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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:37 UTC

HMDB ID

HMDB0014432

Secondary Accession Numbers

HMDB14432

Metabolite Identification

Common Name

Travoprost

Description

Travoprost is only found in individuals that have used or taken this drug. Travoprost ophthalmic solution is a topical medication used for controlling the progression of glaucoma or ocular hypertension, by reducing intraocular pressure. It is a synthetic prostaglandin F2alpha analogue. [Wikipedia ]Travoprost free acid is a selective FP prostanoid receptor agonist and is believed to reduce intraocular pressure by increasing the drainage of aqueous humor, which is done primarily through increased uveoscleral outflow and to a lesser extent, trabecular outflow facility.

Structure

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

287
  Mrv0541 02231214342D          

 35 36  0  0  1  0            999 V2000
   10.0142    3.6771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6642    3.6771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    4.5021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -4.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334   -2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139   -2.5828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9813   -2.0979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5688   -3.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6488   -2.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3938   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -0.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1315   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    3.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
 12  4  1  6  0  0  0
 13  5  1  6  0  0  0
 19  6  1  1  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

HMDB0014432
     RDKit          3D
Travoprost
 70 71  0  0  0  0  0  0  0  0999 V2000
   -7.9084    3.6411   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3774    2.3016    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    1.8231   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    1.3540    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841    0.8232    1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872    1.2258    2.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.2114    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    0.2974    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.8702    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.5724    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.7087   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -1.2011   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -2.4058   -0.7139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5848   -3.0905   -2.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6358   -2.0610   -2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -3.9250   -2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -3.3584   -1.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9556   -3.2257   -2.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -1.9728   -1.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0589   -1.4018   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.1983   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.3447    0.8951 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9633    0.4832    2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -0.6171    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.3326    1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    0.6371    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152    0.5405    2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8167    1.4787    2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432    2.5584    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8360    2.6782    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563    3.8390   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963    3.8251   -0.9366 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441    3.8564   -0.9356 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    5.0365    0.6055 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    1.7267    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4437    3.5712   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604    4.1118    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8281    4.2535   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6967    2.5597    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2497    1.2181    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1343    2.6851   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9578   -0.9775    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -0.7462    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.7037    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3306   -0.5007    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   -1.5800    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -2.0265    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4974   -3.6813   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   -2.2582   -3.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -3.7902   -3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -4.9868   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -3.8776   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -3.0171   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.3326   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.0043    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    0.4490   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    1.3428    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.2251    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -1.6438    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -0.8031   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718   -0.3240    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    1.3717    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    3.2761    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    1.8529   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  2  0
 19 13  1  0
 35 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
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  3 42  1  0
  7 43  1  0
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 17 58  1  1
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 24 65  1  0
 24 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 35 70  1  0
M  END

287
  Mrv0541 02231214342D          

 35 36  0  0  1  0            999 V2000
   10.0142    3.6771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6642    3.6771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    4.5021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -4.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4334   -2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103    1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139   -2.5828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9813   -2.0979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5688   -3.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6488   -2.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3938   -3.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5293   -2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162   -2.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -0.0354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1315   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2192   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    2.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    3.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
 12  4  1  6  0  0  0
 13  5  1  6  0  0  0
 19  6  1  1  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014432

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1

> <INCHI_KEY>
MKPLKVHSHYCHOC-AHTXBMBWSA-N

> <FORMULA>
C26H35F3O6

> <MOLECULAR_WEIGHT>
500.5477

> <EXACT_MASS>
500.238573467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.60825437947595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.839193196666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.621222898184115

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.948068465994915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872004062695197

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
127.8575

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
travoprost

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014432
     RDKit          3D
Travoprost
 70 71  0  0  0  0  0  0  0  0999 V2000
   -7.9084    3.6411   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3774    2.3016    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    1.8231   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    1.3540    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841    0.8232    1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872    1.2258    2.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.2114    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    0.2974    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.8702    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.5724    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.7087   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -1.2011   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -2.4058   -0.7139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5848   -3.0905   -2.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6358   -2.0610   -2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -3.9250   -2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -3.3584   -1.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9556   -3.2257   -2.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -1.9728   -1.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0589   -1.4018   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.1983   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.3447    0.8951 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9633    0.4832    2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -0.6171    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.3326    1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    0.6371    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152    0.5405    2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8167    1.4787    2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432    2.5584    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8360    2.6782    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563    3.8390   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963    3.8251   -0.9366 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441    3.8564   -0.9356 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    5.0365    0.6055 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    1.7267    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4437    3.5712   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604    4.1118    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8281    4.2535   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6967    2.5597    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2497    1.2181    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1343    2.6851   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3129    1.1270   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578   -0.9775    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -0.7462    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.7037    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    1.1015    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.5007    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   -1.5800    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -2.0265    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -2.2678   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -0.6324    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -0.5907   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -3.1265    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -3.6813   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   -2.2582   -3.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -3.7902   -3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -4.9868   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -3.8776   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -3.0171   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.3326   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.0043    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    0.4490   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    1.3428    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.2251    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -1.6438    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -0.8031   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718   -0.3240    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    1.3717    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    3.2761    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    1.8529   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  2  0
 19 13  1  0
 35 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  1
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  1
 18 59  1  0
 19 60  1  6
 20 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 24 65  1  0
 24 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 35 70  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 287                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0      18.693   6.864   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0      21.773   6.864   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0      20.233   8.404   0.000  0.00  0.00           F+0
HETATM    4  O   UNK     0      13.223  -7.532   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.609  -4.345   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.898   0.704   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      17.566   2.244   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.689   0.571   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.865  -1.966   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.653  -4.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.898  -3.916   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.128  -6.286   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.144  -4.821   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.668  -6.286   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.188  -4.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.898  -2.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.044  -5.376   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.232  -1.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.232  -0.066   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.579  -4.900   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.259  -3.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.566   0.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.794  -2.918   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.474  -1.411   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.900   3.014   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.009  -0.935   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.900   4.554   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.233   2.244   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.224   1.047   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.233   5.324   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.567   3.014   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.567   4.554   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.080   0.016   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.904   2.553   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.233   6.864   0.000  0.00  0.00           C+0
CONECT    1   35                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   19                                                            
CONECT    7   22   25                                                       
CONECT    8   26   29                                                       
CONECT    9   26                                                            
CONECT   10   11   12   15                                                  
CONECT   11   10   13   16                                                  
CONECT   12    4   10   14                                                  
CONECT   13    5   11   14                                                  
CONECT   14   12   13                                                       
CONECT   15   10   17                                                       
CONECT   16   11   18                                                       
CONECT   17   15   20                                                       
CONECT   18   16   19                                                       
CONECT   19    6   18   22                                                  
CONECT   20   17   21                                                       
CONECT   21   20   23                                                       
CONECT   22    7   19                                                       
CONECT   23   21   24                                                       
CONECT   24   23   26                                                       
CONECT   25    7   27   28                                                  
CONECT   26    8    9   24                                                  
CONECT   27   25   30                                                       
CONECT   28   25   31                                                       
CONECT   29    8   33   34                                                  
CONECT   30   27   32   35                                                  
CONECT   31   28   32                                                       
CONECT   32   30   31                                                       
CONECT   33   29                                                            
CONECT   34   29                                                            
CONECT   35    1    2    3   30                                             
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0014432
HETATM    1  C1  UNL     1      -7.908   3.641  -0.137  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.377   2.302   0.431  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.600   1.823  -0.307  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.355   1.354   0.436  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.784   0.823   1.569  1.00  0.00           C  
HETATM    6  O2  UNL     1      -7.187   1.226   2.685  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.715  -0.211   1.500  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.318   0.297   1.618  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.316  -0.870   1.515  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.482  -1.572   0.239  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.557  -1.709  -0.664  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.177  -1.201  -0.587  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.204  -2.406  -0.714  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.585  -3.090  -2.065  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.636  -2.061  -2.972  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.637  -3.925  -2.339  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.746  -3.358  -1.512  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.956  -3.226  -2.148  1.00  0.00           O  
HETATM   19  C15 UNL     1       1.165  -1.973  -1.098  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.059  -1.402  -0.103  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.589  -0.198  -0.156  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.518   0.345   0.895  1.00  0.00           C  
HETATM   23  O5  UNL     1       2.963   0.483   2.132  1.00  0.00           O  
HETATM   24  C19 UNL     1       4.702  -0.617   0.855  1.00  0.00           C  
HETATM   25  O6  UNL     1       5.810  -0.333   1.545  1.00  0.00           O  
HETATM   26  C20 UNL     1       6.761   0.637   1.547  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.815   0.541   2.491  1.00  0.00           C  
HETATM   28  C22 UNL     1       8.817   1.479   2.556  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.843   2.558   1.705  1.00  0.00           C  
HETATM   30  C24 UNL     1       7.836   2.678   0.779  1.00  0.00           C  
HETATM   31  C25 UNL     1       7.856   3.839  -0.132  1.00  0.00           C  
HETATM   32  F1  UNL     1       8.996   3.825  -0.937  1.00  0.00           F  
HETATM   33  F2  UNL     1       6.744   3.856  -0.936  1.00  0.00           F  
HETATM   34  F3  UNL     1       7.950   5.037   0.606  1.00  0.00           F  
HETATM   35  C26 UNL     1       6.821   1.727   0.714  1.00  0.00           C  
HETATM   36  H1  UNL     1      -7.444   3.571  -1.114  1.00  0.00           H  
HETATM   37  H2  UNL     1      -7.160   4.112   0.536  1.00  0.00           H  
HETATM   38  H3  UNL     1      -8.828   4.253  -0.260  1.00  0.00           H  
HETATM   39  H4  UNL     1      -8.697   2.560   1.477  1.00  0.00           H  
HETATM   40  H5  UNL     1     -10.250   1.218   0.394  1.00  0.00           H  
HETATM   41  H6  UNL     1     -10.134   2.685  -0.732  1.00  0.00           H  
HETATM   42  H7  UNL     1      -9.313   1.127  -1.149  1.00  0.00           H  
HETATM   43  H8  UNL     1      -5.958  -0.978   2.264  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.888  -0.746   0.519  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.181   0.704   2.653  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.056   1.102   0.914  1.00  0.00           H  
HETATM   47  H12 UNL     1      -2.331  -0.501   1.756  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.611  -1.580   2.319  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.497  -2.027   0.059  1.00  0.00           H  
HETATM   50  H15 UNL     1      -2.888  -2.268  -1.588  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.936  -0.632   0.300  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.975  -0.591  -1.482  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.304  -3.126   0.073  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.497  -3.681  -1.950  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.038  -2.258  -3.838  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.964  -3.790  -3.415  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.482  -4.987  -2.079  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.870  -3.878  -0.523  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.642  -3.017  -1.431  1.00  0.00           H  
HETATM   60  H25 UNL     1       1.091  -1.333  -2.009  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.322  -2.004   0.764  1.00  0.00           H  
HETATM   62  H27 UNL     1       2.353   0.449  -0.982  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.899   1.343   0.595  1.00  0.00           H  
HETATM   64  H29 UNL     1       3.583   0.225   2.887  1.00  0.00           H  
HETATM   65  H30 UNL     1       4.338  -1.644   1.183  1.00  0.00           H  
HETATM   66  H31 UNL     1       4.983  -0.803  -0.235  1.00  0.00           H  
HETATM   67  H32 UNL     1       7.772  -0.324   3.147  1.00  0.00           H  
HETATM   68  H33 UNL     1       9.613   1.372   3.300  1.00  0.00           H  
HETATM   69  H34 UNL     1       9.654   3.276   1.800  1.00  0.00           H  
HETATM   70  H35 UNL     1       6.036   1.853  -0.050  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   39
CONECT    3   40   41   42
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   11   49
CONECT   11   12   50
CONECT   12   13   51   52
CONECT   13   14   19   53
CONECT   14   15   16   54
CONECT   15   55
CONECT   16   17   56   57
CONECT   17   18   19   58
CONECT   18   59
CONECT   19   20   60
CONECT   20   21   21   61
CONECT   21   22   62
CONECT   22   23   24   63
CONECT   23   64
CONECT   24   25   65   66
CONECT   25   26
CONECT   26   27   27   35
CONECT   27   28   67
CONECT   28   29   29   68
CONECT   29   30   69
CONECT   30   31   35   35
CONECT   31   32   33   34
CONECT   35   70
END

HMDB0014432
     RDKit          3D
Travoprost
 70 71  0  0  0  0  0  0  0  0999 V2000
   -7.9084    3.6411   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3774    2.3016    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5999    1.8231   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    1.3540    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7841    0.8232    1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872    1.2258    2.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -0.2114    1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182    0.2974    1.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.8702    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.5724    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.7087   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -1.2011   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -2.4058   -0.7139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5848   -3.0905   -2.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6358   -2.0610   -2.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -3.9250   -2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -3.3584   -1.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9556   -3.2257   -2.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -1.9728   -1.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0589   -1.4018   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -0.1983   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.3447    0.8951 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9633    0.4832    2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017   -0.6171    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   -0.3326    1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    0.6371    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8152    0.5405    2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8167    1.4787    2.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8432    2.5584    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8360    2.6782    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563    3.8390   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963    3.8251   -0.9366 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441    3.8564   -0.9356 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505    5.0365    0.6055 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    1.7267    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4437    3.5712   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1604    4.1118    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8281    4.2535   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6967    2.5597    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2497    1.2181    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1343    2.6851   -0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3129    1.1270   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578   -0.9775    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -0.7462    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.7037    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    1.1015    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.5007    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   -1.5800    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -2.0265    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -2.2678   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -0.6324    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -0.5907   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -3.1265    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -3.6813   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   -2.2582   -3.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -3.7902   -3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -4.9868   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -3.8776   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -3.0171   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.3326   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.0043    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    0.4490   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    1.3428    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.2251    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380   -1.6438    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   -0.8031   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7718   -0.3240    3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    1.3717    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    3.2761    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    1.8529   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  2  0
 19 13  1  0
 35 26  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  1
 14 54  1  1
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  1
 18 59  1  0
 19 60  1  6
 20 61  1  0
 21 62  1  0
 22 63  1  6
 23 64  1  0
 24 65  1  0
 24 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 35 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(alpha,alpha,alpha-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate	ChEBI
Travatan	ChEBI
Travatan Z	ChEBI
Travoprostum	ChEBI
Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(a,a,a-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate	Generator
Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(a,a,a-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoic acid	Generator
Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(alpha,alpha,alpha-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoic acid	Generator
Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(α,α,α-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoate	Generator
Isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[(α,α,α-trifluoro-m-tolyl)oxy]-1-butenyl}cyclopentyl)-5-heptenoic acid	Generator
(((1R)-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester	HMDB
Z, Travatan	HMDB

Chemical Formula

C₂₆H₃₅F₃O₆

Average Molecular Weight

500.5477

Monoisotopic Molecular Weight

500.238573467

IUPAC Name

propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate

Traditional Name

travoprost

CAS Registry Number

157283-68-6

SMILES

CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F

InChI Identifier

InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1

InChI Key

MKPLKVHSHYCHOC-AHTXBMBWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Trifluoromethylbenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Benzenoid
Cyclopentanol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organofluoride
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Alkyl halide
Organic oxygen compound
Organohalogen compound
Alkyl fluoride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

carboxylic ester (CHEBI:746859 )
prostaglandins Falpha (CHEBI:746859 )
(trifluoromethyl)benzenes (CHEBI:746859 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014432)

Source

Exogenous

Exogenous (HMDB: HMDB0014432)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0076 g/L	Not Available
LogP	4.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0076 g/L	ALOGPS
logP	4.02	ALOGPS
logP	3.84	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	127.86 m³·mol⁻¹	ChemAxon
Polarizability	51.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	217.447	30932474
DeepCCS	[M-H]-	215.622	30932474
DeepCCS	[M-2H]-	248.864	30932474
DeepCCS	[M+Na]+	223.053	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	221.7	32859911
AllCCS	[M+Na]+	222.1	32859911
AllCCS	[M-H]-	213.1	32859911
AllCCS	[M+Na-2H]-	215.4	32859911
AllCCS	[M+HCOO]-	218.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	7.69 minutes	32390414
Predicted by Siyang on May 30, 2022	16.7385 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3456.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	808.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	689.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1486.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	693.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1683.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	497.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	200.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	130.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Travoprost	CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F	3723.0	Standard polar	33892256
Travoprost	CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F	3096.5	Standard non polar	33892256
Travoprost	CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC=CC(=C1)C(F)(F)F	3273.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Travoprost,1TMS,isomer #1	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O[Si](C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COC1=CC=CC(C(F)(F)F)=C1	3111.0	Semi standard non polar	33892256
Travoprost,1TMS,isomer #2	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@@H](O)COC1=CC=CC(C(F)(F)F)=C1	3128.3	Semi standard non polar	33892256
Travoprost,1TMS,isomer #3	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](COC1=CC=CC(C(F)(F)F)=C1)O[Si](C)(C)C	3155.9	Semi standard non polar	33892256
Travoprost,2TMS,isomer #1	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@@H](O)COC1=CC=CC(C(F)(F)F)=C1	3110.3	Semi standard non polar	33892256
Travoprost,2TMS,isomer #2	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O[Si](C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@H](COC1=CC=CC(C(F)(F)F)=C1)O[Si](C)(C)C	3103.3	Semi standard non polar	33892256
Travoprost,2TMS,isomer #3	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](COC1=CC=CC(C(F)(F)F)=C1)O[Si](C)(C)C	3122.6	Semi standard non polar	33892256
Travoprost,3TMS,isomer #1	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@@H]1/C=C/[C@H](COC1=CC=CC(C(F)(F)F)=C1)O[Si](C)(C)C	3114.0	Semi standard non polar	33892256
Travoprost,1TBDMS,isomer #1	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COC1=CC=CC(C(F)(F)F)=C1	3317.6	Semi standard non polar	33892256
Travoprost,1TBDMS,isomer #2	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O)COC1=CC=CC(C(F)(F)F)=C1	3335.2	Semi standard non polar	33892256
Travoprost,1TBDMS,isomer #3	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](COC1=CC=CC(C(F)(F)F)=C1)O[Si](C)(C)C(C)(C)C	3367.6	Semi standard non polar	33892256
Travoprost,2TBDMS,isomer #1	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@@H](O)COC1=CC=CC(C(F)(F)F)=C1	3510.2	Semi standard non polar	33892256
Travoprost,2TBDMS,isomer #2	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H]1/C=C/[C@H](COC1=CC=CC(C(F)(F)F)=C1)O[Si](C)(C)C(C)(C)C	3513.0	Semi standard non polar	33892256
Travoprost,2TBDMS,isomer #3	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](COC1=CC=CC(C(F)(F)F)=C1)O[Si](C)(C)C(C)(C)C	3516.4	Semi standard non polar	33892256
Travoprost,3TBDMS,isomer #1	CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/[C@H](COC1=CC=CC(C(F)(F)F)=C1)O[Si](C)(C)C(C)(C)C	3654.7	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 - Travoprost GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gl-3324900000-5b14332e11a6e68b289b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Travoprost GC-MS (2 TMS) - 70eV, Positive	splash10-004i-7500696000-e454c4aa9424ccc15b26	2017-10-06	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 - Travoprost 10V, Positive-QTOF	splash10-00lr-1010910000-4d22251d6e6f2371bcd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 20V, Positive-QTOF	splash10-03dl-5222900000-9637c9c6bb2e4035fe6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 40V, Positive-QTOF	splash10-03di-9712100000-17a221dce1fd6fb0cf0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 10V, Negative-QTOF	splash10-06r2-3400900000-3eb5048482251e5fb6ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 20V, Negative-QTOF	splash10-03di-2900100000-1de68d4f204eda5dcd09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 40V, Negative-QTOF	splash10-03di-3900000000-2e4454964ad2b240b628	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 10V, Negative-QTOF	splash10-03di-0900400000-e2ffb675015758ae4e8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 20V, Negative-QTOF	splash10-03di-0900000000-0b3eca9b04dee3bbef6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 40V, Negative-QTOF	splash10-03di-0900000000-0b3eca9b04dee3bbef6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 10V, Positive-QTOF	splash10-0g59-0065920000-1b8ac821f1daac4a44e3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 20V, Positive-QTOF	splash10-01r6-0055900000-3c6b15b5c67e511a1f5e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Travoprost 40V, Positive-QTOF	splash10-0002-6291100000-d30341210f79a1cc48ce	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

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	Taking drug identified by DrugBank entry DB00287	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00287	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00287

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4445407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Travoprost

METLIN ID

Not Available

PubChem Compound

5282226

PDB ID

Not Available

ChEBI ID

746859

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

Lim KS, Nau CB, O'Byrne MM, Hodge DO, Toris CB, McLaren JW, Johnson DH: Mechanism of action of bimatoprost, latanoprost, and travoprost in healthy subjects. A crossover study. Ophthalmology. 2008 May;115(5):790-795.e4. doi: 10.1016/j.ophtha.2007.07.002. [PubMed:18452763 ]
Costagliola C, dell'Omo R, Romano MR, Rinaldi M, Zeppa L, Parmeggiani F: Pharmacotherapy of intraocular pressure - part II. Carbonic anhydrase inhibitors, prostaglandin analogues and prostamides. Expert Opin Pharmacother. 2009 Dec;10(17):2859-70. doi: 10.1517/14656560903300129. [PubMed:19929706 ]
Ferrari G, Scagliotti GV: Serum and urinary vascular endothelial growth factor levels in non-small cell lung cancer patients. Eur J Cancer. 1996 Dec;32A(13):2368-9. [PubMed:9038626 ]
Toris CB, Gabelt BT, Kaufman PL: Update on the mechanism of action of topical prostaglandins for intraocular pressure reduction. Surv Ophthalmol. 2008 Nov;53 Suppl1:S107-20. doi: 10.1016/j.survophthal.2008.08.010. [PubMed:19038618 ]
Arranz-Marquez E, Teus MA: Prostanoids for the management of glaucoma. Expert Opin Drug Saf. 2008 Nov;7(6):801-8. doi: 10.1517/14740330802465474 . [PubMed:18983226 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Prostaglandin F2-alpha receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for prostaglandin F2-alpha (PGF2-alpha). The activity of this receptor is mediated by G proteins which activate a phosphatidylinositol-calcium second messenger system. Initiates luteolysis in the corpus luteum
Gene Name:: PTGFR
Uniprot ID:: P43088
Molecular weight:: 40054.1

References

Ota T, Aihara M, Narumiya S, Araie M: The effects of prostaglandin analogues on IOP in prostanoid FP-receptor-deficient mice. Invest Ophthalmol Vis Sci. 2005 Nov;46(11):4159-63. [PubMed:16249494 ]
Thieme H, Schimmat C, Munzer G, Boxberger M, Fromm M, Pfeiffer N, Rosenthal R: Endothelin antagonism: effects of FP receptor agonists prostaglandin F2alpha and fluprostenol on trabecular meshwork contractility. Invest Ophthalmol Vis Sci. 2006 Mar;47(3):938-45. [PubMed:16505027 ]
Lim KS, Nau CB, O'Byrne MM, Hodge DO, Toris CB, McLaren JW, Johnson DH: Mechanism of action of bimatoprost, latanoprost, and travoprost in healthy subjects. A crossover study. Ophthalmology. 2008 May;115(5):790-795.e4. doi: 10.1016/j.ophtha.2007.07.002. [PubMed:18452763 ]
Neacsu AM: [Receptors involved in the mechanism of action of topical prostaglandines]. Oftalmologia. 2009;53(2):3-7. [PubMed:19697832 ]
Costagliola C, dell'Omo R, Romano MR, Rinaldi M, Zeppa L, Parmeggiani F: Pharmacotherapy of intraocular pressure - part II. Carbonic anhydrase inhibitors, prostaglandin analogues and prostamides. Expert Opin Pharmacother. 2009 Dec;10(17):2859-70. doi: 10.1517/14656560903300129. [PubMed:19929706 ]
Ferrari G, Scagliotti GV: Serum and urinary vascular endothelial growth factor levels in non-small cell lung cancer patients. Eur J Cancer. 1996 Dec;32A(13):2368-9. [PubMed:9038626 ]
Toris CB, Gabelt BT, Kaufman PL: Update on the mechanism of action of topical prostaglandins for intraocular pressure reduction. Surv Ophthalmol. 2008 Nov;53 Suppl1:S107-20. doi: 10.1016/j.survophthal.2008.08.010. [PubMed:19038618 ]
Arranz-Marquez E, Teus MA: Prostanoids for the management of glaucoma. Expert Opin Drug Saf. 2008 Nov;7(6):801-8. doi: 10.1517/14740330802465474 . [PubMed:18983226 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Travoprost (HMDB0014432)

MOL for HMDB0014432 (Travoprost)

3D MOL for HMDB0014432 (Travoprost)

3D SDF for HMDB0014432 (Travoprost)

3D-SDF for HMDB0014432 (Travoprost)

PDB for HMDB0014432 (Travoprost)

3D PDB for HMDB0014432 (Travoprost)

SMILES for HMDB0014432 (Travoprost)

INCHI for HMDB0014432 (Travoprost)

Structure for HMDB0014432 (Travoprost)

3D Structure for HMDB0014432 (Travoprost)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References