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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:00:02 UTC

Update Date

2021-09-14 15:46:11 UTC

HMDB ID

HMDB0060795

Secondary Accession Numbers

HMDB60795

Metabolite Identification

Common Name

6a, 3'-p-Dihydroxypaclitaxel

Description

6a, 3'-p-Dihydroxypaclitaxel 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          

 64 70  0  0  0  0            999 V2000
    2.3240    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9262   -1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9711    0.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6993   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -2.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -2.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -3.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -4.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5293   -3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7497   -3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -4.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3256   -5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -4.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
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 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
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  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 24 36  1  0  0  0  0
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 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 58 64  1  0  0  0  0
M  END

HMDB0060795
     RDKit          3D
6a, 3'-p-Dihydroxypaclitaxel
111117  0  0  0  0  0  0  0  0999 V2000
   -2.9811   -6.7876   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -5.5520   -1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -5.5921   -2.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -4.3737   -1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -3.1562   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -2.1700   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -2.1693   -3.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.2069   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -1.9238   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.0117   -2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    0.3255   -2.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    1.1659   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    2.2978   -1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.0300   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658    1.8403    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    0.8093    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.1491    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -1.0994    1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -1.0226    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5975   -2.2483    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895    0.0657    2.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.8895    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.4196    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.8932    0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.8860    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    1.6571   -0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    3.2086    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    3.5656    1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    4.8191    2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    5.8025    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    5.4786    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783    4.2228    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -1.2481    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.0824    2.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.8269    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.4661   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.5420   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -0.6054   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5866    0.5016   -2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    1.5981   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    0.7288   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3471    3.1663   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879    4.2250   -2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4836    5.2358   -3.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    2.8281   -3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0550   -2.2088   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.3192   -2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.7377   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -2.7174    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -3.2090    1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -3.5061    1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2243   -2.7296   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -1.1503   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -0.3597   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6927   -1.2562    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 07041311592D          

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M  END
> <DATABASE_ID>
HMDB0060795

> <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(O)O)OC(=O)C(O)C(NC(=O)C1=CC=CC=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H47NO18/c1-21-28(62-41(56)31(50)30(24-15-17-27(49)18-16-24)46-39(54)25-11-7-5-8-12-25)19-44(57)38(63-40(55)26-13-9-6-10-14-26)34-42(4,36(53)33(61-22(2)47)29(21)45(44,58)59)35(52)32(51)37-43(34,20-60-37)64-23(3)48/h5-18,28,30-35,37-38,49-52,57-59H,19-20H2,1-4H3,(H,46,54)

> <INCHI_KEY>
VCMRTKHRFJRAJE-UHFFFAOYSA-N

> <FORMULA>
C45H47NO18

> <MOLECULAR_WEIGHT>
889.8506

> <EXACT_MASS>
889.279313705

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
86.0535897818142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12-bis(acetyloxy)-1,8,9,17,17-pentahydroxy-15-{[2-hydroxy-3-(4-hydroxyphenyl)-3-(phenylformamido)propanoyl]oxy}-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.6933261523333325

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.452032312149214

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.28485203619421

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6317325854019424

> <JCHEM_POLAR_SURFACE_AREA>
302.21

> <JCHEM_REFRACTIVITY>
215.1776

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12-bis(acetyloxy)-1,8,9,17,17-pentahydroxy-15-{[2-hydroxy-3-(4-hydroxyphenyl)-3-(phenylformamido)propanoyl]oxy}-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060795
     RDKit          3D
6a, 3'-p-Dihydroxypaclitaxel
111117  0  0  0  0  0  0  0  0999 V2000
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   -3.1365   -2.1693   -3.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.2069   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7895    0.3255   -2.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6802   -0.5420   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -0.6054   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -1.6162   -0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7529    1.5981   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5277   -0.7043    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3283   -7.6647   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0982   -6.8253   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -3.4611   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -2.4250   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243   -2.7296   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -1.1503   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -0.3597   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.5518   -3.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5297    1.4540   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218    2.8859   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    1.2945    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493    1.0326    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    0.7490    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6595   -2.4985    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221   -3.0938    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6163   -2.0867    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -1.9345    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -0.4585   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    2.8176    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    5.0381    3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    6.7884    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0795    4.0025   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -1.2562    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4324    0.2506    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.2255    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    0.1151   -3.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    1.4186   -2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -0.1350   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    1.6227    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7505   -0.8380    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296   -0.7113    4.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    0.3888    5.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    1.4016    4.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    1.3142    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    3.2865   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    5.2281   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572    5.5212   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081    2.7737   -4.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    0.7624   -3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.8288   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -3.3409   -2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -1.7155   -2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.0101    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -3.5710    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       4.338   3.143   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.683   1.642   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.155   1.190   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.556   0.592   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.901  -0.908   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.749  -1.546   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.081  -1.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.611   0.279   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.213  -2.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.729  -2.965   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.073  -2.434   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.139  -3.973   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.640  -2.902   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.557  -4.439   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.184  -5.136   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.893  -4.296   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.101  -6.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.391  -7.515   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.308  -9.053   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.935  -9.750   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.645  -8.909   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.727  -7.371   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.261  -2.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.061  -3.919   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.096  -5.459   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.635  -5.424   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.600  -3.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.340  -2.533   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.879  -2.498   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.540  -1.217   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.279   0.133   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.000  -1.252   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.125   0.283   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.671  -1.004   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.854   0.525   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.583  -4.351   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.218  -5.847   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.331  -6.911   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.740  -6.280   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.095  -0.200   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.413   1.307   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.259   1.093   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.305  -2.397   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.843  -3.840   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.862  -5.027   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.361  -4.096   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.342  -2.909   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.899  -5.539   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -5.418  -5.795   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -5.955  -7.238   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.974  -8.425   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.474  -7.494   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.011  -8.938   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.530  -9.194   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.511  -8.007   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.973  -6.563   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.455  -6.307   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.918  -6.726   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.399  -6.470   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.418  -7.657   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.956  -9.100   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.025 -10.287   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.474  -9.356   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.455  -8.169   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   40                                             
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   13   24   32                                                  
CONECT   24   23   25   27   36                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   24   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33   34                                             
CONECT   33   32                                                            
CONECT   34   32    5   35                                                  
CONECT   35   34                                                            
CONECT   36   24   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   11    6   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    9   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   58                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   48   59   64                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   58                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

COMPND    HMDB0060795
HETATM    1  C1  UNL     1      -2.981  -6.788  -1.430  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.305  -5.552  -1.908  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.579  -5.592  -2.926  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.508  -4.374  -1.191  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.864  -3.156  -1.636  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.925  -2.170  -1.940  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.136  -2.169  -3.157  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.797  -1.207  -1.279  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.178  -1.924  -1.275  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.013   0.012  -2.133  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.790   0.326  -2.725  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.635   1.166  -1.453  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.801   2.298  -1.679  1.00  0.00           O  
HETATM   14  C9  UNL     1      -5.047   1.030  -0.056  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.366   1.840   0.886  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.351   0.809   1.827  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.595  -0.149   0.742  1.00  0.00           C  
HETATM   18  O7  UNL     1      -5.582  -1.099   1.042  1.00  0.00           O  
HETATM   19  C12 UNL     1      -6.744  -1.023   1.692  1.00  0.00           C  
HETATM   20  C13 UNL     1      -7.598  -2.248   1.865  1.00  0.00           C  
HETATM   21  O8  UNL     1      -7.089   0.066   2.138  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.420  -0.890   0.153  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.060  -0.420   0.400  1.00  0.00           C  
HETATM   24  O9  UNL     1      -1.859   0.893   0.816  1.00  0.00           O  
HETATM   25  C16 UNL     1      -1.201   1.886   0.180  1.00  0.00           C  
HETATM   26  O10 UNL     1      -0.681   1.657  -0.933  1.00  0.00           O  
HETATM   27  C17 UNL     1      -1.085   3.209   0.756  1.00  0.00           C  
HETATM   28  C18 UNL     1      -1.642   3.566   1.960  1.00  0.00           C  
HETATM   29  C19 UNL     1      -1.542   4.819   2.522  1.00  0.00           C  
HETATM   30  C20 UNL     1      -0.850   5.803   1.864  1.00  0.00           C  
HETATM   31  C21 UNL     1      -0.275   5.479   0.646  1.00  0.00           C  
HETATM   32  C22 UNL     1      -0.378   4.223   0.091  1.00  0.00           C  
HETATM   33  C23 UNL     1      -1.174  -1.248   1.301  1.00  0.00           C  
HETATM   34  O11 UNL     1      -1.488  -1.082   2.621  1.00  0.00           O  
HETATM   35  C24 UNL     1       0.278  -0.827   1.107  1.00  0.00           C  
HETATM   36  C25 UNL     1       0.979  -1.466  -0.037  1.00  0.00           C  
HETATM   37  O12 UNL     1       1.680  -0.542  -0.835  1.00  0.00           O  
HETATM   38  C26 UNL     1       2.978  -0.605  -1.255  1.00  0.00           C  
HETATM   39  O13 UNL     1       3.640  -1.616  -0.913  1.00  0.00           O  
HETATM   40  C27 UNL     1       3.587   0.502  -2.100  1.00  0.00           C  
HETATM   41  O14 UNL     1       2.753   1.598  -1.898  1.00  0.00           O  
HETATM   42  C28 UNL     1       4.952   0.729  -1.613  1.00  0.00           C  
HETATM   43  N1  UNL     1       4.938   0.918  -0.156  1.00  0.00           N  
HETATM   44  C29 UNL     1       5.777   0.151   0.681  1.00  0.00           C  
HETATM   45  O15 UNL     1       6.528  -0.704   0.088  1.00  0.00           O  
HETATM   46  C30 UNL     1       5.883   0.227   2.116  1.00  0.00           C  
HETATM   47  C31 UNL     1       6.966  -0.334   2.760  1.00  0.00           C  
HETATM   48  C32 UNL     1       7.075  -0.269   4.106  1.00  0.00           C  
HETATM   49  C33 UNL     1       6.132   0.350   4.915  1.00  0.00           C  
HETATM   50  C34 UNL     1       5.049   0.908   4.232  1.00  0.00           C  
HETATM   51  C35 UNL     1       4.921   0.852   2.872  1.00  0.00           C  
HETATM   52  C36 UNL     1       5.632   1.900  -2.231  1.00  0.00           C  
HETATM   53  C37 UNL     1       5.347   3.166  -1.710  1.00  0.00           C  
HETATM   54  C38 UNL     1       5.988   4.225  -2.307  1.00  0.00           C  
HETATM   55  C39 UNL     1       6.868   4.108  -3.359  1.00  0.00           C  
HETATM   56  O16 UNL     1       7.484   5.236  -3.916  1.00  0.00           O  
HETATM   57  C40 UNL     1       7.113   2.828  -3.836  1.00  0.00           C  
HETATM   58  C41 UNL     1       6.485   1.746  -3.256  1.00  0.00           C  
HETATM   59  C42 UNL     1       0.055  -2.209  -0.995  1.00  0.00           C  
HETATM   60  C43 UNL     1       0.383  -2.319  -2.429  1.00  0.00           C  
HETATM   61  C44 UNL     1      -1.041  -2.738  -0.499  1.00  0.00           C  
HETATM   62  C45 UNL     1      -1.157  -2.717   0.989  1.00  0.00           C  
HETATM   63  O17 UNL     1       0.049  -3.209   1.488  1.00  0.00           O  
HETATM   64  O18 UNL     1      -2.107  -3.506   1.536  1.00  0.00           O  
HETATM   65  H1  UNL     1      -2.328  -7.665  -1.724  1.00  0.00           H  
HETATM   66  H2  UNL     1      -3.944  -6.892  -1.978  1.00  0.00           H  
HETATM   67  H3  UNL     1      -3.098  -6.825  -0.343  1.00  0.00           H  
HETATM   68  H4  UNL     1      -1.301  -3.461  -2.537  1.00  0.00           H  
HETATM   69  H5  UNL     1      -5.280  -2.425  -2.288  1.00  0.00           H  
HETATM   70  H6  UNL     1      -5.224  -2.730  -0.553  1.00  0.00           H  
HETATM   71  H7  UNL     1      -5.940  -1.150  -1.246  1.00  0.00           H  
HETATM   72  H8  UNL     1      -4.625  -0.360  -3.014  1.00  0.00           H  
HETATM   73  H9  UNL     1      -2.859   0.552  -3.666  1.00  0.00           H  
HETATM   74  H10 UNL     1      -5.530   1.454  -2.102  1.00  0.00           H  
HETATM   75  H11 UNL     1      -3.922   2.886  -0.872  1.00  0.00           H  
HETATM   76  H12 UNL     1      -6.138   1.295   0.081  1.00  0.00           H  
HETATM   77  H13 UNL     1      -5.149   1.033   2.565  1.00  0.00           H  
HETATM   78  H14 UNL     1      -3.438   0.749   2.448  1.00  0.00           H  
HETATM   79  H15 UNL     1      -7.659  -2.499   2.945  1.00  0.00           H  
HETATM   80  H16 UNL     1      -7.122  -3.094   1.321  1.00  0.00           H  
HETATM   81  H17 UNL     1      -8.616  -2.087   1.419  1.00  0.00           H  
HETATM   82  H18 UNL     1      -3.453  -1.934   0.606  1.00  0.00           H  
HETATM   83  H19 UNL     1      -1.541  -0.458  -0.615  1.00  0.00           H  
HETATM   84  H20 UNL     1      -2.194   2.818   2.505  1.00  0.00           H  
HETATM   85  H21 UNL     1      -2.015   5.038   3.492  1.00  0.00           H  
HETATM   86  H22 UNL     1      -0.766   6.788   2.295  1.00  0.00           H  
HETATM   87  H23 UNL     1       0.263   6.286   0.164  1.00  0.00           H  
HETATM   88  H24 UNL     1       0.079   4.003  -0.856  1.00  0.00           H  
HETATM   89  H25 UNL     1      -0.693  -1.256   3.214  1.00  0.00           H  
HETATM   90  H26 UNL     1       0.870  -1.145   2.034  1.00  0.00           H  
HETATM   91  H27 UNL     1       0.432   0.251   1.070  1.00  0.00           H  
HETATM   92  H28 UNL     1       1.759  -2.226   0.276  1.00  0.00           H  
HETATM   93  H29 UNL     1       3.516   0.115  -3.142  1.00  0.00           H  
HETATM   94  H30 UNL     1       1.880   1.419  -2.357  1.00  0.00           H  
HETATM   95  H31 UNL     1       5.637  -0.135  -1.796  1.00  0.00           H  
HETATM   96  H32 UNL     1       4.302   1.623   0.261  1.00  0.00           H  
HETATM   97  H33 UNL     1       7.751  -0.838   2.200  1.00  0.00           H  
HETATM   98  H34 UNL     1       7.930  -0.711   4.642  1.00  0.00           H  
HETATM   99  H35 UNL     1       6.244   0.389   5.988  1.00  0.00           H  
HETATM  100  H36 UNL     1       4.283   1.402   4.828  1.00  0.00           H  
HETATM  101  H37 UNL     1       4.037   1.314   2.374  1.00  0.00           H  
HETATM  102  H38 UNL     1       4.647   3.287  -0.868  1.00  0.00           H  
HETATM  103  H39 UNL     1       5.788   5.228  -1.922  1.00  0.00           H  
HETATM  104  H40 UNL     1       8.357   5.521  -3.527  1.00  0.00           H  
HETATM  105  H41 UNL     1       7.808   2.774  -4.663  1.00  0.00           H  
HETATM  106  H42 UNL     1       6.739   0.762  -3.698  1.00  0.00           H  
HETATM  107  H43 UNL     1      -0.351  -1.829  -3.104  1.00  0.00           H  
HETATM  108  H44 UNL     1       0.685  -3.341  -2.754  1.00  0.00           H  
HETATM  109  H45 UNL     1       1.326  -1.716  -2.627  1.00  0.00           H  
HETATM  110  H46 UNL     1       0.120  -3.010   2.454  1.00  0.00           H  
HETATM  111  H47 UNL     1      -1.939  -3.571   2.512  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   61   68
CONECT    6    7    7    8
CONECT    8    9   10   22
CONECT    9   69   70   71
CONECT   10   11   12   72
CONECT   11   73
CONECT   12   13   14   74
CONECT   13   75
CONECT   14   15   17   76
CONECT   15   16
CONECT   16   17   77   78
CONECT   17   18   22
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   79   80   81
CONECT   22   23   82
CONECT   23   24   33   83
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28   32
CONECT   28   29   84
CONECT   29   30   30   85
CONECT   30   31   86
CONECT   31   32   32   87
CONECT   32   88
CONECT   33   34   35   62
CONECT   34   89
CONECT   35   36   90   91
CONECT   36   37   59   92
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   42   93
CONECT   41   94
CONECT   42   43   52   95
CONECT   43   44   96
CONECT   44   45   45   46
CONECT   46   47   47   51
CONECT   47   48   97
CONECT   48   49   49   98
CONECT   49   50   99
CONECT   50   51   51  100
CONECT   51  101
CONECT   52   53   53   58
CONECT   53   54  102
CONECT   54   55   55  103
CONECT   55   56   57
CONECT   56  104
CONECT   57   58   58  105
CONECT   58  106
CONECT   59   60   61   61
CONECT   60  107  108  109
CONECT   61   62
CONECT   62   63   64
CONECT   63  110
CONECT   64  111
END

HMDB0060795
     RDKit          3D
6a, 3'-p-Dihydroxypaclitaxel
111117  0  0  0  0  0  0  0  0999 V2000
   -2.9811   -6.7876   -1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -5.5520   -1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -5.5921   -2.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -4.3737   -1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -3.1562   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -2.1700   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -2.1693   -3.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969   -1.2069   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -1.9238   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.0117   -2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    0.3255   -2.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    1.1659   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    2.2978   -1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0473    1.0300   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3658    1.8403    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    0.8093    1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.1491    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -1.0994    1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442   -1.0226    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5975   -2.2483    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0895    0.0657    2.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.8895    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.4196    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    0.8932    0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.8860    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    1.6571   -0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    3.2086    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421    3.5656    1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    4.8191    2.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    5.8025    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754    5.4786    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783    4.2228    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -1.2481    1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -1.0824    2.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.8269    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.4661   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.5420   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -0.6054   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -1.6162   -0.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.5016   -2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    1.5981   -1.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    0.7288   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375    0.9180   -0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    0.1508    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5277   -0.7043    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    0.2275    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657   -0.3339    2.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0748   -0.2686    4.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    0.3502    4.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    0.9077    4.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    0.8523    2.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    1.9000   -2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    3.1663   -1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879    4.2250   -2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    4.1084   -3.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4836    5.2358   -3.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133    2.8281   -3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848    1.7464   -3.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -2.2088   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.3192   -2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.7377   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -2.7174    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -3.2090    1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -3.5061    1.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -7.6647   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -6.8921   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -6.8253   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -3.4611   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798   -2.4250   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243   -2.7296   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399   -1.1503   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255   -0.3597   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7592   -2.2255    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6369   -0.1350   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3023    1.6227    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7505   -0.8380    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296   -0.7113    4.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    0.3888    5.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    1.4016    4.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    1.3142    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    3.2865   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    5.2281   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572    5.5212   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081    2.7737   -4.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392    0.7624   -3.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -1.8288   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -3.3409   -2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -1.7155   -2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.0101    2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -3.5710    2.5120 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

Not Available

Chemical Formula

C₄₅H₄₇NO₁₈

Average Molecular Weight

889.8506

Monoisotopic Molecular Weight

889.279313705

IUPAC Name

4,12-bis(acetyloxy)-1,8,9,17,17-pentahydroxy-15-{[2-hydroxy-3-(4-hydroxyphenyl)-3-(phenylformamido)propanoyl]oxy}-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

Traditional Name

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(O)O)OC(=O)C(O)C(NC(=O)C1=CC=CC=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C45H47NO18/c1-21-28(62-41(56)31(50)30(24-15-17-27(49)18-16-24)46-39(54)25-11-7-5-8-12-25)19-44(57)38(63-40(55)26-13-9-6-10-14-26)34-42(4,36(53)33(61-22(2)47)29(21)45(44,58)59)35(52)32(51)37-43(34,20-60-37)64-23(3)48/h5-18,28,30-35,37-38,49-52,57-59H,19-20H2,1-4H3,(H,46,54)

InChI Key

VCMRTKHRFJRAJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylbenzamides. N-benzylbenzamides are compounds containing a benzamide moiety that is N-linked to a benzyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

N-benzylbenzamides

Alternative Parents

Substituents

N-benzylbenzamide
Tetracarboxylic acid or derivatives
Beta amino acid or derivatives
Benzoate ester
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Alpha-acyloxy ketone
Monosaccharide
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxamide group
Carboxylic acid ester
Ketone
Oxetane
Secondary alcohol
Secondary carboxylic acid amide
Polyol
Organoheterocyclic compound
Carbonyl hydrate
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organopnictogen compound
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060795)
Liver (HMDB: HMDB0060795)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060795)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060795)

Cellular substructure

Cytoplasm (HMDB: HMDB0060795)

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	0.12 g/L	ALOGPS
logP	1.56	ALOGPS
logP	0.69	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	5.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	302.21 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	215.18 m³·mol⁻¹	ChemAxon
Polarizability	86.05 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]+	270.395	30932474
DeepCCS	[M-H]-	268.208	30932474
DeepCCS	[M-2H]-	301.856	30932474
DeepCCS	[M+Na]+	276.308	30932474
AllCCS	[M+H]+	277.6	32859911
AllCCS	[M+H-H2O]+	277.8	32859911
AllCCS	[M+NH4]+	277.3	32859911
AllCCS	[M+Na]+	277.2	32859911
AllCCS	[M-H]-	256.0	32859911
AllCCS	[M+Na-2H]-	260.7	32859911
AllCCS	[M+HCOO]-	265.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6a, 3'-p-Dihydroxypaclitaxel	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(O)O)OC(=O)C(O)C(NC(=O)C1=CC=CC=C1)C1=CC=C(O)C=C1	6172.4	Standard polar	33892256
6a, 3'-p-Dihydroxypaclitaxel	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(O)O)OC(=O)C(O)C(NC(=O)C1=CC=CC=C1)C1=CC=C(O)C=C1	5214.8	Standard non polar	33892256
6a, 3'-p-Dihydroxypaclitaxel	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(O)O)OC(=O)C(O)C(NC(=O)C1=CC=CC=C1)C1=CC=C(O)C=C1	6729.4	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, 3'-p-Dihydroxypaclitaxel 10V, Positive-QTOF	splash10-05e9-0370021190-53d12d582b4254d1898e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a, 3'-p-Dihydroxypaclitaxel 20V, Positive-QTOF	splash10-0a4i-0950071160-f65dab055eb2eeb29683	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a, 3'-p-Dihydroxypaclitaxel 40V, Positive-QTOF	splash10-0a4i-1920040000-f3c5430f42d4ca040cb9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a, 3'-p-Dihydroxypaclitaxel 10V, Negative-QTOF	splash10-0abj-2130012090-ff224a2bf77bd7c964f9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a, 3'-p-Dihydroxypaclitaxel 20V, Negative-QTOF	splash10-0adj-4220093150-b1cbcb249f8679b1971e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6a, 3'-p-Dihydroxypaclitaxel 40V, Negative-QTOF	splash10-0c29-8412191010-99d7c87e4fe0501b61cb	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769953

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

Not Available

Showing metabocard for 6a, 3'-p-Dihydroxypaclitaxel (HMDB0060795)

MOL for HMDB0060795 (6a, 3'-p-Dihydroxypaclitaxel)

3D MOL for HMDB0060795 (6a, 3'-p-Dihydroxypaclitaxel)

3D SDF for HMDB0060795 (6a, 3'-p-Dihydroxypaclitaxel)

3D-SDF for HMDB0060795 (6a, 3'-p-Dihydroxypaclitaxel)

PDB for HMDB0060795 (6a, 3'-p-Dihydroxypaclitaxel)

3D PDB for HMDB0060795 (6a, 3'-p-Dihydroxypaclitaxel)

SMILES for HMDB0060795 (6a, 3'-p-Dihydroxypaclitaxel)

INCHI for HMDB0060795 (6a, 3'-p-Dihydroxypaclitaxel)

Structure for HMDB0060795 (6a, 3'-p-Dihydroxypaclitaxel)

3D Structure for HMDB0060795 (6a, 3'-p-Dihydroxypaclitaxel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra