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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:05:53 UTC

Update Date

2021-09-26 22:56:33 UTC

HMDB ID

HMDB0247082

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6alpha-Hydroxypaclitaxel

Description

6alpha-Hydroxypaclitaxel, also known as 6-hydroxytaxol, 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. Based on a literature review a significant number of articles have been published on 6alpha-Hydroxypaclitaxel. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6alpha-hydroxypaclitaxel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6alpha-Hydroxypaclitaxel is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112102062D          

 63 69  0  0  0  0            999 V2000
    8.8501    2.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1400    1.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    3.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7586    2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4749    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3803   -2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1400   -1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    0.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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M  END

HMDB0247082
     RDKit          3D
6alpha-Hydroxypaclitaxel
114120  0  0  0  0  0  0  0  0999 V2000
   -1.8333   -3.9351   -4.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -3.3421   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -4.0514   -2.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.0817   -3.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -1.5032   -1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -1.4789   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -1.9122   -1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -1.0556    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515   -0.7797    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -2.3142    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -3.3190    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -2.0339    2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -3.2403    3.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -1.0693    3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -1.6704    3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -0.5577    2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    0.0469    2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    1.2794    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.7312    3.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    3.0370    4.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.0226    3.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    0.0567    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8706    3.0589   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8453    4.4522   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5579    2.2310   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.8549   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    3.2138   -1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.8001   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    1.0415   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    0.7167   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9649   -0.6652   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63114  1  0
M  END

  Mrv1652309112102062D          

 63 69  0  0  0  0            999 V2000
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 30 35  1  0  0  0  0
 19 36  1  0  0  0  0
 10 37  1  0  0  0  0
  9 38  1  0  0  0  0
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 61 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247082

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C(O)C(NC(=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)

> <INCHI_KEY>
NDCWHEDPSFRTDA-UHFFFAOYSA-N

> <FORMULA>
C47H51NO15

> <MOLECULAR_WEIGHT>
869.917

> <EXACT_MASS>
869.325869946

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
87.5206614986428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12-bis(acetyloxy)-1,8,9-trihydroxy-15-{[2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.848545338999998

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.913295424660518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.861987820737973

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1767968379611808

> <JCHEM_POLAR_SURFACE_AREA>
241.51999999999995

> <JCHEM_REFRACTIVITY>
219.39160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12-bis(acetyloxy)-1,8,9-trihydroxy-15-{[2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247082
     RDKit          3D
6alpha-Hydroxypaclitaxel
114120  0  0  0  0  0  0  0  0999 V2000
   -1.8333   -3.9351   -4.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -3.3421   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -4.0514   -2.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.0817   -3.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -1.5032   -1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -1.4789   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -1.9122   -1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -1.0556    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515   -0.7797    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -2.3142    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -3.3190    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -2.0339    2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -3.2403    3.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -1.0693    3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -1.6704    3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -0.5577    2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    0.0469    2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    1.2794    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.7312    3.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    3.0370    4.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.0226    3.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    0.0567    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    1.3984    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    1.7145   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    2.7912    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    3.6066    1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706    3.0589   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    4.1587    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8453    4.4522   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187    3.6210   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5579    2.2310   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0968   -0.5869    1.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0661   -2.9959    3.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0458   -3.2600    4.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4051   -1.7323    2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -3.6480    3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3298    3.5848    3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    2.8281    5.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    3.5690    3.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.2647    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    2.1639    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0296    4.8275    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3621    5.3324    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5423    3.8729   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4194    1.8398   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0724    1.3572   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3774    2.8302   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    1.3920    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    1.6997   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1083    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    2.8188    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -1.1496    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094    0.0489    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -3.6564    3.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912   -4.1468    5.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8762   -2.6412    5.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417   -0.6309    4.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2873   -0.1524    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -1.9871   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017   -2.2352   -3.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -0.8888   -4.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8603    0.6456   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750    0.8641   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -1.6280   -3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -2.1063   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.8992   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    3.0031   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    2.5277   -4.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    1.4944   -3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    2.0208   -3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    0.3394   -3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    0.7776   -2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      16.520   4.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.195   3.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.798   4.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.749   5.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.169   5.919   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.820   7.419   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.916   4.988   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.743   3.458   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.787   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.402   1.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.016   3.205   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.491   3.419   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.065   4.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.859   1.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.284   1.899   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.619   1.131   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.952   1.903   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.950   3.443   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.287   1.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.619   1.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.617   3.447   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.282   4.215   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.280   5.755   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.612   6.527   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.947   5.759   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.949   4.219   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      21.954   1.139   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      23.287   1.911   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.284   3.451   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.621   1.143   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.954   1.915   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.289   1.147   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.291  -0.393   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.958  -1.165   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.624  -0.397   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.289  -0.405   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.907   0.485   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.022   0.881   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.797  -0.450   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.337  -0.444   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.033  -1.786   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.808  -3.117   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.043  -4.454   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.503  -4.460   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.728  -3.129   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.493  -1.793   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.331   2.843   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.416   1.604   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.177   2.520   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.093   3.758   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.266   5.288   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.678   5.903   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.851   7.434   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.028   6.204   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.291   1.638   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.727   0.205   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.687  -1.000   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.204  -0.024   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.914   6.528   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      13.527   6.957   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.764   8.295   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      11.224   8.304   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      13.541   9.625   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   60                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   52   59                                             
CONECT    8    7    9   47                                                  
CONECT    9    8   10   38                                                  
CONECT   10    9   11   14   37                                             
CONECT   11   10    3   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   36                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   20   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   19                                                            
CONECT   37   10                                                            
CONECT   38    9   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47    8   48   50   55                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   47   51                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51    7   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   47   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59    7                                                            
CONECT   60    4   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

COMPND    HMDB0247082
HETATM    1  C1  UNL     1      -1.833  -3.935  -4.940  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.451  -3.342  -3.631  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.748  -4.051  -2.863  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.819  -2.082  -3.224  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.464  -1.503  -1.982  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.735  -1.479  -1.149  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.695  -1.912  -1.764  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.082  -1.056   0.225  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.552  -0.780   0.235  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.849  -2.314   1.056  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.650  -3.319   0.498  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.365  -2.034   2.424  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.281  -3.240   3.158  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.408  -1.069   3.053  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.155  -1.670   3.142  1.00  0.00           O  
HETATM   16  C10 UNL     1      -0.578  -0.558   2.602  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.964   0.047   2.217  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.037   1.279   2.898  1.00  0.00           O  
HETATM   19  C12 UNL     1      -3.218   1.731   3.438  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.239   3.037   4.138  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.241   1.023   3.321  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.211   0.057   0.751  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.424   1.398   0.177  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.765   1.715  -0.189  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.485   2.791   0.239  1.00  0.00           C  
HETATM   26  O10 UNL     1      -3.942   3.607   1.021  1.00  0.00           O  
HETATM   27  C17 UNL     1      -5.871   3.059  -0.163  1.00  0.00           C  
HETATM   28  C18 UNL     1      -6.550   4.159   0.309  1.00  0.00           C  
HETATM   29  C19 UNL     1      -7.845   4.452  -0.030  1.00  0.00           C  
HETATM   30  C20 UNL     1      -8.519   3.621  -0.883  1.00  0.00           C  
HETATM   31  C21 UNL     1      -7.879   2.501  -1.386  1.00  0.00           C  
HETATM   32  C22 UNL     1      -6.558   2.231  -1.020  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.474   1.855  -0.920  1.00  0.00           C  
HETATM   34  O11 UNL     1      -1.805   3.214  -1.113  1.00  0.00           O  
HETATM   35  C24 UNL     1      -0.089   1.800  -0.409  1.00  0.00           C  
HETATM   36  C25 UNL     1       0.934   1.041  -1.249  1.00  0.00           C  
HETATM   37  O12 UNL     1       1.980   0.717  -0.330  1.00  0.00           O  
HETATM   38  C26 UNL     1       3.261   1.246  -0.406  1.00  0.00           C  
HETATM   39  O13 UNL     1       3.436   2.042  -1.371  1.00  0.00           O  
HETATM   40  C27 UNL     1       4.373   0.977   0.503  1.00  0.00           C  
HETATM   41  O14 UNL     1       5.397   1.898   0.261  1.00  0.00           O  
HETATM   42  C28 UNL     1       5.002  -0.392   0.272  1.00  0.00           C  
HETATM   43  N1  UNL     1       6.097  -0.587   1.225  1.00  0.00           N  
HETATM   44  C29 UNL     1       6.033  -1.642   2.139  1.00  0.00           C  
HETATM   45  O15 UNL     1       5.049  -2.417   2.150  1.00  0.00           O  
HETATM   46  C30 UNL     1       7.095  -1.875   3.101  1.00  0.00           C  
HETATM   47  C31 UNL     1       7.066  -2.996   3.941  1.00  0.00           C  
HETATM   48  C32 UNL     1       8.046  -3.260   4.866  1.00  0.00           C  
HETATM   49  C33 UNL     1       9.122  -2.402   4.999  1.00  0.00           C  
HETATM   50  C34 UNL     1       9.183  -1.289   4.189  1.00  0.00           C  
HETATM   51  C35 UNL     1       8.179  -1.038   3.256  1.00  0.00           C  
HETATM   52  C36 UNL     1       5.496  -0.532  -1.113  1.00  0.00           C  
HETATM   53  C37 UNL     1       4.881  -1.399  -1.987  1.00  0.00           C  
HETATM   54  C38 UNL     1       5.299  -1.554  -3.288  1.00  0.00           C  
HETATM   55  C39 UNL     1       6.368  -0.828  -3.755  1.00  0.00           C  
HETATM   56  C40 UNL     1       7.023   0.063  -2.906  1.00  0.00           C  
HETATM   57  C41 UNL     1       6.572   0.180  -1.631  1.00  0.00           C  
HETATM   58  C42 UNL     1       0.338  -0.120  -1.924  1.00  0.00           C  
HETATM   59  C43 UNL     1       1.118  -1.275  -2.402  1.00  0.00           C  
HETATM   60  C44 UNL     1      -0.986  -0.132  -2.083  1.00  0.00           C  
HETATM   61  C45 UNL     1      -1.625   1.223  -2.258  1.00  0.00           C  
HETATM   62  C46 UNL     1      -0.836   2.090  -3.232  1.00  0.00           C  
HETATM   63  C47 UNL     1      -2.959   1.077  -2.838  1.00  0.00           C  
HETATM   64  H1  UNL     1      -2.876  -3.687  -5.208  1.00  0.00           H  
HETATM   65  H2  UNL     1      -1.801  -5.060  -4.873  1.00  0.00           H  
HETATM   66  H3  UNL     1      -1.105  -3.680  -5.739  1.00  0.00           H  
HETATM   67  H4  UNL     1      -0.807  -2.195  -1.376  1.00  0.00           H  
HETATM   68  H5  UNL     1      -4.901   0.000   0.901  1.00  0.00           H  
HETATM   69  H6  UNL     1      -5.070  -1.729   0.569  1.00  0.00           H  
HETATM   70  H7  UNL     1      -4.965  -0.665  -0.815  1.00  0.00           H  
HETATM   71  H8  UNL     1      -1.805  -2.617   1.075  1.00  0.00           H  
HETATM   72  H9  UNL     1      -3.940  -3.890   1.238  1.00  0.00           H  
HETATM   73  H10 UNL     1      -4.405  -1.732   2.466  1.00  0.00           H  
HETATM   74  H11 UNL     1      -4.184  -3.648   3.273  1.00  0.00           H  
HETATM   75  H12 UNL     1      -2.746  -0.787   4.069  1.00  0.00           H  
HETATM   76  H13 UNL     1       0.035   0.070   3.240  1.00  0.00           H  
HETATM   77  H14 UNL     1      -0.001  -0.803   1.672  1.00  0.00           H  
HETATM   78  H15 UNL     1      -2.330   3.585   3.878  1.00  0.00           H  
HETATM   79  H16 UNL     1      -3.328   2.828   5.239  1.00  0.00           H  
HETATM   80  H17 UNL     1      -4.165   3.569   3.795  1.00  0.00           H  
HETATM   81  H18 UNL     1      -1.193  -0.265   0.337  1.00  0.00           H  
HETATM   82  H19 UNL     1      -2.187   2.164   0.953  1.00  0.00           H  
HETATM   83  H20 UNL     1      -6.030   4.828   0.986  1.00  0.00           H  
HETATM   84  H21 UNL     1      -8.362   5.332   0.359  1.00  0.00           H  
HETATM   85  H22 UNL     1      -9.542   3.873  -1.138  1.00  0.00           H  
HETATM   86  H23 UNL     1      -8.419   1.840  -2.067  1.00  0.00           H  
HETATM   87  H24 UNL     1      -6.072   1.357  -1.420  1.00  0.00           H  
HETATM   88  H25 UNL     1      -1.185   3.814  -0.638  1.00  0.00           H  
HETATM   89  H26 UNL     1       0.377   2.830  -0.300  1.00  0.00           H  
HETATM   90  H27 UNL     1      -0.025   1.392   0.615  1.00  0.00           H  
HETATM   91  H28 UNL     1       1.409   1.700  -1.989  1.00  0.00           H  
HETATM   92  H29 UNL     1       4.086   1.108   1.566  1.00  0.00           H  
HETATM   93  H30 UNL     1       5.089   2.819   0.386  1.00  0.00           H  
HETATM   94  H31 UNL     1       4.248  -1.150   0.467  1.00  0.00           H  
HETATM   95  H32 UNL     1       6.909   0.049   1.221  1.00  0.00           H  
HETATM   96  H33 UNL     1       6.219  -3.656   3.824  1.00  0.00           H  
HETATM   97  H34 UNL     1       7.991  -4.147   5.507  1.00  0.00           H  
HETATM   98  H35 UNL     1       9.876  -2.641   5.739  1.00  0.00           H  
HETATM   99  H36 UNL     1      10.042  -0.631   4.315  1.00  0.00           H  
HETATM  100  H37 UNL     1       8.287  -0.152   2.656  1.00  0.00           H  
HETATM  101  H38 UNL     1       4.031  -1.987  -1.620  1.00  0.00           H  
HETATM  102  H39 UNL     1       4.802  -2.235  -3.947  1.00  0.00           H  
HETATM  103  H40 UNL     1       6.761  -0.889  -4.764  1.00  0.00           H  
HETATM  104  H41 UNL     1       7.860   0.646  -3.234  1.00  0.00           H  
HETATM  105  H42 UNL     1       7.075   0.864  -0.976  1.00  0.00           H  
HETATM  106  H43 UNL     1       0.800  -1.628  -3.408  1.00  0.00           H  
HETATM  107  H44 UNL     1       1.205  -2.106  -1.672  1.00  0.00           H  
HETATM  108  H45 UNL     1       2.150  -0.899  -2.563  1.00  0.00           H  
HETATM  109  H46 UNL     1      -0.417   3.003  -2.761  1.00  0.00           H  
HETATM  110  H47 UNL     1      -1.496   2.528  -4.043  1.00  0.00           H  
HETATM  111  H48 UNL     1      -0.102   1.494  -3.815  1.00  0.00           H  
HETATM  112  H49 UNL     1      -3.276   2.021  -3.385  1.00  0.00           H  
HETATM  113  H50 UNL     1      -2.874   0.339  -3.698  1.00  0.00           H  
HETATM  114  H51 UNL     1      -3.804   0.778  -2.264  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   95
CONECT   44   45   45   46
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

HMDB0247082
     RDKit          3D
6alpha-Hydroxypaclitaxel
114120  0  0  0  0  0  0  0  0999 V2000
   -1.8333   -3.9351   -4.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -3.3421   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -4.0514   -2.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -2.0817   -3.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -1.5032   -1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -1.4789   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -1.9122   -1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -1.0556    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515   -0.7797    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -2.3142    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -3.3190    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -2.0339    2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806   -3.2403    3.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -1.0693    3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -1.6704    3.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -0.5577    2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    0.0469    2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    1.2794    2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    1.7312    3.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2390    3.0370    4.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.0226    3.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    0.0567    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    1.3984    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652    1.7145   -0.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    2.7912    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416    3.6066    1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8706    3.0589   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    4.1587    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8453    4.4522   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187    3.6210   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8787    2.5011   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5579    2.2310   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.8549   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    3.2138   -1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.8001   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    1.0415   -1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    0.7167   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    1.2465   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    2.0423   -1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.9766    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3973    1.8982    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0018   -0.3921    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968   -0.5869    1.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328   -1.6420    2.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -2.4171    2.1498 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0955   -1.8751    3.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661   -2.9959    3.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0458   -3.2600    4.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219   -2.4017    4.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832   -1.2890    4.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793   -1.0382    3.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964   -0.5315   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -1.3993   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990   -1.5544   -3.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   -0.8276   -3.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    0.0634   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    0.1798   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -0.1201   -1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -1.2747   -2.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -0.1321   -2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    1.2227   -2.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    2.0898   -3.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    1.0769   -2.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -3.6866   -5.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -5.0599   -4.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055   -3.6800   -5.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8075   -2.1946   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3774    2.8302   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    1.3920    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    1.6997   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    1.1083    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894    2.8188    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -1.1496    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9094    0.0489    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185   -3.6564    3.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9912   -4.1468    5.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8762   -2.6412    5.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417   -0.6309    4.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2873   -0.1524    2.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -1.9871   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017   -2.2352   -3.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -0.8888   -4.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8603    0.6456   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0750    0.8641   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -1.6280   -3.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -2.1063   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.8992   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    3.0031   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    2.5277   -4.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    1.4944   -3.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763    2.0208   -3.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    0.3394   -3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    0.7776   -2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6a-Hydroxypaclitaxel	Generator
6Α-hydroxypaclitaxel	Generator
6-Hydroxytaxol	HMDB
6alpha-Hydroxytaxol	HMDB
6-Hydroxypaclitaxel	HMDB
6-Hydroxy-taxol	HMDB

Chemical Formula

C₄₇H₅₁NO₁₅

Average Molecular Weight

869.917

Monoisotopic Molecular Weight

869.325869946

IUPAC Name

4,12-bis(acetyloxy)-1,8,9-trihydroxy-15-{[2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Traditional Name

4,12-bis(acetyloxy)-1,8,9-trihydroxy-15-{[2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C(O)C(NC(=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)

InChI Key

NDCWHEDPSFRTDA-UHFFFAOYSA-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
N-benzylbenzamide
Tetracarboxylic acid or derivatives
Beta amino acid or derivatives
Benzoate ester
Benzamide
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Ketone
Secondary alcohol
Oxetane
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	2.88	ALOGPS
logP	2.85	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	241.52 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	219.39 m³·mol⁻¹	ChemAxon
Polarizability	87.52 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+H]+	269.883	30932474
DeepCCS	[M-H]-	267.487	30932474
DeepCCS	[M-2H]-	301.043	30932474
DeepCCS	[M+Na]+	275.787	30932474
AllCCS	[M+H]+	283.3	32859911
AllCCS	[M+H-H2O]+	283.4	32859911
AllCCS	[M+NH4]+	283.2	32859911
AllCCS	[M+Na]+	283.2	32859911
AllCCS	[M-H]-	257.1	32859911
AllCCS	[M+Na-2H]-	261.9	32859911
AllCCS	[M+HCOO]-	267.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6alpha-Hydroxypaclitaxel	CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C(O)C(NC(=O)C1=CC=CC=C1)C1=CC=CC=C1	6172.0	Standard polar	33892256
6alpha-Hydroxypaclitaxel	CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C(O)C(NC(=O)C1=CC=CC=C1)C1=CC=CC=C1	5081.5	Standard non polar	33892256
6alpha-Hydroxypaclitaxel	CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C(O)C(NC(=O)C1=CC=CC=C1)C1=CC=CC=C1	6067.7	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 - 6alpha-Hydroxypaclitaxel 10V, Positive-QTOF	splash10-000i-0390030030-a0b0cef08571f9a147e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxypaclitaxel 20V, Positive-QTOF	splash10-0cg0-1590041130-2a63b1466200fe4865fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxypaclitaxel 40V, Positive-QTOF	splash10-05i3-6911010060-77f58600eb7f25115077	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxypaclitaxel 10V, Negative-QTOF	splash10-06gi-5490041180-4999fd7036da6f7c6542	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxypaclitaxel 20V, Negative-QTOF	splash10-072c-7490050010-d192cb24834f22e8a55c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6alpha-Hydroxypaclitaxel 40V, Negative-QTOF	splash10-004i-9200200000-9e8592925f3ad7ac5dd9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

26457994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49849394

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6alpha-Hydroxypaclitaxel (HMDB0247082)

MOL for HMDB0247082 (6alpha-Hydroxypaclitaxel)

3D MOL for HMDB0247082 (6alpha-Hydroxypaclitaxel)

3D SDF for HMDB0247082 (6alpha-Hydroxypaclitaxel)

3D-SDF for HMDB0247082 (6alpha-Hydroxypaclitaxel)

PDB for HMDB0247082 (6alpha-Hydroxypaclitaxel)

3D PDB for HMDB0247082 (6alpha-Hydroxypaclitaxel)

SMILES for HMDB0247082 (6alpha-Hydroxypaclitaxel)

INCHI for HMDB0247082 (6alpha-Hydroxypaclitaxel)

Structure for HMDB0247082 (6alpha-Hydroxypaclitaxel)

3D Structure for HMDB0247082 (6alpha-Hydroxypaclitaxel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra