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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:03:02 UTC

Update Date

2021-09-26 23:16:27 UTC

HMDB ID

HMDB0259097

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tilsuprost

Description

Tilsuprost belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review very few articles have been published on Tilsuprost. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tilsuprost is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tilsuprost 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

  Mrv1652309112123032D          

 26 27  0  0  0  0            999 V2000
   -7.2860    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5013    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8882    2.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    2.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    3.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 10 25  1  0  0  0  0
  6 26  1  0  0  0  0
M  END

HMDB0259097
     RDKit          3D
Tilsuprost
 59 60  0  0  0  0  0  0  0  0999 V2000
    8.3427    1.8492   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538    0.7415   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    0.3722    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -0.7096    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -0.4454   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    0.7154   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.9181   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    0.5705    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -0.0313    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.6728   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -2.1009    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -2.9766   -0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -2.0447    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -0.6123    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -0.5195    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.4016   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908   -0.2590   -1.7316 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992   -0.3164   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511   -0.1954   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9214   -0.2254   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0021    0.8891    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1113    1.7584    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1006    1.0243    1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2343    2.0603    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -0.3953   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    0.0202   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469    1.4931    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406    2.3216   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    2.6428    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    1.1215   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -0.1201   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592    1.2854    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -0.0361    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862   -1.6073   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -1.0297    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -1.3644   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -0.4174   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    0.8856   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    2.3119   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    1.0101    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -0.0808    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -0.6530   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -2.4224    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -3.3188   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   -2.3095    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.7243    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -0.0810    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385    0.4699    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -1.3386   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -1.0381   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5774    0.7431   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099   -1.2093   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850   -0.1028   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5426    1.6532    3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9220    2.8452    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2284    2.5488    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.4144   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    0.3317   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    1.1093   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 10  1  0
 26 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
M  END

  Mrv1652309112123032D          

 26 27  0  0  0  0            999 V2000
   -7.2860    2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5013    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8882    2.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036    2.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    2.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    3.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 10 25  1  0  0  0  0
  6 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259097

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=CC1C(O)CC2N=C(CC12)SCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO4S/c1-3-4-5-7-14(22)9-10-15-16-12-19(21-17(16)13-18(15)23)26-11-6-8-20(24)25-2/h9-10,14-18,22-23H,3-8,11-13H2,1-2H3

> <INCHI_KEY>
TUOQTRVLPKMMDB-UHFFFAOYSA-N

> <FORMULA>
C20H33NO4S

> <MOLECULAR_WEIGHT>
383.55

> <EXACT_MASS>
383.213029721

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.48927369585474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-{[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-3H,3aH,4H,5H,6H,6aH-cyclopenta[b]pyrrol-2-yl]sulfanyl}butanoate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.451344301

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.680578830235874

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.812268896682859

> <JCHEM_PKA_STRONGEST_BASIC>
5.030021836986793

> <JCHEM_POLAR_SURFACE_AREA>
79.12

> <JCHEM_REFRACTIVITY>
106.46369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-3H,3aH,4H,5H,6H,6aH-cyclopenta[b]pyrrol-2-yl]sulfanyl}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259097
     RDKit          3D
Tilsuprost
 59 60  0  0  0  0  0  0  0  0999 V2000
    8.3427    1.8492   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538    0.7415   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    0.3722    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -0.7096    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -0.4454   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    0.7154   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.9181   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    0.5705    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -0.0313    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.6728   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -2.1009    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -2.9766   -0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -2.0447    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -0.6123    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -0.5195    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.4016   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908   -0.2590   -1.7316 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992   -0.3164   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511   -0.1954   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9214   -0.2254   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0021    0.8891    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1113    1.7584    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1006    1.0243    1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2343    2.0603    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -0.3953   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    0.0202   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469    1.4931    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406    2.3216   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    2.6428    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    1.1215   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -0.1201   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592    1.2854    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -0.0361    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862   -1.6073   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -1.0297    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -1.3644   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -0.4174   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    0.8856   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    2.3119   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    1.0101    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -0.0808    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -0.6530   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -2.4224    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -3.3188   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   -2.3095    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.7243    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -0.0810    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385    0.4699    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -1.3386   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -1.0381   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5774    0.7431   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099   -1.2093   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850   -0.1028   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5426    1.6532    3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9220    2.8452    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2284    2.5488    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.4144   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    0.3317   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    1.1093   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 10  1  0
 26 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -13.600   5.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.136   5.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.991   4.626   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.527   5.102   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.382   4.072   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.918   4.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.773   3.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.309   3.993   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.164   2.962   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.325   1.431   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.918   0.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.888   1.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.658   3.283   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.627   4.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.780   3.801   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.619   2.269   0.000  0.00  0.00           N+0
HETATM   17  S   UNK     0       2.113   4.571   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.781   4.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.114   3.801   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.448   4.571   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.448   6.111   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.782   3.801   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.115   4.571   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.659   0.661   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.597   6.054   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   10                                                            
CONECT   26    6                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0259097
HETATM    1  C1  UNL     1       8.343   1.849  -0.473  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.354   0.742  -0.772  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.625   0.372   0.494  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.624  -0.710   0.315  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.521  -0.445  -0.638  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.652   0.715  -0.314  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.383   1.918  -0.262  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.906   0.571   0.958  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.759  -0.031   1.100  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.035  -0.673  -0.059  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.726  -2.101   0.375  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.788  -2.977  -0.706  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.620  -2.045   1.017  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.099  -0.612   0.940  1.00  0.00           C  
HETATM   15  N1  UNL     1      -2.427  -0.519   0.473  1.00  0.00           N  
HETATM   16  C13 UNL     1      -2.480  -0.402  -0.791  1.00  0.00           C  
HETATM   17  S1  UNL     1      -3.991  -0.259  -1.732  1.00  0.00           S  
HETATM   18  C14 UNL     1      -5.399  -0.316  -0.598  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.651  -0.195  -1.404  1.00  0.00           C  
HETATM   20  C16 UNL     1      -7.921  -0.225  -0.630  1.00  0.00           C  
HETATM   21  C17 UNL     1      -8.002   0.889   0.330  1.00  0.00           C  
HETATM   22  O3  UNL     1      -7.111   1.758   0.431  1.00  0.00           O  
HETATM   23  O4  UNL     1      -9.101   1.024   1.187  1.00  0.00           O  
HETATM   24  C18 UNL     1      -9.234   2.060   2.120  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.086  -0.395  -1.380  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.285   0.020  -0.164  1.00  0.00           C  
HETATM   27  H1  UNL     1       9.147   1.493   0.215  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.741   2.322  -1.379  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.754   2.643   0.069  1.00  0.00           H  
HETATM   30  H4  UNL     1       6.664   1.121  -1.550  1.00  0.00           H  
HETATM   31  H5  UNL     1       7.899  -0.120  -1.212  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.259   1.285   0.971  1.00  0.00           H  
HETATM   33  H7  UNL     1       7.405  -0.036   1.206  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.186  -1.607  -0.082  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.279  -1.030   1.321  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.863  -1.364  -0.613  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.915  -0.417  -1.668  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.907   0.886  -1.116  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.485   2.312  -1.153  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.358   1.010   1.870  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.296  -0.081   2.082  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.613  -0.653  -0.984  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.513  -2.422   1.084  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.709  -3.319  -0.807  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.521  -2.309   2.081  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.299  -2.724   0.463  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.933  -0.081   1.901  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.238   0.470   0.153  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.395  -1.339  -0.153  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.647  -1.038  -2.136  1.00  0.00           H  
HETATM   51  H25 UNL     1      -6.577   0.743  -2.014  1.00  0.00           H  
HETATM   52  H26 UNL     1      -8.110  -1.209  -0.147  1.00  0.00           H  
HETATM   53  H27 UNL     1      -8.785  -0.103  -1.348  1.00  0.00           H  
HETATM   54  H28 UNL     1      -9.543   1.653   3.109  1.00  0.00           H  
HETATM   55  H29 UNL     1      -9.922   2.845   1.754  1.00  0.00           H  
HETATM   56  H30 UNL     1      -8.228   2.549   2.217  1.00  0.00           H  
HETATM   57  H31 UNL     1      -0.836  -1.414  -1.700  1.00  0.00           H  
HETATM   58  H32 UNL     1      -1.051   0.332  -2.196  1.00  0.00           H  
HETATM   59  H33 UNL     1      -0.217   1.109  -0.055  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    8   38
CONECT    7   39
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   26   42
CONECT   11   12   13   43
CONECT   12   44
CONECT   13   14   45   46
CONECT   14   15   26   47
CONECT   15   16   16
CONECT   16   17   25
CONECT   17   18
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   54   55   56
CONECT   25   26   57   58
CONECT   26   59
END

HMDB0259097
     RDKit          3D
Tilsuprost
 59 60  0  0  0  0  0  0  0  0999 V2000
    8.3427    1.8492   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3538    0.7415   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    0.3722    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -0.7096    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -0.4454   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    0.7154   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.9181   -0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    0.5705    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -0.0313    1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -0.6728   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -2.1009    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -2.9766   -0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -2.0447    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -0.6123    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -0.5195    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.4016   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908   -0.2590   -1.7316 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992   -0.3164   -0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6511   -0.1954   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9214   -0.2254   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0021    0.8891    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1113    1.7584    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1006    1.0243    1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2343    2.0603    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -0.3953   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2845    0.0202   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1469    1.4931    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406    2.3216   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    2.6428    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    1.1215   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -0.1201   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592    1.2854    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -0.0361    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862   -1.6073   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -1.0297    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -1.3644   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -0.4174   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    0.8856   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    2.3119   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    1.0101    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -0.0808    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -0.6530   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -2.4224    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -3.3188   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   -2.3095    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.7243    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -0.0810    1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385    0.4699    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949   -1.3386   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474   -1.0381   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5774    0.7431   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099   -1.2093   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850   -0.1028   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5426    1.6532    3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9220    2.8452    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2284    2.5488    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.4144   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    0.3317   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    1.1093   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  8  9  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 4-{[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-3H,3ah,4H,5H,6H,6ah-cyclopenta[b]pyrrol-2-yl]sulfanyl}butanoic acid	HMDB
Methyl 4-{[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-3H,3ah,4H,5H,6H,6ah-cyclopenta[b]pyrrol-2-yl]sulphanyl}butanoate	HMDB
Methyl 4-{[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-3H,3ah,4H,5H,6H,6ah-cyclopenta[b]pyrrol-2-yl]sulphanyl}butanoic acid	HMDB

Chemical Formula

C₂₀H₃₃NO₄S

Average Molecular Weight

383.55

Monoisotopic Molecular Weight

383.213029721

IUPAC Name

methyl 4-{[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-3H,3aH,4H,5H,6H,6aH-cyclopenta[b]pyrrol-2-yl]sulfanyl}butanoate

Traditional Name

methyl 4-{[5-hydroxy-4-(3-hydroxyoct-1-en-1-yl)-3H,3aH,4H,5H,6H,6aH-cyclopenta[b]pyrrol-2-yl]sulfanyl}butanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1C(O)CC2N=C(CC12)SCCCC(=O)OC

InChI Identifier

InChI=1S/C20H33NO4S/c1-3-4-5-7-14(22)9-10-15-16-12-19(21-17(16)13-18(15)23)26-11-6-8-20(24)25-2/h9-10,14-18,22-23H,3-8,11-13H2,1-2H3

InChI Key

TUOQTRVLPKMMDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Imidothiolactone
Methyl ester
Pyrroline
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.02	ALOGPS
logP	2.45	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	5.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.12 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	106.46 m³·mol⁻¹	ChemAxon
Polarizability	43.49 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	228.107	30932474
DeepCCS	[M+Na]+	203.672	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tilsuprost	CCCCCC(O)C=CC1C(O)CC2N=C(CC12)SCCCC(=O)OC	4014.2	Standard polar	33892256
Tilsuprost	CCCCCC(O)C=CC1C(O)CC2N=C(CC12)SCCCC(=O)OC	2611.6	Standard non polar	33892256
Tilsuprost	CCCCCC(O)C=CC1C(O)CC2N=C(CC12)SCCCC(=O)OC	3016.2	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 - Tilsuprost GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-6696000000-717c91b29158e833db34	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilsuprost GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilsuprost GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilsuprost GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilsuprost GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilsuprost GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilsuprost GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilsuprost GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78409786

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Tilsuprost (HMDB0259097)

MOL for HMDB0259097 (Tilsuprost)

3D MOL for HMDB0259097 (Tilsuprost)

3D SDF for HMDB0259097 (Tilsuprost)

3D-SDF for HMDB0259097 (Tilsuprost)

PDB for HMDB0259097 (Tilsuprost)

3D PDB for HMDB0259097 (Tilsuprost)

SMILES for HMDB0259097 (Tilsuprost)

INCHI for HMDB0259097 (Tilsuprost)

Structure for HMDB0259097 (Tilsuprost)

3D Structure for HMDB0259097 (Tilsuprost)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra