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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:55:09 UTC

Update Date

2021-09-26 23:03:37 UTC

HMDB ID

HMDB0251554

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Docetaxol

Description

Docetaxol, also known as taxotere or taxoltere metro, 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 Docetaxol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Docetaxol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Docetaxol 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

  Mrv1533004241519352D          

 58 63  0  0  0  0            999 V2000
   -1.0005   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    1.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    1.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254    1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6242    0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405    1.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544    1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7682    0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679    1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    2.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    1.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    1.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    2.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    3.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    4.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    3.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402    0.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    1.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    2.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -1.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.5922    0.0000 O   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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 23 39  1  0  0  0  0
 14 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 11 50  1  0  0  0  0
 50 51  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
  8 56  1  0  0  0  0
  7 57  1  0  0  0  0
  4 58  1  0  0  0  0
M  END

HMDB0251554
     RDKit          3D
Docetaxol
111116  0  0  0  0  0  0  0  0999 V2000
   -5.9762   -1.1702   -3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295   -1.5753   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038   -2.6566   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928   -0.8320   -0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707   -1.0064    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2611   -1.1073    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -2.5135    1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515   -2.3128    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -2.1196    2.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -0.8615    3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956   -0.4607    4.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    0.4051    2.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    1.1470    2.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.2478    3.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    1.3450    4.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    2.0943    3.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    3.3472    3.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    2.2663    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.9620    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    2.1500    3.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    1.4254    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    0.5177    1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    0.6316    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.7424    0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -0.3635    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.4471    1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.8619   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2806    0.2647   -0.8519 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003    0.4847   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4239   -0.3197   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    1.5603   -1.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6483    1.8432   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2398    2.0648   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156    0.5992   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    2.9968   -2.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.6928   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -3.0606   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -3.8505   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -3.2599   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -1.8899   -2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.1177   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    0.9643   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    1.1091    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    0.2163    1.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    0.4725    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -0.6424   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.6711   -2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322    0.3209   -2.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -1.7961   -2.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0873    3.5696    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    3.1527    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -1.4968   -3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9659   -0.0635   -3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -1.0449    2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1123   -0.6798    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -2.9942    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305   -2.5312    3.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -2.9362    3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.9846    3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354   -1.1441    5.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9485    0.8900    3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    2.2645    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    1.2187    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    1.5695    4.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    3.2425    4.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    3.0932    3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7513   -0.0003    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6624    0.9463   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825    1.7042   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.4833    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    3.1478    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    0.8667   -3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750   -0.1564   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    0.1300   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491    3.4616   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4682    2.6705   -3.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    3.7342   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -3.5558   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -4.9241   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -3.8518   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -1.4598   -3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.0438   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -0.1218   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    1.3788   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.6052    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004241519352D          

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M  END
> <DATABASE_ID>
HMDB0251554

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC12COC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)C3=CC=CC=C3)C(C)=C(C(O)C1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)

> <INCHI_KEY>
ZDZOTLJHXYCWBA-UHFFFAOYSA-N

> <FORMULA>
C43H53NO14

> <MOLECULAR_WEIGHT>
807.89

> <EXACT_MASS>
807.346605391

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
82.23826597162108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-15-[(3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl)oxy]-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.9167909549999997

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.020082182805847

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.957124922064665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.048144084279855

> <JCHEM_POLAR_SURFACE_AREA>
224.44999999999996

> <JCHEM_REFRACTIVITY>
203.9017

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-15-({3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251554
     RDKit          3D
Docetaxol
111116  0  0  0  0  0  0  0  0999 V2000
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   -1.0873    3.5696    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    3.1527    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -1.4968   -3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4305   -2.5312    3.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -2.9362    3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.9846    3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354   -1.1441    5.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9485    0.8900    3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    2.2645    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    1.2187    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    1.5695    4.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    3.2425    4.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    3.0932    3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    2.2590    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    1.3444    4.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    2.2995    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -0.0003    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -1.2741    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306   -1.4804    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    0.9463   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825    1.7042   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.4833    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    3.1478    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    0.8667   -3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750   -0.1564   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    0.1300   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491    3.4616   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4682    2.6705   -3.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    3.7342   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -3.5558   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -4.9241   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -3.8518   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -1.4598   -3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.0438   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -0.1218   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    1.3788   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.6052    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    1.0697   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.9495   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -4.8544   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -4.7684   -5.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -2.7680   -6.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -0.8799   -4.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -0.9804    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    4.4833   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    3.3116   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    4.0789    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    2.5805    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799    4.1270    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    3.5437    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.868  -0.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.542   0.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.855  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.903  -1.643   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.484  -1.934   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.833  -3.434   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.736  -1.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.974  -1.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.386  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.560   0.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.321   1.142   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.909   0.527   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.866   1.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.251   2.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.636   0.781   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.161   0.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.588  -0.430   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.793   2.810   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.632   2.086   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.967   2.854   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.299   2.082   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.297   0.542   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.634   2.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.967   2.078   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.964   0.538   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.630  -0.230   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.627  -1.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.960  -2.542   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.295  -1.774   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.297  -0.234   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -7.302   2.846   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -8.634   2.074   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.632   0.534   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.969   2.842   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.301   2.070   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.634   1.298   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.529   0.737   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.073   3.403   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.636   4.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.745   3.500   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.630   3.104   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.855   4.435   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.315   4.429   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.620   5.772   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.844   7.102   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.609   8.439   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.149   8.445   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.924   7.114   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.160   5.778   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.236   2.381   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.475   1.465   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.362   2.347   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.925   3.780   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.966   4.985   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.448   4.009   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.801  -3.448   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.738  -2.543   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.126  -2.972   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   58                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12   57                                             
CONECT    8    7    9   56                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   51                                                  
CONECT   11   10   12   50   52                                             
CONECT   12   11    7   13                                                  
CONECT   13   12   14   41                                                  
CONECT   14   13   15   18   40                                             
CONECT   15   14    3   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   39                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   24   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   23                                                            
CONECT   40   14                                                            
CONECT   41   13   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   11   51                                                       
CONECT   51   50   10                                                       
CONECT   52   11   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56    8                                                            
CONECT   57    7                                                            
CONECT   58    4                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

COMPND    HMDB0251554
HETATM    1  C1  UNL     1      -5.976  -1.170  -3.026  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.829  -1.575  -1.592  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.304  -2.657  -1.179  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.193  -0.832  -0.639  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.971  -1.006   0.693  1.00  0.00           C  
HETATM    6  C4  UNL     1      -6.261  -1.107   1.390  1.00  0.00           C  
HETATM    7  O3  UNL     1      -6.211  -2.513   1.152  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.851  -2.313   1.378  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.534  -2.120   2.835  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.167  -0.861   3.403  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.896  -0.461   4.516  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.074   0.405   2.482  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.432   1.147   2.637  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.193   1.248   3.267  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.723   1.345   4.389  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.914   2.094   3.411  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.232   3.347   3.925  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.312   2.266   2.115  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.052   1.962   2.089  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.649   2.150   3.339  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.579   1.425   0.802  1.00  0.00           C  
HETATM   22  O7  UNL     1       1.581   0.518   1.026  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.925   0.632   0.783  1.00  0.00           C  
HETATM   24  O8  UNL     1       3.205   1.742   0.283  1.00  0.00           O  
HETATM   25  C17 UNL     1       3.961  -0.364   1.042  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.343  -1.447   1.715  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.677  -0.862  -0.188  1.00  0.00           C  
HETATM   28  N1  UNL     1       5.281   0.265  -0.852  1.00  0.00           N  
HETATM   29  C19 UNL     1       6.700   0.485  -0.855  1.00  0.00           C  
HETATM   30  O10 UNL     1       7.424  -0.320  -0.261  1.00  0.00           O  
HETATM   31  O11 UNL     1       7.269   1.560  -1.498  1.00  0.00           O  
HETATM   32  C20 UNL     1       8.648   1.843  -1.543  1.00  0.00           C  
HETATM   33  C21 UNL     1       9.240   2.065  -0.167  1.00  0.00           C  
HETATM   34  C22 UNL     1       9.316   0.599  -2.142  1.00  0.00           C  
HETATM   35  C23 UNL     1       8.918   2.997  -2.460  1.00  0.00           C  
HETATM   36  C24 UNL     1       3.877  -1.693  -1.062  1.00  0.00           C  
HETATM   37  C25 UNL     1       3.968  -3.061  -1.051  1.00  0.00           C  
HETATM   38  C26 UNL     1       3.189  -3.850  -1.893  1.00  0.00           C  
HETATM   39  C27 UNL     1       2.307  -3.260  -2.758  1.00  0.00           C  
HETATM   40  C28 UNL     1       2.198  -1.890  -2.787  1.00  0.00           C  
HETATM   41  C29 UNL     1       2.986  -1.118  -1.937  1.00  0.00           C  
HETATM   42  C30 UNL     1      -0.470   0.964  -0.230  1.00  0.00           C  
HETATM   43  C31 UNL     1      -1.780   1.109   0.360  1.00  0.00           C  
HETATM   44  O12 UNL     1      -1.483   0.216   1.471  1.00  0.00           O  
HETATM   45  C32 UNL     1      -3.075   0.472   0.033  1.00  0.00           C  
HETATM   46  O13 UNL     1      -2.618  -0.642  -0.788  1.00  0.00           O  
HETATM   47  C33 UNL     1      -2.725  -0.671  -2.148  1.00  0.00           C  
HETATM   48  O14 UNL     1      -3.232   0.321  -2.723  1.00  0.00           O  
HETATM   49  C34 UNL     1      -2.279  -1.796  -2.944  1.00  0.00           C  
HETATM   50  C35 UNL     1      -1.704  -2.934  -2.418  1.00  0.00           C  
HETATM   51  C36 UNL     1      -1.294  -3.984  -3.222  1.00  0.00           C  
HETATM   52  C37 UNL     1      -1.446  -3.932  -4.590  1.00  0.00           C  
HETATM   53  C38 UNL     1      -2.019  -2.801  -5.129  1.00  0.00           C  
HETATM   54  C39 UNL     1      -2.425  -1.754  -4.309  1.00  0.00           C  
HETATM   55  C40 UNL     1      -3.819  -0.153   1.177  1.00  0.00           C  
HETATM   56  C41 UNL     1      -1.896   2.560   0.762  1.00  0.00           C  
HETATM   57  C42 UNL     1      -1.087   3.570   0.033  1.00  0.00           C  
HETATM   58  C43 UNL     1      -3.237   3.153   0.925  1.00  0.00           C  
HETATM   59  H1  UNL     1      -6.995  -1.497  -3.328  1.00  0.00           H  
HETATM   60  H2  UNL     1      -5.253  -1.664  -3.673  1.00  0.00           H  
HETATM   61  H3  UNL     1      -5.966  -0.063  -3.090  1.00  0.00           H  
HETATM   62  H4  UNL     1      -6.433  -1.045   2.435  1.00  0.00           H  
HETATM   63  H5  UNL     1      -7.112  -0.680   0.817  1.00  0.00           H  
HETATM   64  H6  UNL     1      -4.181  -2.994   0.825  1.00  0.00           H  
HETATM   65  H7  UNL     1      -5.430  -2.531   3.401  1.00  0.00           H  
HETATM   66  H8  UNL     1      -3.775  -2.936   3.066  1.00  0.00           H  
HETATM   67  H9  UNL     1      -3.118  -0.985   3.857  1.00  0.00           H  
HETATM   68  H10 UNL     1      -4.735  -1.144   5.241  1.00  0.00           H  
HETATM   69  H11 UNL     1      -5.949   0.890   3.558  1.00  0.00           H  
HETATM   70  H12 UNL     1      -5.227   2.265   2.821  1.00  0.00           H  
HETATM   71  H13 UNL     1      -5.988   1.219   1.711  1.00  0.00           H  
HETATM   72  H14 UNL     1      -1.366   1.569   4.186  1.00  0.00           H  
HETATM   73  H15 UNL     1      -2.396   3.243   4.915  1.00  0.00           H  
HETATM   74  H16 UNL     1       0.425   3.093   3.879  1.00  0.00           H  
HETATM   75  H17 UNL     1       1.743   2.259   3.070  1.00  0.00           H  
HETATM   76  H18 UNL     1       0.632   1.344   4.075  1.00  0.00           H  
HETATM   77  H19 UNL     1       1.137   2.299   0.400  1.00  0.00           H  
HETATM   78  H20 UNL     1       4.751  -0.000   1.729  1.00  0.00           H  
HETATM   79  H21 UNL     1       3.288  -1.274   2.688  1.00  0.00           H  
HETATM   80  H22 UNL     1       5.531  -1.480   0.225  1.00  0.00           H  
HETATM   81  H23 UNL     1       4.662   0.946  -1.352  1.00  0.00           H  
HETATM   82  H24 UNL     1      10.282   1.704  -0.192  1.00  0.00           H  
HETATM   83  H25 UNL     1       8.694   1.483   0.586  1.00  0.00           H  
HETATM   84  H26 UNL     1       9.273   3.148   0.079  1.00  0.00           H  
HETATM   85  H27 UNL     1       9.881   0.867  -3.081  1.00  0.00           H  
HETATM   86  H28 UNL     1       8.575  -0.156  -2.455  1.00  0.00           H  
HETATM   87  H29 UNL     1       9.994   0.130  -1.405  1.00  0.00           H  
HETATM   88  H30 UNL     1       7.949   3.462  -2.743  1.00  0.00           H  
HETATM   89  H31 UNL     1       9.468   2.671  -3.347  1.00  0.00           H  
HETATM   90  H32 UNL     1       9.560   3.734  -1.924  1.00  0.00           H  
HETATM   91  H33 UNL     1       4.639  -3.556  -0.396  1.00  0.00           H  
HETATM   92  H34 UNL     1       3.266  -4.924  -1.880  1.00  0.00           H  
HETATM   93  H35 UNL     1       1.674  -3.852  -3.439  1.00  0.00           H  
HETATM   94  H36 UNL     1       1.491  -1.460  -3.482  1.00  0.00           H  
HETATM   95  H37 UNL     1       2.885  -0.044  -1.975  1.00  0.00           H  
HETATM   96  H38 UNL     1      -0.163  -0.122  -0.420  1.00  0.00           H  
HETATM   97  H39 UNL     1      -0.279   1.379  -1.228  1.00  0.00           H  
HETATM   98  H40 UNL     1      -1.084  -0.605   1.182  1.00  0.00           H  
HETATM   99  H41 UNL     1      -3.666   1.070  -0.687  1.00  0.00           H  
HETATM  100  H42 UNL     1      -1.596  -2.950  -1.334  1.00  0.00           H  
HETATM  101  H43 UNL     1      -0.849  -4.854  -2.770  1.00  0.00           H  
HETATM  102  H44 UNL     1      -1.118  -4.768  -5.220  1.00  0.00           H  
HETATM  103  H45 UNL     1      -2.134  -2.768  -6.208  1.00  0.00           H  
HETATM  104  H46 UNL     1      -2.876  -0.880  -4.805  1.00  0.00           H  
HETATM  105  H47 UNL     1      -3.035  -0.980   1.439  1.00  0.00           H  
HETATM  106  H48 UNL     1      -1.695   4.483  -0.296  1.00  0.00           H  
HETATM  107  H49 UNL     1      -0.600   3.312  -0.888  1.00  0.00           H  
HETATM  108  H50 UNL     1      -0.400   4.079   0.781  1.00  0.00           H  
HETATM  109  H51 UNL     1      -4.090   2.581   0.573  1.00  0.00           H  
HETATM  110  H52 UNL     1      -3.380   4.127   0.339  1.00  0.00           H  
HETATM  111  H53 UNL     1      -3.434   3.544   1.963  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    8   55
CONECT    6    7   62   63
CONECT    7    8
CONECT    8    9   64
CONECT    9   10   65   66
CONECT   10   11   12   67
CONECT   11   68
CONECT   12   13   14   55
CONECT   13   69   70   71
CONECT   14   15   15   16
CONECT   16   17   18   72
CONECT   17   73
CONECT   18   19   19   56
CONECT   19   20   21
CONECT   20   74   75   76
CONECT   21   22   42   77
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   27   78
CONECT   26   79
CONECT   27   28   36   80
CONECT   28   29   81
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   34   35
CONECT   33   82   83   84
CONECT   34   85   86   87
CONECT   35   88   89   90
CONECT   36   37   37   41
CONECT   37   38   91
CONECT   38   39   39   92
CONECT   39   40   93
CONECT   40   41   41   94
CONECT   41   95
CONECT   42   43   96   97
CONECT   43   44   45   56
CONECT   44   98
CONECT   45   46   55   99
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50   50   54
CONECT   50   51  100
CONECT   51   52   52  101
CONECT   52   53  102
CONECT   53   54   54  103
CONECT   54  104
CONECT   55  105
CONECT   56   57   58
CONECT   57  106  107  108
CONECT   58  109  110  111
END

HMDB0251554
     RDKit          3D
Docetaxol
111116  0  0  0  0  0  0  0  0999 V2000
   -5.9762   -1.1702   -3.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295   -1.5753   -1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3038   -2.6566   -1.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1928   -0.8320   -0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707   -1.0064    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2611   -1.1073    1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -2.5135    1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515   -2.3128    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -2.1196    2.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -0.8615    3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956   -0.4607    4.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745    0.4051    2.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    1.1470    2.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.2478    3.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    1.3450    4.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    2.0943    3.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    3.3472    3.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    2.2663    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.9620    2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    2.1500    3.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    1.4254    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5808    0.5177    1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    0.6316    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.7424    0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -0.3635    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.4471    1.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -0.8619   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2806    0.2647   -0.8519 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7003    0.4847   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4239   -0.3197   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    1.5603   -1.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6483    1.8432   -1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2398    2.0648   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156    0.5992   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    2.9968   -2.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -1.6928   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -3.0606   -1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -3.8505   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -3.2599   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -1.8899   -2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.1177   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    0.9643   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    1.1091    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    0.2163    1.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    0.4725    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -0.6424   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.6711   -2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322    0.3209   -2.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -1.7961   -2.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -2.9343   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -3.9843   -3.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -3.9316   -4.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -2.8005   -5.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -1.7544   -4.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -0.1533    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960    2.5605    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873    3.5696    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2370    3.1527    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9948   -1.4968   -3.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528   -1.6637   -3.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9659   -0.0635   -3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -1.0449    2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1123   -0.6798    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -2.9942    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4305   -2.5312    3.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -2.9362    3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.9846    3.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354   -1.1441    5.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9485    0.8900    3.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    2.2645    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    1.2187    1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    1.5695    4.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    3.2425    4.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    3.0932    3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    2.2590    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    1.3444    4.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    2.2995    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513   -0.0003    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877   -1.2741    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306   -1.4804    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    0.9463   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825    1.7042   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.4833    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    3.1478    0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    0.8667   -3.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5750   -0.1564   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    0.1300   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491    3.4616   -2.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4682    2.6705   -3.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    3.7342   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -3.5558   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2657   -4.9241   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -3.8518   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -1.4598   -3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.0438   -1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -0.1218   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    1.3788   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.6052    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    1.0697   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.9495   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -4.8544   -2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -4.7684   -5.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -2.7680   -6.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -0.8799   -4.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -0.9804    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952    4.4833   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    3.3116   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    4.0789    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898    2.5805    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799    4.1270    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338    3.5437    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Acetyloxy)-15-[(3-{[(tert-butoxy)(hydroxy)methylidene]amino}-2-hydroxy-3-phenylpropanoyl)oxy]-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acid	HMDB
4-(Acetyloxy)-15-[(3-{[(tert-butoxy)(hydroxy)methylidene]amino}-2-hydroxy-3-phenylpropanoyl)oxy]-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoic acid	HMDB
Docetaxel	MeSH
Taxotere	MeSH
Docetaxel anhydrous	MeSH
N Debenzoyl N tert butoxycarbonyl 10 deacetyltaxol	MeSH
N-Debenzoyl-N-tert-butoxycarbonyl-10-deacetyltaxol	MeSH
Taxoltere metro	MeSH
Docetaxel hydrate	MeSH
Docetaxel trihydrate	MeSH

Chemical Formula

C₄₃H₅₃NO₁₄

Average Molecular Weight

807.89

Monoisotopic Molecular Weight

807.346605391

IUPAC Name

4-(acetyloxy)-15-[(3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl)oxy]-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

Traditional Name

4-(acetyloxy)-15-({3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC12COC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)C3=CC=CC=C3)C(C)=C(C(O)C1=O)C2(C)C

InChI Identifier

InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)

InChI Key

ZDZOTLJHXYCWBA-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
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
Cyclic alcohol
Carbamic acid ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Carbonic acid derivative
Oxetane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.59	ALOGPS
logP	2.92	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	224.45 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	203.9 m³·mol⁻¹	ChemAxon
Polarizability	82.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	297.682	30932474
DeepCCS	[M+Na]+	271.457	30932474
AllCCS	[M+H]+	272.7	32859911
AllCCS	[M+H-H2O]+	272.5	32859911
AllCCS	[M+NH4]+	272.7	32859911
AllCCS	[M+Na]+	272.8	32859911
AllCCS	[M-H]-	255.6	32859911
AllCCS	[M+Na-2H]-	260.2	32859911
AllCCS	[M+HCOO]-	265.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Docetaxol	CC(=O)OC12COC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)C3=CC=CC=C3)C(C)=C(C(O)C1=O)C2(C)C	5055.3	Standard polar	33892256
Docetaxol	CC(=O)OC12COC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)C3=CC=CC=C3)C(C)=C(C(O)C1=O)C2(C)C	4296.4	Standard non polar	33892256
Docetaxol	CC(=O)OC12COC1CC(O)C1(C)C2C(OC(=O)C2=CC=CC=C2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)C3=CC=CC=C3)C(C)=C(C(O)C1=O)C2(C)C	5237.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Docetaxol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docetaxol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docetaxol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docetaxol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docetaxol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docetaxol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docetaxol 10V, Negative-QTOF	splash10-053r-2230931320-5815579e01a55127c14d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docetaxol 20V, Negative-QTOF	splash10-055e-8830619210-d3c11205d49030bc84b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docetaxol 40V, Negative-QTOF	splash10-056u-9410000000-462ad4d7d59435a00bca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docetaxol 10V, Positive-QTOF	splash10-057i-1390483840-de6b8146fb2c970188df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docetaxol 20V, Positive-QTOF	splash10-0059-1490113300-98f7e8b278031e430028	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docetaxol 40V, Positive-QTOF	splash10-052f-4907003110-3e7062cdbdf5df5f377e	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

3031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3143

PDB ID

Not Available

ChEBI ID

93763

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 Docetaxol (HMDB0251554)

MOL for HMDB0251554 (Docetaxol)

3D MOL for HMDB0251554 (Docetaxol)

3D SDF for HMDB0251554 (Docetaxol)

3D-SDF for HMDB0251554 (Docetaxol)

PDB for HMDB0251554 (Docetaxol)

3D PDB for HMDB0251554 (Docetaxol)

SMILES for HMDB0251554 (Docetaxol)

INCHI for HMDB0251554 (Docetaxol)

Structure for HMDB0251554 (Docetaxol)

3D Structure for HMDB0251554 (Docetaxol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra