b49a04c1756	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 20V, Negative-QTOF	splash10-00bc-9470050010-50916cbbce78d0e79c2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a-Hydrox-ypaclitaxel 40V, Negative-QTOF	splash10-004i-9210200000-361aa93b5018e42fbd1d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35031789

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49849395

PDB ID

Not Available

ChEBI ID

Not Available

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6a-Hydrox-ypaclitaxel (HMDB0060794)

MOL for HMDB0060794 (6a-Hydrox-ypaclitaxel)

3D MOL for HMDB0060794 (6a-Hydrox-ypaclitaxel)

3D SDF for HMDB0060794 (6a-Hydrox-ypaclitaxel)

3D-SDF for HMDB0060794 (6a-Hydrox-ypaclitaxel)

PDB for HMDB0060794 (6a-Hydrox-ypaclitaxel)

3D PDB for HMDB0060794 (6a-Hydrox-ypaclitaxel)

SMILES for HMDB0060794 (6a-Hydrox-ypaclitaxel)

INCHI for HMDB0060794 (6a-Hydrox-ypaclitaxel)

Structure for HMDB0060794 (6a-Hydrox-ypaclitaxel)

3D Structure for HMDB0060794 (6a-Hydrox-ypaclitaxel)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra